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/PHYHIPL_1-0c516ff3/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_1-0c516ff3/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGACU_
curr_seq: _AGUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGACU
chainId: B, chainSeq: AGUCCUCAGUGUGUAGCCUAGG
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 22 nucleotides
chain B contains 22 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: 230
n_atoms_counter: 230
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: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 20, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 19, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 18, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 9, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 2, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 42
nucl1: 1, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 43
nucl1: 0, chain1: 0, <---> nucl2: 21, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 44
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 44.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/PHYHIPL_1-0c516ff3/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_1-0c516ff3/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGACU_
curr_seq: _AGUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGACU
chainId: B, chainSeq: AGUCCUCAGUGUGUAGCCUAGG
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 22 nucleotides
chain B contains 22 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: 230
n_atoms_counter: 230
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: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 20, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 19, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 18, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 9, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 2, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 42
nucl1: 1, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 43
nucl1: 0, chain1: 0, <---> nucl2: 21, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 44
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 44.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/PHYHIPL_1-0c516ff3/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_1-0c516ff3/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGACU_
curr_seq: _AGUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGACU
chainId: B, chainSeq: AGUCCUCAGUGUGUAGCCUAGG
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 22 nucleotides
chain B contains 22 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: 230
n_atoms_counter: 230
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: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 20, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 19, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 18, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 9, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 2, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 42
nucl1: 1, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 43
nucl1: 0, chain1: 0, <---> nucl2: 21, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 44
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 44.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/PHYHIPL_1-0c516ff3/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_1-0c516ff3/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGACU_
curr_seq: _AGUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGACU
chainId: B, chainSeq: AGUCCUCAGUGUGUAGCCUAGG
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 22 nucleotides
chain B contains 22 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: 230
n_atoms_counter: 230
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: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 20, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 19, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 18, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 9, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 2, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 42
nucl1: 1, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 43
nucl1: 0, chain1: 0, <---> nucl2: 21, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 44
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 44.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/PHYHIPL_1-0c516ff3/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_1-0c516ff3/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGACU_
curr_seq: _AGUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGACU
chainId: B, chainSeq: AGUCCUCAGUGUGUAGCCUAGG
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 22 nucleotides
chain B contains 22 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: 230
n_atoms_counter: 230
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: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 20, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 19, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 18, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 9, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 2, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 42
nucl1: 1, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 43
nucl1: 0, chain1: 0, <---> nucl2: 21, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 44
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 44.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/PHYHIPL_1-0c516ff3/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_1-0c516ff3/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGACU_
curr_seq: _AGUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGACU
chainId: B, chainSeq: AGUCCUCAGUGUGUAGCCUAGG
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 22 nucleotides
chain B contains 22 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: 230
n_atoms_counter: 230
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: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 20, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 19, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 18, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 9, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 2, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 42
nucl1: 1, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 43
nucl1: 0, chain1: 0, <---> nucl2: 21, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 44
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 44.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/PHYHIPL_1-0c516ff3/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_1-0c516ff3/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGACU_
curr_seq: _AGUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGACU
chainId: B, chainSeq: AGUCCUCAGUGUGUAGCCUAGG
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 22 nucleotides
chain B contains 22 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: 230
n_atoms_counter: 230
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: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 20, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 19, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 18, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 9, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 2, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 42
nucl1: 1, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 43
nucl1: 0, chain1: 0, <---> nucl2: 21, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 44
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 44.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/PHYHIPL_1-0c516ff3/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_1-0c516ff3/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGACU_
curr_seq: _AGUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGACU
chainId: B, chainSeq: AGUCCUCAGUGUGUAGCCUAGG
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 22 nucleotides
chain B contains 22 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: 230
n_atoms_counter: 230
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: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 20, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 19, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 18, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 9, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 2, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 42
nucl1: 1, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 43
nucl1: 0, chain1: 0, <---> nucl2: 21, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 44
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 44.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/PHYHIPL_1-0c516ff3/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_1-0c516ff3/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGACU_
curr_seq: _AGUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGACU
chainId: B, chainSeq: AGUCCUCAGUGUGUAGCCUAGG
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 22 nucleotides
chain B contains 22 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: 230
n_atoms_counter: 230
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: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 20, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 19, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 18, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 9, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 2, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 42
nucl1: 1, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 43
nucl1: 0, chain1: 0, <---> nucl2: 21, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 44
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 44.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/PHYHIPL_1-0c516ff3/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_1-0c516ff3/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGACU_
curr_seq: _AGUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGACU
chainId: B, chainSeq: AGUCCUCAGUGUGUAGCCUAGG
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 22 nucleotides
chain B contains 22 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: 230
n_atoms_counter: 230
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: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 20, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 19, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 18, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 9, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 2, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 42
nucl1: 1, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 43
nucl1: 0, chain1: 0, <---> nucl2: 21, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 44
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 44.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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: 718.891558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 718.891558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.952987 (E_RNA)
where:
Base-Base interactions energy: 0.219
where: short stacking energy: 0.219
Base-Backbone interact. energy: -0.000
local terms energy: -172.050567
where:
bonds (distance) C4'-P energy: -42.749
bonds (distance) P-C4' energy: -41.154
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -36.954
tors. eta vs tors. theta energy: -18.887
Dist. restrs. and SS energy: 827.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.879 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 718.891558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 718.891558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.952987 (E_RNA)
where:
Base-Base interactions energy: 0.219
where: short stacking energy: 0.219
Base-Backbone interact. energy: -0.000
local terms energy: -172.050567
where:
bonds (distance) C4'-P energy: -42.749
bonds (distance) P-C4' energy: -41.154
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -36.954
tors. eta vs tors. theta energy: -18.887
Dist. restrs. and SS energy: 827.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.879 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 718.891558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 718.891558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.952987 (E_RNA)
where:
Base-Base interactions energy: 0.219
where: short stacking energy: 0.219
Base-Backbone interact. energy: -0.000
local terms energy: -172.050567
where:
bonds (distance) C4'-P energy: -42.749
bonds (distance) P-C4' energy: -41.154
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -36.954
tors. eta vs tors. theta energy: -18.887
Dist. restrs. and SS energy: 827.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.879 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 718.891558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 718.891558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.952987 (E_RNA)
where:
Base-Base interactions energy: 0.219
where: short stacking energy: 0.219
Base-Backbone interact. energy: -0.000
local terms energy: -172.050567
where:
bonds (distance) C4'-P energy: -42.749
bonds (distance) P-C4' energy: -41.154
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -36.954
tors. eta vs tors. theta energy: -18.887
Dist. restrs. and SS energy: 827.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.879 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 718.891558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 718.891558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.952987 (E_RNA)
where:
Base-Base interactions energy: 0.219
where: short stacking energy: 0.219
Base-Backbone interact. energy: -0.000
local terms energy: -172.050567
where:
bonds (distance) C4'-P energy: -42.749
bonds (distance) P-C4' energy: -41.154
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -36.954
tors. eta vs tors. theta energy: -18.887
Dist. restrs. and SS energy: 827.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.879 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 718.891558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 718.891558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.952987 (E_RNA)
where:
Base-Base interactions energy: 0.219
where: short stacking energy: 0.219
Base-Backbone interact. energy: -0.000
local terms energy: -172.050567
where:
bonds (distance) C4'-P energy: -42.749
bonds (distance) P-C4' energy: -41.154
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -36.954
tors. eta vs tors. theta energy: -18.887
Dist. restrs. and SS energy: 827.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.879 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 718.891558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 718.891558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.952987 (E_RNA)
where:
Base-Base interactions energy: 0.219
where: short stacking energy: 0.219
Base-Backbone interact. energy: -0.000
local terms energy: -172.050567
where:
bonds (distance) C4'-P energy: -42.749
bonds (distance) P-C4' energy: -41.154
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -36.954
tors. eta vs tors. theta energy: -18.887
Dist. restrs. and SS energy: 827.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.879 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 718.891558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 718.891558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.952987 (E_RNA)
where:
Base-Base interactions energy: 0.219
where: short stacking energy: 0.219
Base-Backbone interact. energy: -0.000
local terms energy: -172.050567
where:
bonds (distance) C4'-P energy: -42.749
bonds (distance) P-C4' energy: -41.154
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -36.954
tors. eta vs tors. theta energy: -18.887
Dist. restrs. and SS energy: 827.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.879 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 718.891558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 718.891558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.952987 (E_RNA)
where:
Base-Base interactions energy: 0.219
where: short stacking energy: 0.219
Base-Backbone interact. energy: -0.000
local terms energy: -172.050567
where:
bonds (distance) C4'-P energy: -42.749
bonds (distance) P-C4' energy: -41.154
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -36.954
tors. eta vs tors. theta energy: -18.887
Dist. restrs. and SS energy: 827.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.879 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 718.891558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 718.891558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.952987 (E_RNA)
where:
Base-Base interactions energy: 0.219
where: short stacking energy: 0.219
Base-Backbone interact. energy: -0.000
local terms energy: -172.050567
where:
bonds (distance) C4'-P energy: -42.749
bonds (distance) P-C4' energy: -41.154
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -36.954
tors. eta vs tors. theta energy: -18.887
Dist. restrs. and SS energy: 827.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.879 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -369.647856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.647856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.706814 (E_RNA)
where:
Base-Base interactions energy: -249.898
where: short stacking energy: -81.478
Base-Backbone interact. energy: -0.569
local terms energy: -131.552276
where:
bonds (distance) C4'-P energy: -28.112
bonds (distance) P-C4' energy: -30.585
flat angles C4'-P-C4' energy: -28.525
flat angles P-C4'-P energy: -20.195
tors. eta vs tors. theta energy: -24.136
Dist. restrs. and SS energy: 10.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -395.129243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.129243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.861895 (E_RNA)
where:
Base-Base interactions energy: -283.233
where: short stacking energy: -116.229
Base-Backbone interact. energy: -0.148
local terms energy: -128.615115
where:
bonds (distance) C4'-P energy: -25.547
bonds (distance) P-C4' energy: -30.912
flat angles C4'-P-C4' energy: -25.135
flat angles P-C4'-P energy: -17.767
tors. eta vs tors. theta energy: -29.254
Dist. restrs. and SS energy: 15.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -334.238468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.238468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.740971 (E_RNA)
where:
Base-Base interactions energy: -227.746
where: short stacking energy: -66.933
Base-Backbone interact. energy: -0.115
local terms energy: -112.886340
where:
bonds (distance) C4'-P energy: -27.256
bonds (distance) P-C4' energy: -22.771
flat angles C4'-P-C4' energy: -23.526
flat angles P-C4'-P energy: -20.802
tors. eta vs tors. theta energy: -18.531
Dist. restrs. and SS energy: 6.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -332.041126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.041126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.505797 (E_RNA)
where:
Base-Base interactions energy: -232.298
where: short stacking energy: -90.669
Base-Backbone interact. energy: -0.244
local terms energy: -115.963929
where:
bonds (distance) C4'-P energy: -25.504
bonds (distance) P-C4' energy: -34.695
flat angles C4'-P-C4' energy: -23.832
flat angles P-C4'-P energy: -8.708
tors. eta vs tors. theta energy: -23.225
Dist. restrs. and SS energy: 16.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -348.879832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.879832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.618637 (E_RNA)
where:
Base-Base interactions energy: -254.891
where: short stacking energy: -85.615
Base-Backbone interact. energy: 0.492
local terms energy: -107.220041
where:
bonds (distance) C4'-P energy: -27.885
bonds (distance) P-C4' energy: -26.430
flat angles C4'-P-C4' energy: -20.703
flat angles P-C4'-P energy: -8.593
tors. eta vs tors. theta energy: -23.609
Dist. restrs. and SS energy: 12.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -300.218287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.218287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.794404 (E_RNA)
where:
Base-Base interactions energy: -215.120
where: short stacking energy: -81.331
Base-Backbone interact. energy: -0.525
local terms energy: -106.352389
where:
bonds (distance) C4'-P energy: -21.752
bonds (distance) P-C4' energy: -25.726
flat angles C4'-P-C4' energy: -27.871
flat angles P-C4'-P energy: -8.321
tors. eta vs tors. theta energy: -22.682
Dist. restrs. and SS energy: 21.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -329.989285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.989285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.800397 (E_RNA)
where:
Base-Base interactions energy: -247.750
where: short stacking energy: -88.762
Base-Backbone interact. energy: -1.125
local terms energy: -98.307466
where:
bonds (distance) C4'-P energy: -19.318
bonds (distance) P-C4' energy: -27.569
flat angles C4'-P-C4' energy: -16.303
flat angles P-C4'-P energy: -12.998
tors. eta vs tors. theta energy: -22.119
Dist. restrs. and SS energy: 14.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.382 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -326.916424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.916424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.367287 (E_RNA)
where:
Base-Base interactions energy: -241.899
where: short stacking energy: -77.587
Base-Backbone interact. energy: -0.061
local terms energy: -96.406838
where:
bonds (distance) C4'-P energy: -26.447
bonds (distance) P-C4' energy: -18.100
flat angles C4'-P-C4' energy: -17.478
flat angles P-C4'-P energy: -11.110
tors. eta vs tors. theta energy: -23.272
Dist. restrs. and SS energy: 11.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -356.424941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.424941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.374674 (E_RNA)
where:
Base-Base interactions energy: -254.918
where: short stacking energy: -95.056
Base-Backbone interact. energy: 1.384
local terms energy: -116.840775
where:
bonds (distance) C4'-P energy: -30.185
bonds (distance) P-C4' energy: -22.832
flat angles C4'-P-C4' energy: -30.381
flat angles P-C4'-P energy: -12.610
tors. eta vs tors. theta energy: -20.832
Dist. restrs. and SS energy: 13.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -302.457525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.457525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.883996 (E_RNA)
where:
Base-Base interactions energy: -205.497
where: short stacking energy: -85.362
Base-Backbone interact. energy: -0.411
local terms energy: -119.324535
where:
bonds (distance) C4'-P energy: -22.907
bonds (distance) P-C4' energy: -28.200
flat angles C4'-P-C4' energy: -25.385
flat angles P-C4'-P energy: -14.630
tors. eta vs tors. theta energy: -28.203
Dist. restrs. and SS energy: 22.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -395.301710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.301710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.646546 (E_RNA)
where:
Base-Base interactions energy: -274.289
where: short stacking energy: -102.566
Base-Backbone interact. energy: -0.500
local terms energy: -133.141484
where:
bonds (distance) C4'-P energy: -28.087
bonds (distance) P-C4' energy: -32.955
flat angles C4'-P-C4' energy: -29.775
flat angles P-C4'-P energy: -19.299
tors. eta vs tors. theta energy: -23.026
Dist. restrs. and SS energy: 11.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -424.020443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.020443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.888031 (E_RNA)
where:
Base-Base interactions energy: -308.331
where: short stacking energy: -104.699
Base-Backbone interact. energy: -0.164
local terms energy: -125.393223
where:
bonds (distance) C4'-P energy: -29.307
bonds (distance) P-C4' energy: -27.962
flat angles C4'-P-C4' energy: -27.743
flat angles P-C4'-P energy: -14.057
tors. eta vs tors. theta energy: -26.324
Dist. restrs. and SS energy: 9.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -372.596193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.596193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.783721 (E_RNA)
where:
Base-Base interactions energy: -268.368
where: short stacking energy: -89.856
Base-Backbone interact. energy: -0.377
local terms energy: -112.039136
where:
bonds (distance) C4'-P energy: -31.255
bonds (distance) P-C4' energy: -31.913
flat angles C4'-P-C4' energy: -15.981
flat angles P-C4'-P energy: -12.571
tors. eta vs tors. theta energy: -20.319
Dist. restrs. and SS energy: 8.188 (S_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: -412.591859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.591859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.953539 (E_RNA)
where:
Base-Base interactions energy: -312.992
where: short stacking energy: -107.336
Base-Backbone interact. energy: -0.515
local terms energy: -106.445832
where:
bonds (distance) C4'-P energy: -22.215
bonds (distance) P-C4' energy: -25.204
flat angles C4'-P-C4' energy: -17.626
flat angles P-C4'-P energy: -16.976
tors. eta vs tors. theta energy: -24.425
Dist. restrs. and SS energy: 7.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -359.011135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.011135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.628470 (E_RNA)
where:
Base-Base interactions energy: -249.332
where: short stacking energy: -97.969
Base-Backbone interact. energy: -0.033
local terms energy: -124.310220
where:
bonds (distance) C4'-P energy: -27.230
bonds (distance) P-C4' energy: -30.790
flat angles C4'-P-C4' energy: -27.358
flat angles P-C4'-P energy: -14.992
tors. eta vs tors. theta energy: -23.941
Dist. restrs. and SS energy: 14.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -398.609153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.609153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.466173 (E_RNA)
where:
Base-Base interactions energy: -299.086
where: short stacking energy: -118.520
Base-Backbone interact. energy: -0.881
local terms energy: -111.786889
where:
bonds (distance) C4'-P energy: -22.631
bonds (distance) P-C4' energy: -23.710
flat angles C4'-P-C4' energy: -22.047
flat angles P-C4'-P energy: -13.169
tors. eta vs tors. theta energy: -30.230
Dist. restrs. and SS energy: 11.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -346.925791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.925791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.257854 (E_RNA)
where:
Base-Base interactions energy: -260.051
where: short stacking energy: -85.435
Base-Backbone interact. energy: -0.613
local terms energy: -94.593714
where:
bonds (distance) C4'-P energy: -19.912
bonds (distance) P-C4' energy: -24.804
flat angles C4'-P-C4' energy: -16.304
flat angles P-C4'-P energy: -10.683
tors. eta vs tors. theta energy: -22.891
Dist. restrs. and SS energy: 8.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -379.271715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.271715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.547137 (E_RNA)
where:
Base-Base interactions energy: -287.819
where: short stacking energy: -101.469
Base-Backbone interact. energy: -0.388
local terms energy: -101.340525
where:
bonds (distance) C4'-P energy: -16.224
bonds (distance) P-C4' energy: -24.246
flat angles C4'-P-C4' energy: -19.468
flat angles P-C4'-P energy: -14.626
tors. eta vs tors. theta energy: -26.776
Dist. restrs. and SS energy: 10.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -304.488932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.488932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.627137 (E_RNA)
where:
Base-Base interactions energy: -234.806
where: short stacking energy: -81.929
Base-Backbone interact. energy: 0.363
local terms energy: -83.183878
where:
bonds (distance) C4'-P energy: -17.939
bonds (distance) P-C4' energy: -25.236
flat angles C4'-P-C4' energy: -10.231
flat angles P-C4'-P energy: -9.066
tors. eta vs tors. theta energy: -20.711
Dist. restrs. and SS energy: 13.138 (S_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: -374.595909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.595909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.237008 (E_RNA)
where:
Base-Base interactions energy: -268.363
where: short stacking energy: -106.286
Base-Backbone interact. energy: -0.059
local terms energy: -117.815067
where:
bonds (distance) C4'-P energy: -21.209
bonds (distance) P-C4' energy: -29.940
flat angles C4'-P-C4' energy: -27.813
flat angles P-C4'-P energy: -14.062
tors. eta vs tors. theta energy: -24.790
Dist. restrs. and SS energy: 11.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -448.714160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.714160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.738971 (E_RNA)
where:
Base-Base interactions energy: -324.889
where: short stacking energy: -111.980
Base-Backbone interact. energy: -0.041
local terms energy: -137.373237
where:
bonds (distance) C4'-P energy: -28.056
bonds (distance) P-C4' energy: -33.447
flat angles C4'-P-C4' energy: -31.528
flat angles P-C4'-P energy: -18.021
tors. eta vs tors. theta energy: -26.321
Dist. restrs. and SS energy: 13.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -415.122380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.122380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.481169 (E_RNA)
where:
Base-Base interactions energy: -299.410
where: short stacking energy: -112.910
Base-Backbone interact. energy: -0.713
local terms energy: -123.379568
where:
bonds (distance) C4'-P energy: -27.155
bonds (distance) P-C4' energy: -34.834
flat angles C4'-P-C4' energy: -26.952
flat angles P-C4'-P energy: -16.053
tors. eta vs tors. theta energy: -18.386
Dist. restrs. and SS energy: 8.359 (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: 5
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -447.911980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.911980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.963155 (E_RNA)
where:
Base-Base interactions energy: -344.645
where: short stacking energy: -115.992
Base-Backbone interact. energy: -1.038
local terms energy: -108.280661
where:
bonds (distance) C4'-P energy: -24.858
bonds (distance) P-C4' energy: -22.501
flat angles C4'-P-C4' energy: -17.910
flat angles P-C4'-P energy: -16.867
tors. eta vs tors. theta energy: -26.145
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: 4, replica: 3
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -406.322414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.322414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.279926 (E_RNA)
where:
Base-Base interactions energy: -301.143
where: short stacking energy: -95.572
Base-Backbone interact. energy: -0.863
local terms energy: -108.595815
where:
bonds (distance) C4'-P energy: -21.436
bonds (distance) P-C4' energy: -23.009
flat angles C4'-P-C4' energy: -22.315
flat angles P-C4'-P energy: -15.579
tors. eta vs tors. theta energy: -26.257
Dist. restrs. and SS energy: 3.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -451.916644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.916644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.230079 (E_RNA)
where:
Base-Base interactions energy: -338.312
where: short stacking energy: -133.372
Base-Backbone interact. energy: -0.366
local terms energy: -123.555205
where:
bonds (distance) C4'-P energy: -25.600
bonds (distance) P-C4' energy: -31.985
flat angles C4'-P-C4' energy: -21.582
flat angles P-C4'-P energy: -14.560
tors. eta vs tors. theta energy: -29.829
Dist. restrs. and SS energy: 10.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -365.503167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.503167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.226745 (E_RNA)
where:
Base-Base interactions energy: -269.336
where: short stacking energy: -111.506
Base-Backbone interact. energy: -0.254
local terms energy: -110.503356
where:
bonds (distance) C4'-P energy: -22.113
bonds (distance) P-C4' energy: -29.572
flat angles C4'-P-C4' energy: -16.789
flat angles P-C4'-P energy: -16.407
tors. eta vs tors. theta energy: -25.622
Dist. restrs. and SS energy: 12.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -486.334444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.334444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.030122 (E_RNA)
where:
Base-Base interactions energy: -363.020
where: short stacking energy: -141.986
Base-Backbone interact. energy: -0.492
local terms energy: -128.518429
where:
bonds (distance) C4'-P energy: -25.045
bonds (distance) P-C4' energy: -29.722
flat angles C4'-P-C4' energy: -19.959
flat angles P-C4'-P energy: -14.008
tors. eta vs tors. theta energy: -39.784
Dist. restrs. and SS energy: 5.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -398.386923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.386923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.026565 (E_RNA)
where:
Base-Base interactions energy: -305.168
where: short stacking energy: -98.907
Base-Backbone interact. energy: 0.772
local terms energy: -98.630380
where:
bonds (distance) C4'-P energy: -16.752
bonds (distance) P-C4' energy: -25.522
flat angles C4'-P-C4' energy: -10.863
flat angles P-C4'-P energy: -17.946
tors. eta vs tors. theta energy: -27.547
Dist. restrs. and SS energy: 4.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -411.428244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.428244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.043244 (E_RNA)
where:
Base-Base interactions energy: -308.810
where: short stacking energy: -111.333
Base-Backbone interact. energy: -0.114
local terms energy: -119.119591
where:
bonds (distance) C4'-P energy: -25.326
bonds (distance) P-C4' energy: -27.444
flat angles C4'-P-C4' energy: -20.119
flat angles P-C4'-P energy: -12.021
tors. eta vs tors. theta energy: -34.209
Dist. restrs. and SS energy: 16.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -318.874780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.874780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.621544 (E_RNA)
where:
Base-Base interactions energy: -221.400
where: short stacking energy: -86.937
Base-Backbone interact. energy: 0.590
local terms energy: -108.826504
where:
bonds (distance) C4'-P energy: -30.583
bonds (distance) P-C4' energy: -23.703
flat angles C4'-P-C4' energy: -19.636
flat angles P-C4'-P energy: -14.390
tors. eta vs tors. theta energy: -20.515
Dist. restrs. and SS energy: 10.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -469.429160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.429160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.984207 (E_RNA)
where:
Base-Base interactions energy: -342.591
where: short stacking energy: -128.472
Base-Backbone interact. energy: -0.518
local terms energy: -135.875351
where:
bonds (distance) C4'-P energy: -24.650
bonds (distance) P-C4' energy: -29.641
flat angles C4'-P-C4' energy: -29.862
flat angles P-C4'-P energy: -21.663
tors. eta vs tors. theta energy: -30.059
Dist. restrs. and SS energy: 9.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -445.379345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.379345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.548564 (E_RNA)
where:
Base-Base interactions energy: -316.140
where: short stacking energy: -121.482
Base-Backbone interact. energy: -0.248
local terms energy: -144.212776
where:
bonds (distance) C4'-P energy: -29.398
bonds (distance) P-C4' energy: -29.838
flat angles C4'-P-C4' energy: -30.828
flat angles P-C4'-P energy: -25.588
tors. eta vs tors. theta energy: -28.561
Dist. restrs. and SS energy: 15.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -433.501495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.501495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.030212 (E_RNA)
where:
Base-Base interactions energy: -320.724
where: short stacking energy: -109.150
Base-Backbone interact. energy: -0.164
local terms energy: -120.141725
where:
bonds (distance) C4'-P energy: -25.840
bonds (distance) P-C4' energy: -24.903
flat angles C4'-P-C4' energy: -25.040
flat angles P-C4'-P energy: -14.243
tors. eta vs tors. theta energy: -30.116
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: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -449.403195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.403195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.493309 (E_RNA)
where:
Base-Base interactions energy: -348.776
where: short stacking energy: -125.060
Base-Backbone interact. energy: -0.498
local terms energy: -106.580037
where:
bonds (distance) C4'-P energy: -16.457
bonds (distance) P-C4' energy: -25.083
flat angles C4'-P-C4' energy: -27.265
flat angles P-C4'-P energy: -10.679
tors. eta vs tors. theta energy: -27.095
Dist. restrs. and SS energy: 6.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -411.732845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.732845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.805006 (E_RNA)
where:
Base-Base interactions energy: -302.763
where: short stacking energy: -111.920
Base-Backbone interact. energy: -1.459
local terms energy: -117.728584
where:
bonds (distance) C4'-P energy: -25.106
bonds (distance) P-C4' energy: -27.419
flat angles C4'-P-C4' energy: -26.788
flat angles P-C4'-P energy: -13.299
tors. eta vs tors. theta energy: -25.117
Dist. restrs. and SS energy: 10.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -497.954140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.954140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.749574 (E_RNA)
where:
Base-Base interactions energy: -372.103
where: short stacking energy: -138.141
Base-Backbone interact. energy: -0.145
local terms energy: -130.501029
where:
bonds (distance) C4'-P energy: -31.502
bonds (distance) P-C4' energy: -27.719
flat angles C4'-P-C4' energy: -19.153
flat angles P-C4'-P energy: -13.378
tors. eta vs tors. theta energy: -38.749
Dist. restrs. and SS energy: 4.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -365.206289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.206289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.383951 (E_RNA)
where:
Base-Base interactions energy: -262.745
where: short stacking energy: -101.536
Base-Backbone interact. energy: -0.307
local terms energy: -121.819582
where:
bonds (distance) C4'-P energy: -20.782
bonds (distance) P-C4' energy: -24.782
flat angles C4'-P-C4' energy: -28.226
flat angles P-C4'-P energy: -19.448
tors. eta vs tors. theta energy: -28.581
Dist. restrs. and SS energy: 18.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -428.367987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.367987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.362090 (E_RNA)
where:
Base-Base interactions energy: -313.782
where: short stacking energy: -120.827
Base-Backbone interact. energy: -0.459
local terms energy: -128.120389
where:
bonds (distance) C4'-P energy: -31.514
bonds (distance) P-C4' energy: -27.889
flat angles C4'-P-C4' energy: -16.296
flat angles P-C4'-P energy: -16.760
tors. eta vs tors. theta energy: -35.661
Dist. restrs. and SS energy: 13.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -363.153972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.153972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.074791 (E_RNA)
where:
Base-Base interactions energy: -271.220
where: short stacking energy: -104.951
Base-Backbone interact. energy: -1.248
local terms energy: -110.606864
where:
bonds (distance) C4'-P energy: -23.350
bonds (distance) P-C4' energy: -19.544
flat angles C4'-P-C4' energy: -19.147
flat angles P-C4'-P energy: -18.952
tors. eta vs tors. theta energy: -29.614
Dist. restrs. and SS energy: 19.921 (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: 5
Temperature: 1.350000
Total energy: -363.351651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.351651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.613550 (E_RNA)
where:
Base-Base interactions energy: -279.127
where: short stacking energy: -108.615
Base-Backbone interact. energy: -0.541
local terms energy: -92.945382
where:
bonds (distance) C4'-P energy: -17.653
bonds (distance) P-C4' energy: -16.015
flat angles C4'-P-C4' energy: -21.330
flat angles P-C4'-P energy: -6.807
tors. eta vs tors. theta energy: -31.141
Dist. restrs. and SS energy: 9.262 (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: 2
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -467.476556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.476556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.369810 (E_RNA)
where:
Base-Base interactions energy: -342.497
where: short stacking energy: -124.647
Base-Backbone interact. energy: -0.367
local terms energy: -135.505776
where:
bonds (distance) C4'-P energy: -28.269
bonds (distance) P-C4' energy: -27.100
flat angles C4'-P-C4' energy: -27.272
flat angles P-C4'-P energy: -20.515
tors. eta vs tors. theta energy: -32.350
Dist. restrs. and SS energy: 10.893 (S_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: -454.454556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.454556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.587104 (E_RNA)
where:
Base-Base interactions energy: -349.347
where: short stacking energy: -128.516
Base-Backbone interact. energy: -0.430
local terms energy: -116.810446
where:
bonds (distance) C4'-P energy: -22.901
bonds (distance) P-C4' energy: -24.773
flat angles C4'-P-C4' energy: -26.286
flat angles P-C4'-P energy: -11.782
tors. eta vs tors. theta energy: -31.069
Dist. restrs. and SS energy: 12.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -506.053986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.053986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.454216 (E_RNA)
where:
Base-Base interactions energy: -374.121
where: short stacking energy: -134.896
Base-Backbone interact. energy: -0.388
local terms energy: -136.944456
where:
bonds (distance) C4'-P energy: -26.593
bonds (distance) P-C4' energy: -29.978
flat angles C4'-P-C4' energy: -28.094
flat angles P-C4'-P energy: -21.080
tors. eta vs tors. theta energy: -31.199
Dist. restrs. and SS energy: 5.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -439.193179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.193179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.390010 (E_RNA)
where:
Base-Base interactions energy: -319.033
where: short stacking energy: -122.177
Base-Backbone interact. energy: -0.274
local terms energy: -131.083996
where:
bonds (distance) C4'-P energy: -24.946
bonds (distance) P-C4' energy: -31.459
flat angles C4'-P-C4' energy: -23.532
flat angles P-C4'-P energy: -19.149
tors. eta vs tors. theta energy: -31.999
Dist. restrs. and SS energy: 11.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -513.285030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.285030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.083498 (E_RNA)
where:
Base-Base interactions energy: -366.554
where: short stacking energy: -127.225
Base-Backbone interact. energy: 0.268
local terms energy: -148.797291
where:
bonds (distance) C4'-P energy: -29.987
bonds (distance) P-C4' energy: -30.779
flat angles C4'-P-C4' energy: -29.172
flat angles P-C4'-P energy: -22.248
tors. eta vs tors. theta energy: -36.613
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -435.123707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.123707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.649200 (E_RNA)
where:
Base-Base interactions energy: -314.741
where: short stacking energy: -119.957
Base-Backbone interact. energy: -0.842
local terms energy: -130.066888
where:
bonds (distance) C4'-P energy: -25.463
bonds (distance) P-C4' energy: -29.058
flat angles C4'-P-C4' energy: -27.072
flat angles P-C4'-P energy: -17.492
tors. eta vs tors. theta energy: -30.982
Dist. restrs. and SS energy: 10.525 (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: 10
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -454.652726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.652726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.742852 (E_RNA)
where:
Base-Base interactions energy: -336.265
where: short stacking energy: -123.176
Base-Backbone interact. energy: -0.497
local terms energy: -127.980769
where:
bonds (distance) C4'-P energy: -20.647
bonds (distance) P-C4' energy: -22.921
flat angles C4'-P-C4' energy: -28.791
flat angles P-C4'-P energy: -23.621
tors. eta vs tors. theta energy: -32.001
Dist. restrs. and SS energy: 10.090 (S_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: 6
Temperature: 1.250000
Total energy: -403.769192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.769192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.776465 (E_RNA)
where:
Base-Base interactions energy: -300.825
where: short stacking energy: -110.432
Base-Backbone interact. energy: -1.383
local terms energy: -107.568992
where:
bonds (distance) C4'-P energy: -20.382
bonds (distance) P-C4' energy: -21.465
flat angles C4'-P-C4' energy: -21.727
flat angles P-C4'-P energy: -14.821
tors. eta vs tors. theta energy: -29.173
Dist. restrs. and SS energy: 6.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -454.836369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.836369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.497992 (E_RNA)
where:
Base-Base interactions energy: -336.335
where: short stacking energy: -132.657
Base-Backbone interact. energy: 0.138
local terms energy: -131.301167
where:
bonds (distance) C4'-P energy: -27.818
bonds (distance) P-C4' energy: -25.431
flat angles C4'-P-C4' energy: -25.257
flat angles P-C4'-P energy: -16.194
tors. eta vs tors. theta energy: -36.602
Dist. restrs. and SS energy: 12.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -379.726112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.726112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.820389 (E_RNA)
where:
Base-Base interactions energy: -274.035
where: short stacking energy: -97.952
Base-Backbone interact. energy: -0.225
local terms energy: -112.715680
where:
bonds (distance) C4'-P energy: -20.577
bonds (distance) P-C4' energy: -27.230
flat angles C4'-P-C4' energy: -28.014
flat angles P-C4'-P energy: -10.997
tors. eta vs tors. theta energy: -25.899
Dist. restrs. and SS energy: 6.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -477.866381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.866381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.514128 (E_RNA)
where:
Base-Base interactions energy: -347.065
where: short stacking energy: -125.335
Base-Backbone interact. energy: -0.898
local terms energy: -143.551669
where:
bonds (distance) C4'-P energy: -27.170
bonds (distance) P-C4' energy: -34.099
flat angles C4'-P-C4' energy: -37.225
flat angles P-C4'-P energy: -18.727
tors. eta vs tors. theta energy: -26.332
Dist. restrs. and SS energy: 13.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -506.176695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.176695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.346037 (E_RNA)
where:
Base-Base interactions energy: -378.058
where: short stacking energy: -142.181
Base-Backbone interact. energy: -0.312
local terms energy: -132.679292
where:
bonds (distance) C4'-P energy: -23.614
bonds (distance) P-C4' energy: -26.631
flat angles C4'-P-C4' energy: -30.908
flat angles P-C4'-P energy: -17.581
tors. eta vs tors. theta energy: -33.944
Dist. restrs. and SS energy: 4.169 (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: 1
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -458.221564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.221564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.439776 (E_RNA)
where:
Base-Base interactions energy: -327.506
where: short stacking energy: -110.402
Base-Backbone interact. energy: 1.311
local terms energy: -139.245466
where:
bonds (distance) C4'-P energy: -29.214
bonds (distance) P-C4' energy: -29.601
flat angles C4'-P-C4' energy: -26.191
flat angles P-C4'-P energy: -25.304
tors. eta vs tors. theta energy: -28.935
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: 9
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -520.140472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.140472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.810915 (E_RNA)
where:
Base-Base interactions energy: -394.433
where: short stacking energy: -145.496
Base-Backbone interact. energy: -0.958
local terms energy: -130.420054
where:
bonds (distance) C4'-P energy: -17.416
bonds (distance) P-C4' energy: -25.160
flat angles C4'-P-C4' energy: -27.748
flat angles P-C4'-P energy: -19.266
tors. eta vs tors. theta energy: -40.830
Dist. restrs. and SS energy: 5.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -464.509584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.509584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.425663 (E_RNA)
where:
Base-Base interactions energy: -340.497
where: short stacking energy: -121.787
Base-Backbone interact. energy: -0.260
local terms energy: -134.668820
where:
bonds (distance) C4'-P energy: -30.822
bonds (distance) P-C4' energy: -27.948
flat angles C4'-P-C4' energy: -28.440
flat angles P-C4'-P energy: -12.642
tors. eta vs tors. theta energy: -34.816
Dist. restrs. and SS energy: 10.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -458.602758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.602758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.674364 (E_RNA)
where:
Base-Base interactions energy: -335.558
where: short stacking energy: -131.453
Base-Backbone interact. energy: -1.571
local terms energy: -126.545525
where:
bonds (distance) C4'-P energy: -20.059
bonds (distance) P-C4' energy: -31.295
flat angles C4'-P-C4' energy: -27.099
flat angles P-C4'-P energy: -13.506
tors. eta vs tors. theta energy: -34.587
Dist. restrs. and SS energy: 5.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -462.859704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.859704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.626268 (E_RNA)
where:
Base-Base interactions energy: -338.298
where: short stacking energy: -122.358
Base-Backbone interact. energy: 0.093
local terms energy: -136.420949
where:
bonds (distance) C4'-P energy: -24.148
bonds (distance) P-C4' energy: -30.797
flat angles C4'-P-C4' energy: -31.173
flat angles P-C4'-P energy: -17.135
tors. eta vs tors. theta energy: -33.168
Dist. restrs. and SS energy: 11.767 (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: 6
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -468.478774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.478774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.008670 (E_RNA)
where:
Base-Base interactions energy: -358.486
where: short stacking energy: -136.498
Base-Backbone interact. energy: -0.092
local terms energy: -113.430272
where:
bonds (distance) C4'-P energy: -25.238
bonds (distance) P-C4' energy: -20.270
flat angles C4'-P-C4' energy: -19.333
flat angles P-C4'-P energy: -16.872
tors. eta vs tors. theta energy: -31.717
Dist. restrs. and SS energy: 3.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -436.324292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.324292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.449005 (E_RNA)
where:
Base-Base interactions energy: -344.228
where: short stacking energy: -135.404
Base-Backbone interact. energy: -0.360
local terms energy: -102.667535
where:
bonds (distance) C4'-P energy: -12.789
bonds (distance) P-C4' energy: -23.495
flat angles C4'-P-C4' energy: -17.036
flat angles P-C4'-P energy: -13.508
tors. eta vs tors. theta energy: -35.839
Dist. restrs. and SS energy: 8.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.806 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -451.367255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.367255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.614115 (E_RNA)
where:
Base-Base interactions energy: -323.650
where: short stacking energy: -119.800
Base-Backbone interact. energy: 1.075
local terms energy: -137.038333
where:
bonds (distance) C4'-P energy: -28.133
bonds (distance) P-C4' energy: -29.862
flat angles C4'-P-C4' energy: -29.758
flat angles P-C4'-P energy: -13.670
tors. eta vs tors. theta energy: -35.615
Dist. restrs. and SS energy: 8.247 (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: 7
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -529.625635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.625635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.099663 (E_RNA)
where:
Base-Base interactions energy: -394.870
where: short stacking energy: -148.234
Base-Backbone interact. energy: -0.259
local terms energy: -139.154599
where:
bonds (distance) C4'-P energy: -27.343
bonds (distance) P-C4' energy: -26.541
flat angles C4'-P-C4' energy: -31.921
flat angles P-C4'-P energy: -21.279
tors. eta vs tors. theta energy: -32.071
Dist. restrs. and SS energy: 3.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -476.532232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.532232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.563089 (E_RNA)
where:
Base-Base interactions energy: -349.416
where: short stacking energy: -136.414
Base-Backbone interact. energy: -1.026
local terms energy: -140.121115
where:
bonds (distance) C4'-P energy: -26.662
bonds (distance) P-C4' energy: -29.094
flat angles C4'-P-C4' energy: -29.474
flat angles P-C4'-P energy: -23.692
tors. eta vs tors. theta energy: -31.199
Dist. restrs. and SS energy: 14.031 (S_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: 8
Temperature: 1.000000
Total energy: -539.000555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.000555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.900632 (E_RNA)
where:
Base-Base interactions energy: -394.037
where: short stacking energy: -146.893
Base-Backbone interact. energy: -0.588
local terms energy: -149.275274
where:
bonds (distance) C4'-P energy: -28.893
bonds (distance) P-C4' energy: -31.192
flat angles C4'-P-C4' energy: -25.930
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -41.309
Dist. restrs. and SS energy: 4.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -462.353345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.353345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.773488 (E_RNA)
where:
Base-Base interactions energy: -341.649
where: short stacking energy: -136.684
Base-Backbone interact. energy: -0.789
local terms energy: -138.335917
where:
bonds (distance) C4'-P energy: -30.847
bonds (distance) P-C4' energy: -28.500
flat angles C4'-P-C4' energy: -19.482
flat angles P-C4'-P energy: -24.942
tors. eta vs tors. theta energy: -34.566
Dist. restrs. and SS energy: 18.420 (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: 3
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -472.455028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.455028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.976244 (E_RNA)
where:
Base-Base interactions energy: -345.667
where: short stacking energy: -121.134
Base-Backbone interact. energy: -1.553
local terms energy: -129.756428
where:
bonds (distance) C4'-P energy: -21.517
bonds (distance) P-C4' energy: -30.102
flat angles C4'-P-C4' energy: -27.103
flat angles P-C4'-P energy: -21.145
tors. eta vs tors. theta energy: -29.890
Dist. restrs. and SS energy: 4.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -418.625820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.625820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.308268 (E_RNA)
where:
Base-Base interactions energy: -295.453
where: short stacking energy: -131.708
Base-Backbone interact. energy: -0.504
local terms energy: -143.351067
where:
bonds (distance) C4'-P energy: -28.075
bonds (distance) P-C4' energy: -30.588
flat angles C4'-P-C4' energy: -29.839
flat angles P-C4'-P energy: -17.157
tors. eta vs tors. theta energy: -37.691
Dist. restrs. and SS energy: 20.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -490.804872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.804872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.103600 (E_RNA)
where:
Base-Base interactions energy: -370.894
where: short stacking energy: -144.060
Base-Backbone interact. energy: -0.472
local terms energy: -128.737447
where:
bonds (distance) C4'-P energy: -18.148
bonds (distance) P-C4' energy: -28.360
flat angles C4'-P-C4' energy: -24.877
flat angles P-C4'-P energy: -16.988
tors. eta vs tors. theta energy: -40.365
Dist. restrs. and SS energy: 9.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -439.425008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.425008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.722484 (E_RNA)
where:
Base-Base interactions energy: -316.916
where: short stacking energy: -130.424
Base-Backbone interact. energy: -0.920
local terms energy: -129.886820
where:
bonds (distance) C4'-P energy: -25.115
bonds (distance) P-C4' energy: -28.402
flat angles C4'-P-C4' energy: -23.473
flat angles P-C4'-P energy: -19.652
tors. eta vs tors. theta energy: -33.245
Dist. restrs. and SS energy: 8.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -469.577853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.577853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.642588 (E_RNA)
where:
Base-Base interactions energy: -345.156
where: short stacking energy: -121.408
Base-Backbone interact. energy: -0.104
local terms energy: -127.382379
where:
bonds (distance) C4'-P energy: -18.338
bonds (distance) P-C4' energy: -22.095
flat angles C4'-P-C4' energy: -31.307
flat angles P-C4'-P energy: -18.978
tors. eta vs tors. theta energy: -36.664
Dist. restrs. and SS energy: 3.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -416.175743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.175743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.157088 (E_RNA)
where:
Base-Base interactions energy: -302.128
where: short stacking energy: -113.690
Base-Backbone interact. energy: 0.845
local terms energy: -126.874540
where:
bonds (distance) C4'-P energy: -23.358
bonds (distance) P-C4' energy: -20.265
flat angles C4'-P-C4' energy: -31.645
flat angles P-C4'-P energy: -16.632
tors. eta vs tors. theta energy: -34.975
Dist. restrs. and SS energy: 11.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -540.966578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.966578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.701279 (E_RNA)
where:
Base-Base interactions energy: -398.751
where: short stacking energy: -147.593
Base-Backbone interact. energy: 0.744
local terms energy: -147.693953
where:
bonds (distance) C4'-P energy: -28.595
bonds (distance) P-C4' energy: -31.823
flat angles C4'-P-C4' energy: -30.859
flat angles P-C4'-P energy: -22.226
tors. eta vs tors. theta energy: -34.191
Dist. restrs. and SS energy: 4.735 (S_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: 9
Temperature: 0.950000
Total energy: -548.366449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.366449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.214690 (E_RNA)
where:
Base-Base interactions energy: -395.649
where: short stacking energy: -150.604
Base-Backbone interact. energy: -0.314
local terms energy: -153.251430
where:
bonds (distance) C4'-P energy: -37.016
bonds (distance) P-C4' energy: -30.743
flat angles C4'-P-C4' energy: -23.876
flat angles P-C4'-P energy: -18.546
tors. eta vs tors. theta energy: -43.071
Dist. restrs. and SS energy: 0.848 (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: 2
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -477.655395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.655395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.981204 (E_RNA)
where:
Base-Base interactions energy: -355.576
where: short stacking energy: -145.450
Base-Backbone interact. energy: -0.197
local terms energy: -138.841635
where:
bonds (distance) C4'-P energy: -23.751
bonds (distance) P-C4' energy: -27.016
flat angles C4'-P-C4' energy: -30.982
flat angles P-C4'-P energy: -20.525
tors. eta vs tors. theta energy: -36.567
Dist. restrs. and SS energy: 16.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -507.334673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.334673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.066086 (E_RNA)
where:
Base-Base interactions energy: -372.721
where: short stacking energy: -132.472
Base-Backbone interact. energy: -0.979
local terms energy: -136.365681
where:
bonds (distance) C4'-P energy: -27.574
bonds (distance) P-C4' energy: -27.802
flat angles C4'-P-C4' energy: -29.536
flat angles P-C4'-P energy: -19.980
tors. eta vs tors. theta energy: -31.473
Dist. restrs. and SS energy: 2.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -479.296071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.296071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.966292 (E_RNA)
where:
Base-Base interactions energy: -349.109
where: short stacking energy: -132.225
Base-Backbone interact. energy: -0.575
local terms energy: -136.281956
where:
bonds (distance) C4'-P energy: -26.720
bonds (distance) P-C4' energy: -33.003
flat angles C4'-P-C4' energy: -30.376
flat angles P-C4'-P energy: -15.011
tors. eta vs tors. theta energy: -31.172
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: 6, replica: 6
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -498.126294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.126294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.745963 (E_RNA)
where:
Base-Base interactions energy: -371.204
where: short stacking energy: -151.856
Base-Backbone interact. energy: -0.360
local terms energy: -140.182129
where:
bonds (distance) C4'-P energy: -26.686
bonds (distance) P-C4' energy: -22.438
flat angles C4'-P-C4' energy: -30.019
flat angles P-C4'-P energy: -19.319
tors. eta vs tors. theta energy: -41.720
Dist. restrs. and SS energy: 13.620 (S_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: 9
Temperature: 1.200000
Total energy: -403.165877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.165877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.723881 (E_RNA)
where:
Base-Base interactions energy: -292.081
where: short stacking energy: -113.217
Base-Backbone interact. energy: -0.111
local terms energy: -124.045224
where:
bonds (distance) C4'-P energy: -24.305
bonds (distance) P-C4' energy: -28.681
flat angles C4'-P-C4' energy: -22.574
flat angles P-C4'-P energy: -16.464
tors. eta vs tors. theta energy: -32.021
Dist. restrs. and SS energy: 11.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -495.125065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.125065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.794083 (E_RNA)
where:
Base-Base interactions energy: -365.461
where: short stacking energy: -124.051
Base-Backbone interact. energy: -0.101
local terms energy: -131.232087
where:
bonds (distance) C4'-P energy: -25.264
bonds (distance) P-C4' energy: -30.568
flat angles C4'-P-C4' energy: -24.941
flat angles P-C4'-P energy: -18.183
tors. eta vs tors. theta energy: -32.276
Dist. restrs. and SS energy: 1.669 (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: 10
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -438.858400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.858400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.348426 (E_RNA)
where:
Base-Base interactions energy: -324.087
where: short stacking energy: -130.808
Base-Backbone interact. energy: -0.178
local terms energy: -124.083303
where:
bonds (distance) C4'-P energy: -22.738
bonds (distance) P-C4' energy: -28.139
flat angles C4'-P-C4' energy: -29.854
flat angles P-C4'-P energy: -14.651
tors. eta vs tors. theta energy: -28.701
Dist. restrs. and SS energy: 9.490 (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: 4
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -405.912555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.912555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.013985 (E_RNA)
where:
Base-Base interactions energy: -304.205
where: short stacking energy: -121.900
Base-Backbone interact. energy: -0.270
local terms energy: -114.539126
where:
bonds (distance) C4'-P energy: -25.624
bonds (distance) P-C4' energy: -20.104
flat angles C4'-P-C4' energy: -19.437
flat angles P-C4'-P energy: -18.948
tors. eta vs tors. theta energy: -30.425
Dist. restrs. and SS energy: 13.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -553.371097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.371097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.046381 (E_RNA)
where:
Base-Base interactions energy: -410.328
where: short stacking energy: -155.836
Base-Backbone interact. energy: -0.049
local terms energy: -144.669868
where:
bonds (distance) C4'-P energy: -30.060
bonds (distance) P-C4' energy: -31.533
flat angles C4'-P-C4' energy: -28.852
flat angles P-C4'-P energy: -15.089
tors. eta vs tors. theta energy: -39.135
Dist. restrs. and SS energy: 1.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -526.385332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.385332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.241648 (E_RNA)
where:
Base-Base interactions energy: -387.555
where: short stacking energy: -141.777
Base-Backbone interact. energy: -0.074
local terms energy: -143.611946
where:
bonds (distance) C4'-P energy: -27.036
bonds (distance) P-C4' energy: -34.004
flat angles C4'-P-C4' energy: -29.719
flat angles P-C4'-P energy: -20.331
tors. eta vs tors. theta energy: -32.523
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: 3, replica: 1
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -519.032857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.032857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.381263 (E_RNA)
where:
Base-Base interactions energy: -381.699
where: short stacking energy: -138.106
Base-Backbone interact. energy: -1.396
local terms energy: -142.286162
where:
bonds (distance) C4'-P energy: -22.440
bonds (distance) P-C4' energy: -32.188
flat angles C4'-P-C4' energy: -32.154
flat angles P-C4'-P energy: -22.090
tors. eta vs tors. theta energy: -33.414
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: 4, replica: 2
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -454.504737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.504737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.435840 (E_RNA)
where:
Base-Base interactions energy: -335.720
where: short stacking energy: -134.867
Base-Backbone interact. energy: -0.910
local terms energy: -133.806131
where:
bonds (distance) C4'-P energy: -24.114
bonds (distance) P-C4' energy: -25.384
flat angles C4'-P-C4' energy: -29.474
flat angles P-C4'-P energy: -18.973
tors. eta vs tors. theta energy: -35.861
Dist. restrs. and SS energy: 15.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -510.466620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.466620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.317237 (E_RNA)
where:
Base-Base interactions energy: -381.538
where: short stacking energy: -143.670
Base-Backbone interact. energy: -0.126
local terms energy: -134.653096
where:
bonds (distance) C4'-P energy: -28.831
bonds (distance) P-C4' energy: -25.706
flat angles C4'-P-C4' energy: -29.084
flat angles P-C4'-P energy: -14.028
tors. eta vs tors. theta energy: -37.005
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: 6, replica: 3
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -496.917333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.917333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.006572 (E_RNA)
where:
Base-Base interactions energy: -362.354
where: short stacking energy: -141.423
Base-Backbone interact. energy: -0.450
local terms energy: -141.202336
where:
bonds (distance) C4'-P energy: -24.841
bonds (distance) P-C4' energy: -29.605
flat angles C4'-P-C4' energy: -30.109
flat angles P-C4'-P energy: -18.429
tors. eta vs tors. theta energy: -38.219
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: 7, replica: 8
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -482.553823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.553823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.007769 (E_RNA)
where:
Base-Base interactions energy: -363.606
where: short stacking energy: -130.391
Base-Backbone interact. energy: -0.028
local terms energy: -121.373844
where:
bonds (distance) C4'-P energy: -24.407
bonds (distance) P-C4' energy: -28.267
flat angles C4'-P-C4' energy: -22.713
flat angles P-C4'-P energy: -16.895
tors. eta vs tors. theta energy: -29.092
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -452.613828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.613828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.468339 (E_RNA)
where:
Base-Base interactions energy: -335.329
where: short stacking energy: -128.190
Base-Backbone interact. energy: -1.143
local terms energy: -126.526296
where:
bonds (distance) C4'-P energy: -19.668
bonds (distance) P-C4' energy: -28.328
flat angles C4'-P-C4' energy: -27.711
flat angles P-C4'-P energy: -15.498
tors. eta vs tors. theta energy: -35.321
Dist. restrs. and SS energy: 9.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -421.018542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.018542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.709517 (E_RNA)
where:
Base-Base interactions energy: -293.782
where: short stacking energy: -116.841
Base-Backbone interact. energy: 1.874
local terms energy: -139.801611
where:
bonds (distance) C4'-P energy: -27.141
bonds (distance) P-C4' energy: -26.124
flat angles C4'-P-C4' energy: -33.959
flat angles P-C4'-P energy: -18.617
tors. eta vs tors. theta energy: -33.961
Dist. restrs. and SS energy: 10.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -413.752405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.752405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.093438 (E_RNA)
where:
Base-Base interactions energy: -304.717
where: short stacking energy: -105.829
Base-Backbone interact. energy: 2.569
local terms energy: -118.945699
where:
bonds (distance) C4'-P energy: -15.313
bonds (distance) P-C4' energy: -25.871
flat angles C4'-P-C4' energy: -26.893
flat angles P-C4'-P energy: -20.352
tors. eta vs tors. theta energy: -30.516
Dist. restrs. and SS energy: 7.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -553.209049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.209049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.737220 (E_RNA)
where:
Base-Base interactions energy: -413.051
where: short stacking energy: -163.876
Base-Backbone interact. energy: -0.204
local terms energy: -145.482155
where:
bonds (distance) C4'-P energy: -31.143
bonds (distance) P-C4' energy: -25.464
flat angles C4'-P-C4' energy: -25.511
flat angles P-C4'-P energy: -22.280
tors. eta vs tors. theta energy: -41.085
Dist. restrs. and SS energy: 5.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -531.404237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.404237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.983371 (E_RNA)
where:
Base-Base interactions energy: -399.258
where: short stacking energy: -152.079
Base-Backbone interact. energy: 1.230
local terms energy: -144.954843
where:
bonds (distance) C4'-P energy: -26.460
bonds (distance) P-C4' energy: -29.474
flat angles C4'-P-C4' energy: -30.897
flat angles P-C4'-P energy: -16.673
tors. eta vs tors. theta energy: -41.451
Dist. restrs. and SS energy: 11.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -506.306771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.306771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.631304 (E_RNA)
where:
Base-Base interactions energy: -372.096
where: short stacking energy: -147.222
Base-Backbone interact. energy: -0.217
local terms energy: -144.825110
where:
bonds (distance) C4'-P energy: -29.503
bonds (distance) P-C4' energy: -30.057
flat angles C4'-P-C4' energy: -26.030
flat angles P-C4'-P energy: -20.351
tors. eta vs tors. theta energy: -38.885
Dist. restrs. and SS energy: 9.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -514.972809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.972809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.177752 (E_RNA)
where:
Base-Base interactions energy: -372.155
where: short stacking energy: -146.593
Base-Backbone interact. energy: -0.511
local terms energy: -153.511433
where:
bonds (distance) C4'-P energy: -31.563
bonds (distance) P-C4' energy: -25.933
flat angles C4'-P-C4' energy: -32.054
flat angles P-C4'-P energy: -20.833
tors. eta vs tors. theta energy: -43.129
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: 5, replica: 2
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -448.086181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.086181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.830953 (E_RNA)
where:
Base-Base interactions energy: -334.839
where: short stacking energy: -133.684
Base-Backbone interact. energy: 0.900
local terms energy: -127.892206
where:
bonds (distance) C4'-P energy: -21.953
bonds (distance) P-C4' energy: -29.749
flat angles C4'-P-C4' energy: -21.078
flat angles P-C4'-P energy: -20.225
tors. eta vs tors. theta energy: -34.887
Dist. restrs. and SS energy: 13.745 (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: 11
Temperature: 1.150000
Total energy: -523.909989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.909989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.680310 (E_RNA)
where:
Base-Base interactions energy: -385.428
where: short stacking energy: -136.755
Base-Backbone interact. energy: -0.025
local terms energy: -139.227465
where:
bonds (distance) C4'-P energy: -27.350
bonds (distance) P-C4' energy: -29.305
flat angles C4'-P-C4' energy: -29.453
flat angles P-C4'-P energy: -12.491
tors. eta vs tors. theta energy: -40.628
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -472.945081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.945081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.665075 (E_RNA)
where:
Base-Base interactions energy: -349.942
where: short stacking energy: -125.119
Base-Backbone interact. energy: -0.772
local terms energy: -133.950980
where:
bonds (distance) C4'-P energy: -19.412
bonds (distance) P-C4' energy: -33.471
flat angles C4'-P-C4' energy: -29.587
flat angles P-C4'-P energy: -20.634
tors. eta vs tors. theta energy: -30.847
Dist. restrs. and SS energy: 11.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -454.732613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.732613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.508902 (E_RNA)
where:
Base-Base interactions energy: -334.550
where: short stacking energy: -126.357
Base-Backbone interact. energy: 1.438
local terms energy: -137.396619
where:
bonds (distance) C4'-P energy: -19.979
bonds (distance) P-C4' energy: -32.189
flat angles C4'-P-C4' energy: -23.617
flat angles P-C4'-P energy: -21.666
tors. eta vs tors. theta energy: -39.944
Dist. restrs. and SS energy: 15.776 (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: 5
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -452.411378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.411378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.531006 (E_RNA)
where:
Base-Base interactions energy: -343.025
where: short stacking energy: -142.180
Base-Backbone interact. energy: -0.352
local terms energy: -126.153692
where:
bonds (distance) C4'-P energy: -20.176
bonds (distance) P-C4' energy: -24.601
flat angles C4'-P-C4' energy: -31.138
flat angles P-C4'-P energy: -11.692
tors. eta vs tors. theta energy: -38.547
Dist. restrs. and SS energy: 17.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -430.671503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.671503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.933015 (E_RNA)
where:
Base-Base interactions energy: -314.728
where: short stacking energy: -116.912
Base-Backbone interact. energy: -0.741
local terms energy: -123.463103
where:
bonds (distance) C4'-P energy: -24.590
bonds (distance) P-C4' energy: -19.317
flat angles C4'-P-C4' energy: -27.639
flat angles P-C4'-P energy: -18.355
tors. eta vs tors. theta energy: -33.562
Dist. restrs. and SS energy: 8.262 (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: 12
Temperature: 0.900000
Total energy: -548.510104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.510104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.040668 (E_RNA)
where:
Base-Base interactions energy: -402.226
where: short stacking energy: -161.945
Base-Backbone interact. energy: -0.606
local terms energy: -154.208589
where:
bonds (distance) C4'-P energy: -25.206
bonds (distance) P-C4' energy: -33.097
flat angles C4'-P-C4' energy: -28.418
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -45.638
Dist. restrs. and SS energy: 8.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -532.450609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.450609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.017703 (E_RNA)
where:
Base-Base interactions energy: -386.890
where: short stacking energy: -145.981
Base-Backbone interact. energy: 0.062
local terms energy: -152.189877
where:
bonds (distance) C4'-P energy: -23.198
bonds (distance) P-C4' energy: -36.970
flat angles C4'-P-C4' energy: -27.795
flat angles P-C4'-P energy: -25.599
tors. eta vs tors. theta energy: -38.628
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: 3, replica: 6
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -522.377483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.377483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.250355 (E_RNA)
where:
Base-Base interactions energy: -393.535
where: short stacking energy: -160.801
Base-Backbone interact. energy: -0.326
local terms energy: -135.389758
where:
bonds (distance) C4'-P energy: -24.513
bonds (distance) P-C4' energy: -22.508
flat angles C4'-P-C4' energy: -27.108
flat angles P-C4'-P energy: -19.127
tors. eta vs tors. theta energy: -42.133
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: 4, replica: 7
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -518.001200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.001200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.715265 (E_RNA)
where:
Base-Base interactions energy: -386.845
where: short stacking energy: -149.907
Base-Backbone interact. energy: -0.392
local terms energy: -136.477634
where:
bonds (distance) C4'-P energy: -22.317
bonds (distance) P-C4' energy: -32.303
flat angles C4'-P-C4' energy: -26.190
flat angles P-C4'-P energy: -18.292
tors. eta vs tors. theta energy: -37.375
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: 5, replica: 8
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -550.633994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.633994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.974103 (E_RNA)
where:
Base-Base interactions energy: -413.963
where: short stacking energy: -144.756
Base-Backbone interact. energy: -0.094
local terms energy: -136.917338
where:
bonds (distance) C4'-P energy: -26.051
bonds (distance) P-C4' energy: -20.731
flat angles C4'-P-C4' energy: -29.348
flat angles P-C4'-P energy: -19.280
tors. eta vs tors. theta energy: -41.508
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -425.002094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.002094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.476477 (E_RNA)
where:
Base-Base interactions energy: -305.033
where: short stacking energy: -120.304
Base-Backbone interact. energy: 0.842
local terms energy: -138.285479
where:
bonds (distance) C4'-P energy: -27.885
bonds (distance) P-C4' energy: -30.839
flat angles C4'-P-C4' energy: -27.249
flat angles P-C4'-P energy: -20.786
tors. eta vs tors. theta energy: -31.527
Dist. restrs. and SS energy: 17.474 (S_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: 12
Temperature: 1.200000
Total energy: -457.710349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.710349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.683887 (E_RNA)
where:
Base-Base interactions energy: -335.722
where: short stacking energy: -132.745
Base-Backbone interact. energy: -0.455
local terms energy: -131.660115
where:
bonds (distance) C4'-P energy: -28.234
bonds (distance) P-C4' energy: -23.459
flat angles C4'-P-C4' energy: -27.990
flat angles P-C4'-P energy: -15.235
tors. eta vs tors. theta energy: -36.742
Dist. restrs. and SS energy: 8.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -479.720481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.720481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.843841 (E_RNA)
where:
Base-Base interactions energy: -351.874
where: short stacking energy: -118.945
Base-Backbone interact. energy: -1.121
local terms energy: -134.848581
where:
bonds (distance) C4'-P energy: -29.801
bonds (distance) P-C4' energy: -24.389
flat angles C4'-P-C4' energy: -29.628
flat angles P-C4'-P energy: -19.004
tors. eta vs tors. theta energy: -32.026
Dist. restrs. and SS energy: 8.123 (S_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: 12
Temperature: 1.300000
Total energy: -436.905406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.905406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.891996 (E_RNA)
where:
Base-Base interactions energy: -308.176
where: short stacking energy: -111.903
Base-Backbone interact. energy: -0.042
local terms energy: -133.673474
where:
bonds (distance) C4'-P energy: -25.573
bonds (distance) P-C4' energy: -34.755
flat angles C4'-P-C4' energy: -24.590
flat angles P-C4'-P energy: -17.291
tors. eta vs tors. theta energy: -31.465
Dist. restrs. and SS energy: 4.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -410.206661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.206661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.882064 (E_RNA)
where:
Base-Base interactions energy: -315.628
where: short stacking energy: -115.901
Base-Backbone interact. energy: -0.410
local terms energy: -107.478645
where:
bonds (distance) C4'-P energy: -8.002
bonds (distance) P-C4' energy: -20.454
flat angles C4'-P-C4' energy: -29.274
flat angles P-C4'-P energy: -11.148
tors. eta vs tors. theta energy: -38.601
Dist. restrs. and SS energy: 10.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.635 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -545.765929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.765929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.374822 (E_RNA)
where:
Base-Base interactions energy: -407.791
where: short stacking energy: -158.712
Base-Backbone interact. energy: -1.188
local terms energy: -144.395936
where:
bonds (distance) C4'-P energy: -27.328
bonds (distance) P-C4' energy: -30.753
flat angles C4'-P-C4' energy: -26.184
flat angles P-C4'-P energy: -18.909
tors. eta vs tors. theta energy: -41.221
Dist. restrs. and SS energy: 7.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -523.626448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.626448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.381115 (E_RNA)
where:
Base-Base interactions energy: -379.655
where: short stacking energy: -156.008
Base-Backbone interact. energy: 1.390
local terms energy: -154.116127
where:
bonds (distance) C4'-P energy: -32.082
bonds (distance) P-C4' energy: -23.786
flat angles C4'-P-C4' energy: -34.370
flat angles P-C4'-P energy: -17.314
tors. eta vs tors. theta energy: -46.563
Dist. restrs. and SS energy: 8.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -524.238020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.238020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.243929 (E_RNA)
where:
Base-Base interactions energy: -386.041
where: short stacking energy: -147.769
Base-Backbone interact. energy: 0.458
local terms energy: -146.661156
where:
bonds (distance) C4'-P energy: -21.770
bonds (distance) P-C4' energy: -26.271
flat angles C4'-P-C4' energy: -34.308
flat angles P-C4'-P energy: -22.070
tors. eta vs tors. theta energy: -42.242
Dist. restrs. and SS energy: 8.006 (S_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: 13
Temperature: 1.050000
Total energy: -570.035522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.035522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.351503 (E_RNA)
where:
Base-Base interactions energy: -429.389
where: short stacking energy: -155.544
Base-Backbone interact. energy: 1.174
local terms energy: -142.135965
where:
bonds (distance) C4'-P energy: -22.450
bonds (distance) P-C4' energy: -29.489
flat angles C4'-P-C4' energy: -27.806
flat angles P-C4'-P energy: -18.772
tors. eta vs tors. theta energy: -43.619
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -494.298112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.298112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.084135 (E_RNA)
where:
Base-Base interactions energy: -362.916
where: short stacking energy: -143.290
Base-Backbone interact. energy: -0.110
local terms energy: -138.977518
where:
bonds (distance) C4'-P energy: -22.474
bonds (distance) P-C4' energy: -30.472
flat angles C4'-P-C4' energy: -28.692
flat angles P-C4'-P energy: -21.328
tors. eta vs tors. theta energy: -36.011
Dist. restrs. and SS energy: 6.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -491.416645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.416645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.118809 (E_RNA)
where:
Base-Base interactions energy: -359.826
where: short stacking energy: -130.370
Base-Backbone interact. energy: -0.568
local terms energy: -134.277664
where:
bonds (distance) C4'-P energy: -29.013
bonds (distance) P-C4' energy: -28.230
flat angles C4'-P-C4' energy: -26.144
flat angles P-C4'-P energy: -14.906
tors. eta vs tors. theta energy: -35.984
Dist. restrs. and SS energy: 2.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -422.415689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.415689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.099789 (E_RNA)
where:
Base-Base interactions energy: -307.526
where: short stacking energy: -118.859
Base-Backbone interact. energy: -0.328
local terms energy: -125.246565
where:
bonds (distance) C4'-P energy: -15.439
bonds (distance) P-C4' energy: -28.567
flat angles C4'-P-C4' energy: -34.830
flat angles P-C4'-P energy: -17.208
tors. eta vs tors. theta energy: -29.203
Dist. restrs. and SS energy: 10.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -451.340516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.340516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.235793 (E_RNA)
where:
Base-Base interactions energy: -323.939
where: short stacking energy: -114.830
Base-Backbone interact. energy: 1.373
local terms energy: -133.669809
where:
bonds (distance) C4'-P energy: -30.964
bonds (distance) P-C4' energy: -19.841
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -23.082
tors. eta vs tors. theta energy: -30.582
Dist. restrs. and SS energy: 4.895 (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: 3
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -458.838668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.838668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.417217 (E_RNA)
where:
Base-Base interactions energy: -342.031
where: short stacking energy: -125.281
Base-Backbone interact. energy: -0.917
local terms energy: -127.132027
where:
bonds (distance) C4'-P energy: -28.018
bonds (distance) P-C4' energy: -27.190
flat angles C4'-P-C4' energy: -24.179
flat angles P-C4'-P energy: -14.897
tors. eta vs tors. theta energy: -32.848
Dist. restrs. and SS energy: 8.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.663 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -420.301369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.301369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.522484 (E_RNA)
where:
Base-Base interactions energy: -304.411
where: short stacking energy: -118.372
Base-Backbone interact. energy: -0.590
local terms energy: -128.025888
where:
bonds (distance) C4'-P energy: -21.808
bonds (distance) P-C4' energy: -25.681
flat angles C4'-P-C4' energy: -31.754
flat angles P-C4'-P energy: -14.087
tors. eta vs tors. theta energy: -34.697
Dist. restrs. and SS energy: 12.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -554.744290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.744290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.268460 (E_RNA)
where:
Base-Base interactions energy: -412.997
where: short stacking energy: -151.415
Base-Backbone interact. energy: -1.372
local terms energy: -145.898795
where:
bonds (distance) C4'-P energy: -26.464
bonds (distance) P-C4' energy: -29.557
flat angles C4'-P-C4' energy: -23.048
flat angles P-C4'-P energy: -25.038
tors. eta vs tors. theta energy: -41.793
Dist. restrs. and SS energy: 5.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -526.460293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.460293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.742582 (E_RNA)
where:
Base-Base interactions energy: -382.230
where: short stacking energy: -146.090
Base-Backbone interact. energy: -0.517
local terms energy: -151.995288
where:
bonds (distance) C4'-P energy: -27.811
bonds (distance) P-C4' energy: -32.505
flat angles C4'-P-C4' energy: -28.589
flat angles P-C4'-P energy: -22.493
tors. eta vs tors. theta energy: -40.597
Dist. restrs. and SS energy: 8.282 (S_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: 14
Temperature: 1.000000
Total energy: -574.997608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.997608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.921794 (E_RNA)
where:
Base-Base interactions energy: -420.768
where: short stacking energy: -156.968
Base-Backbone interact. energy: -0.198
local terms energy: -155.955751
where:
bonds (distance) C4'-P energy: -28.527
bonds (distance) P-C4' energy: -26.451
flat angles C4'-P-C4' energy: -30.748
flat angles P-C4'-P energy: -24.798
tors. eta vs tors. theta energy: -45.432
Dist. restrs. and SS energy: 1.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -538.339322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.339322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.033408 (E_RNA)
where:
Base-Base interactions energy: -397.546
where: short stacking energy: -150.382
Base-Backbone interact. energy: -1.210
local terms energy: -146.276976
where:
bonds (distance) C4'-P energy: -20.796
bonds (distance) P-C4' energy: -27.166
flat angles C4'-P-C4' energy: -30.821
flat angles P-C4'-P energy: -24.980
tors. eta vs tors. theta energy: -42.514
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: 5, replica: 4
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -501.236239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.236239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.759366 (E_RNA)
where:
Base-Base interactions energy: -364.525
where: short stacking energy: -137.908
Base-Backbone interact. energy: -0.497
local terms energy: -141.736876
where:
bonds (distance) C4'-P energy: -29.171
bonds (distance) P-C4' energy: -26.297
flat angles C4'-P-C4' energy: -29.451
flat angles P-C4'-P energy: -17.466
tors. eta vs tors. theta energy: -39.353
Dist. restrs. and SS energy: 5.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -490.449173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.449173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.061391 (E_RNA)
where:
Base-Base interactions energy: -369.217
where: short stacking energy: -147.190
Base-Backbone interact. energy: 2.342
local terms energy: -134.578883
where:
bonds (distance) C4'-P energy: -27.420
bonds (distance) P-C4' energy: -24.950
flat angles C4'-P-C4' energy: -22.300
flat angles P-C4'-P energy: -17.195
tors. eta vs tors. theta energy: -42.713
Dist. restrs. and SS energy: 9.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -427.867181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.867181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.556678 (E_RNA)
where:
Base-Base interactions energy: -317.956
where: short stacking energy: -124.810
Base-Backbone interact. energy: -0.258
local terms energy: -124.342640
where:
bonds (distance) C4'-P energy: -28.981
bonds (distance) P-C4' energy: -27.759
flat angles C4'-P-C4' energy: -22.813
flat angles P-C4'-P energy: -18.150
tors. eta vs tors. theta energy: -26.641
Dist. restrs. and SS energy: 14.689 (S_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: -451.032145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.032145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.961491 (E_RNA)
where:
Base-Base interactions energy: -333.043
where: short stacking energy: -124.406
Base-Backbone interact. energy: 4.342
local terms energy: -126.260713
where:
bonds (distance) C4'-P energy: -28.282
bonds (distance) P-C4' energy: -27.340
flat angles C4'-P-C4' energy: -24.014
flat angles P-C4'-P energy: -18.027
tors. eta vs tors. theta energy: -28.597
Dist. restrs. and SS energy: 3.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -435.493561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.493561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.126399 (E_RNA)
where:
Base-Base interactions energy: -328.427
where: short stacking energy: -117.699
Base-Backbone interact. energy: -0.786
local terms energy: -119.913255
where:
bonds (distance) C4'-P energy: -22.226
bonds (distance) P-C4' energy: -28.924
flat angles C4'-P-C4' energy: -18.092
flat angles P-C4'-P energy: -16.329
tors. eta vs tors. theta energy: -34.343
Dist. restrs. and SS energy: 13.633 (S_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: 14
Temperature: 1.350000
Total energy: -459.532400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.532400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.573295 (E_RNA)
where:
Base-Base interactions energy: -339.964
where: short stacking energy: -134.555
Base-Backbone interact. energy: -0.643
local terms energy: -125.509441
where:
bonds (distance) C4'-P energy: -17.450
bonds (distance) P-C4' energy: -28.910
flat angles C4'-P-C4' energy: -24.603
flat angles P-C4'-P energy: -14.843
tors. eta vs tors. theta energy: -39.704
Dist. restrs. and SS energy: 6.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -553.754169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.754169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.927133 (E_RNA)
where:
Base-Base interactions energy: -407.414
where: short stacking energy: -154.788
Base-Backbone interact. energy: -0.463
local terms energy: -153.049986
where:
bonds (distance) C4'-P energy: -26.952
bonds (distance) P-C4' energy: -36.198
flat angles C4'-P-C4' energy: -24.665
flat angles P-C4'-P energy: -19.385
tors. eta vs tors. theta energy: -45.850
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: 2, replica: 8
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -578.146216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.146216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.366738 (E_RNA)
where:
Base-Base interactions energy: -429.160
where: short stacking energy: -155.526
Base-Backbone interact. energy: -0.032
local terms energy: -150.174270
where:
bonds (distance) C4'-P energy: -28.726
bonds (distance) P-C4' energy: -26.688
flat angles C4'-P-C4' energy: -27.412
flat angles P-C4'-P energy: -21.027
tors. eta vs tors. theta energy: -46.321
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -538.541498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.541498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.478722 (E_RNA)
where:
Base-Base interactions energy: -409.589
where: short stacking energy: -161.905
Base-Backbone interact. energy: -0.865
local terms energy: -137.025303
where:
bonds (distance) C4'-P energy: -22.301
bonds (distance) P-C4' energy: -30.899
flat angles C4'-P-C4' energy: -27.559
flat angles P-C4'-P energy: -17.944
tors. eta vs tors. theta energy: -38.323
Dist. restrs. and SS energy: 8.937 (S_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: 15
Temperature: 1.050000
Total energy: -530.769365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.769365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.971741 (E_RNA)
where:
Base-Base interactions energy: -391.169
where: short stacking energy: -155.478
Base-Backbone interact. energy: 1.034
local terms energy: -147.836080
where:
bonds (distance) C4'-P energy: -25.452
bonds (distance) P-C4' energy: -28.107
flat angles C4'-P-C4' energy: -30.885
flat angles P-C4'-P energy: -23.938
tors. eta vs tors. theta energy: -39.453
Dist. restrs. and SS energy: 7.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -510.486855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.486855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.609883 (E_RNA)
where:
Base-Base interactions energy: -374.969
where: short stacking energy: -145.418
Base-Backbone interact. energy: -0.525
local terms energy: -141.115844
where:
bonds (distance) C4'-P energy: -27.661
bonds (distance) P-C4' energy: -30.076
flat angles C4'-P-C4' energy: -22.262
flat angles P-C4'-P energy: -18.370
tors. eta vs tors. theta energy: -42.747
Dist. restrs. and SS energy: 6.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -492.566838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.566838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.673786 (E_RNA)
where:
Base-Base interactions energy: -372.480
where: short stacking energy: -143.383
Base-Backbone interact. energy: -0.909
local terms energy: -131.285134
where:
bonds (distance) C4'-P energy: -19.030
bonds (distance) P-C4' energy: -29.782
flat angles C4'-P-C4' energy: -23.421
flat angles P-C4'-P energy: -17.200
tors. eta vs tors. theta energy: -41.853
Dist. restrs. and SS energy: 12.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -432.566291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.566291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.824434 (E_RNA)
where:
Base-Base interactions energy: -326.958
where: short stacking energy: -125.618
Base-Backbone interact. energy: -1.456
local terms energy: -113.409900
where:
bonds (distance) C4'-P energy: -23.799
bonds (distance) P-C4' energy: -14.530
flat angles C4'-P-C4' energy: -25.560
flat angles P-C4'-P energy: -18.015
tors. eta vs tors. theta energy: -31.506
Dist. restrs. and SS energy: 9.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -468.094983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.094983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.126995 (E_RNA)
where:
Base-Base interactions energy: -350.455
where: short stacking energy: -140.060
Base-Backbone interact. energy: -0.081
local terms energy: -126.591648
where:
bonds (distance) C4'-P energy: -28.319
bonds (distance) P-C4' energy: -27.322
flat angles C4'-P-C4' energy: -27.597
flat angles P-C4'-P energy: -7.126
tors. eta vs tors. theta energy: -36.227
Dist. restrs. and SS energy: 9.032 (S_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: -413.772856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.772856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.867291 (E_RNA)
where:
Base-Base interactions energy: -316.040
where: short stacking energy: -108.132
Base-Backbone interact. energy: 0.507
local terms energy: -101.334479
where:
bonds (distance) C4'-P energy: -15.181
bonds (distance) P-C4' energy: -23.513
flat angles C4'-P-C4' energy: -18.549
flat angles P-C4'-P energy: -18.370
tors. eta vs tors. theta energy: -25.720
Dist. restrs. and SS energy: 3.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -467.825319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.825319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.023576 (E_RNA)
where:
Base-Base interactions energy: -352.954
where: short stacking energy: -135.765
Base-Backbone interact. energy: -0.271
local terms energy: -125.097349
where:
bonds (distance) C4'-P energy: -28.538
bonds (distance) P-C4' energy: -23.528
flat angles C4'-P-C4' energy: -25.729
flat angles P-C4'-P energy: -8.579
tors. eta vs tors. theta energy: -38.724
Dist. restrs. and SS energy: 10.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -593.821230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.821230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.743952 (E_RNA)
where:
Base-Base interactions energy: -440.661
where: short stacking energy: -162.713
Base-Backbone interact. energy: -0.014
local terms energy: -154.068234
where:
bonds (distance) C4'-P energy: -27.985
bonds (distance) P-C4' energy: -30.051
flat angles C4'-P-C4' energy: -28.226
flat angles P-C4'-P energy: -23.492
tors. eta vs tors. theta energy: -44.314
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -529.976827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.976827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.963142 (E_RNA)
where:
Base-Base interactions energy: -383.858
where: short stacking energy: -143.398
Base-Backbone interact. energy: -0.311
local terms energy: -155.793223
where:
bonds (distance) C4'-P energy: -32.015
bonds (distance) P-C4' energy: -33.265
flat angles C4'-P-C4' energy: -29.613
flat angles P-C4'-P energy: -20.242
tors. eta vs tors. theta energy: -40.658
Dist. restrs. and SS energy: 9.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -555.047803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.047803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.117652 (E_RNA)
where:
Base-Base interactions energy: -410.602
where: short stacking energy: -151.725
Base-Backbone interact. energy: -0.752
local terms energy: -149.763776
where:
bonds (distance) C4'-P energy: -26.574
bonds (distance) P-C4' energy: -25.285
flat angles C4'-P-C4' energy: -34.255
flat angles P-C4'-P energy: -22.796
tors. eta vs tors. theta energy: -40.854
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: 4, replica: 6
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -534.577844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.577844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.225830 (E_RNA)
where:
Base-Base interactions energy: -399.877
where: short stacking energy: -151.033
Base-Backbone interact. energy: 0.028
local terms energy: -144.377397
where:
bonds (distance) C4'-P energy: -25.549
bonds (distance) P-C4' energy: -28.102
flat angles C4'-P-C4' energy: -32.979
flat angles P-C4'-P energy: -17.329
tors. eta vs tors. theta energy: -40.419
Dist. restrs. and SS energy: 9.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -500.347351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.347351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.279567 (E_RNA)
where:
Base-Base interactions energy: -369.226
where: short stacking energy: -131.912
Base-Backbone interact. energy: 1.553
local terms energy: -138.606656
where:
bonds (distance) C4'-P energy: -24.511
bonds (distance) P-C4' energy: -29.051
flat angles C4'-P-C4' energy: -29.327
flat angles P-C4'-P energy: -18.923
tors. eta vs tors. theta energy: -36.795
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: 7
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -501.398364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.398364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.961911 (E_RNA)
where:
Base-Base interactions energy: -373.020
where: short stacking energy: -148.463
Base-Backbone interact. energy: -1.538
local terms energy: -136.403763
where:
bonds (distance) C4'-P energy: -21.351
bonds (distance) P-C4' energy: -25.233
flat angles C4'-P-C4' energy: -28.524
flat angles P-C4'-P energy: -19.225
tors. eta vs tors. theta energy: -42.072
Dist. restrs. and SS energy: 9.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -470.749497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.749497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.065538 (E_RNA)
where:
Base-Base interactions energy: -363.946
where: short stacking energy: -131.368
Base-Backbone interact. energy: 0.763
local terms energy: -117.235560
where:
bonds (distance) C4'-P energy: -20.721
bonds (distance) P-C4' energy: -26.711
flat angles C4'-P-C4' energy: -22.789
flat angles P-C4'-P energy: -12.793
tors. eta vs tors. theta energy: -34.221
Dist. restrs. and SS energy: 9.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -406.388256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.388256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.612368 (E_RNA)
where:
Base-Base interactions energy: -311.387
where: short stacking energy: -126.052
Base-Backbone interact. energy: -1.339
local terms energy: -118.048363
where:
bonds (distance) C4'-P energy: -22.107
bonds (distance) P-C4' energy: -25.704
flat angles C4'-P-C4' energy: -21.502
flat angles P-C4'-P energy: -17.374
tors. eta vs tors. theta energy: -31.361
Dist. restrs. and SS energy: 23.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -477.408594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.408594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.189478 (E_RNA)
where:
Base-Base interactions energy: -349.949
where: short stacking energy: -138.896
Base-Backbone interact. energy: -0.022
local terms energy: -132.218513
where:
bonds (distance) C4'-P energy: -22.634
bonds (distance) P-C4' energy: -32.132
flat angles C4'-P-C4' energy: -28.533
flat angles P-C4'-P energy: -10.207
tors. eta vs tors. theta energy: -38.713
Dist. restrs. and SS energy: 4.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -405.094060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.094060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.068565 (E_RNA)
where:
Base-Base interactions energy: -295.470
where: short stacking energy: -113.384
Base-Backbone interact. energy: 0.550
local terms energy: -115.148245
where:
bonds (distance) C4'-P energy: -20.997
bonds (distance) P-C4' energy: -23.272
flat angles C4'-P-C4' energy: -31.567
flat angles P-C4'-P energy: -13.182
tors. eta vs tors. theta energy: -26.130
Dist. restrs. and SS energy: 4.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -603.927597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.927597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.272921 (E_RNA)
where:
Base-Base interactions energy: -442.592
where: short stacking energy: -167.453
Base-Backbone interact. energy: -0.015
local terms energy: -162.666766
where:
bonds (distance) C4'-P energy: -29.749
bonds (distance) P-C4' energy: -31.517
flat angles C4'-P-C4' energy: -34.726
flat angles P-C4'-P energy: -23.507
tors. eta vs tors. theta energy: -43.167
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -552.010274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.010274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.924160 (E_RNA)
where:
Base-Base interactions energy: -411.600
where: short stacking energy: -146.489
Base-Backbone interact. energy: -1.528
local terms energy: -142.796180
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -28.578
flat angles C4'-P-C4' energy: -28.553
flat angles P-C4'-P energy: -16.654
tors. eta vs tors. theta energy: -42.488
Dist. restrs. and SS energy: 3.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -529.835542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.835542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.640902 (E_RNA)
where:
Base-Base interactions energy: -382.642
where: short stacking energy: -138.197
Base-Backbone interact. energy: -0.642
local terms energy: -154.356772
where:
bonds (distance) C4'-P energy: -24.867
bonds (distance) P-C4' energy: -33.412
flat angles C4'-P-C4' energy: -33.128
flat angles P-C4'-P energy: -19.449
tors. eta vs tors. theta energy: -43.501
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: 4, replica: 6
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -523.483217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.483217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.949899 (E_RNA)
where:
Base-Base interactions energy: -390.839
where: short stacking energy: -147.454
Base-Backbone interact. energy: -0.229
local terms energy: -136.882128
where:
bonds (distance) C4'-P energy: -24.302
bonds (distance) P-C4' energy: -27.876
flat angles C4'-P-C4' energy: -24.407
flat angles P-C4'-P energy: -20.601
tors. eta vs tors. theta energy: -39.696
Dist. restrs. and SS energy: 4.467 (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: 4
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -517.731548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.731548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.800660 (E_RNA)
where:
Base-Base interactions energy: -390.964
where: short stacking energy: -142.239
Base-Backbone interact. energy: -1.768
local terms energy: -128.068825
where:
bonds (distance) C4'-P energy: -20.941
bonds (distance) P-C4' energy: -22.073
flat angles C4'-P-C4' energy: -23.021
flat angles P-C4'-P energy: -21.843
tors. eta vs tors. theta energy: -40.191
Dist. restrs. and SS energy: 3.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -489.940204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.940204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.807003 (E_RNA)
where:
Base-Base interactions energy: -354.408
where: short stacking energy: -141.255
Base-Backbone interact. energy: -0.838
local terms energy: -144.561127
where:
bonds (distance) C4'-P energy: -26.697
bonds (distance) P-C4' energy: -32.264
flat angles C4'-P-C4' energy: -29.597
flat angles P-C4'-P energy: -16.978
tors. eta vs tors. theta energy: -39.025
Dist. restrs. and SS energy: 9.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -496.307144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.307144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.060795 (E_RNA)
where:
Base-Base interactions energy: -377.644
where: short stacking energy: -149.514
Base-Backbone interact. energy: -0.450
local terms energy: -127.400723
where:
bonds (distance) C4'-P energy: -22.198
bonds (distance) P-C4' energy: -26.964
flat angles C4'-P-C4' energy: -23.062
flat angles P-C4'-P energy: -13.049
tors. eta vs tors. theta energy: -42.128
Dist. restrs. and SS energy: 7.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -507.915317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.915317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.674676 (E_RNA)
where:
Base-Base interactions energy: -384.714
where: short stacking energy: -149.356
Base-Backbone interact. energy: -0.010
local terms energy: -129.272206
where:
bonds (distance) C4'-P energy: -22.144
bonds (distance) P-C4' energy: -23.028
flat angles C4'-P-C4' energy: -25.291
flat angles P-C4'-P energy: -19.461
tors. eta vs tors. theta energy: -39.348
Dist. restrs. and SS energy: 5.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -415.327189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.327189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.685857 (E_RNA)
where:
Base-Base interactions energy: -305.244
where: short stacking energy: -105.091
Base-Backbone interact. energy: -0.951
local terms energy: -123.490637
where:
bonds (distance) C4'-P energy: -20.855
bonds (distance) P-C4' energy: -31.321
flat angles C4'-P-C4' energy: -25.432
flat angles P-C4'-P energy: -14.011
tors. eta vs tors. theta energy: -31.871
Dist. restrs. and SS energy: 14.359 (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: 10
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -403.599417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.599417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.767695 (E_RNA)
where:
Base-Base interactions energy: -304.330
where: short stacking energy: -108.618
Base-Backbone interact. energy: -1.492
local terms energy: -107.945601
where:
bonds (distance) C4'-P energy: -25.223
bonds (distance) P-C4' energy: -14.081
flat angles C4'-P-C4' energy: -25.261
flat angles P-C4'-P energy: -15.919
tors. eta vs tors. theta energy: -27.461
Dist. restrs. and SS energy: 10.168 (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: 8
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -604.903827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.903827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.379416 (E_RNA)
where:
Base-Base interactions energy: -442.128
where: short stacking energy: -161.838
Base-Backbone interact. energy: -0.151
local terms energy: -163.100350
where:
bonds (distance) C4'-P energy: -31.693
bonds (distance) P-C4' energy: -32.368
flat angles C4'-P-C4' energy: -32.595
flat angles P-C4'-P energy: -23.598
tors. eta vs tors. theta energy: -42.847
Dist. restrs. and SS energy: 0.476 (S_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: 18
Temperature: 0.950000
Total energy: -560.081115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.081115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.482410 (E_RNA)
where:
Base-Base interactions energy: -412.121
where: short stacking energy: -162.434
Base-Backbone interact. energy: -0.464
local terms energy: -152.898193
where:
bonds (distance) C4'-P energy: -29.780
bonds (distance) P-C4' energy: -25.843
flat angles C4'-P-C4' energy: -32.688
flat angles P-C4'-P energy: -19.401
tors. eta vs tors. theta energy: -45.187
Dist. restrs. and SS energy: 5.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -535.939292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.939292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.393545 (E_RNA)
where:
Base-Base interactions energy: -392.555
where: short stacking energy: -149.771
Base-Backbone interact. energy: -0.269
local terms energy: -148.569537
where:
bonds (distance) C4'-P energy: -28.102
bonds (distance) P-C4' energy: -27.231
flat angles C4'-P-C4' energy: -33.249
flat angles P-C4'-P energy: -18.826
tors. eta vs tors. theta energy: -41.162
Dist. restrs. and SS energy: 5.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -526.912386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.912386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.169910 (E_RNA)
where:
Base-Base interactions energy: -400.422
where: short stacking energy: -149.418
Base-Backbone interact. energy: 5.418
local terms energy: -138.166384
where:
bonds (distance) C4'-P energy: -29.570
bonds (distance) P-C4' energy: -24.271
flat angles C4'-P-C4' energy: -25.103
flat angles P-C4'-P energy: -19.957
tors. eta vs tors. theta energy: -39.265
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: 5, replica: 5
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -492.681475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.681475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.024049 (E_RNA)
where:
Base-Base interactions energy: -357.997
where: short stacking energy: -142.826
Base-Backbone interact. energy: 1.238
local terms energy: -149.397566
where:
bonds (distance) C4'-P energy: -32.122
bonds (distance) P-C4' energy: -31.652
flat angles C4'-P-C4' energy: -29.994
flat angles P-C4'-P energy: -19.407
tors. eta vs tors. theta energy: -36.223
Dist. restrs. and SS energy: 12.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -520.876868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.876868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.104980 (E_RNA)
where:
Base-Base interactions energy: -388.719
where: short stacking energy: -145.089
Base-Backbone interact. energy: -0.823
local terms energy: -138.733573
where:
bonds (distance) C4'-P energy: -28.440
bonds (distance) P-C4' energy: -27.518
flat angles C4'-P-C4' energy: -22.948
flat angles P-C4'-P energy: -19.193
tors. eta vs tors. theta energy: -40.634
Dist. restrs. and SS energy: 7.228 (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: 7
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -513.808009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.808009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.772047 (E_RNA)
where:
Base-Base interactions energy: -372.341
where: short stacking energy: -146.447
Base-Backbone interact. energy: -0.104
local terms energy: -151.094258
where:
bonds (distance) C4'-P energy: -32.363
bonds (distance) P-C4' energy: -26.941
flat angles C4'-P-C4' energy: -28.642
flat angles P-C4'-P energy: -21.044
tors. eta vs tors. theta energy: -42.105
Dist. restrs. and SS energy: 7.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -486.219309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.219309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.420190 (E_RNA)
where:
Base-Base interactions energy: -369.960
where: short stacking energy: -144.657
Base-Backbone interact. energy: -0.014
local terms energy: -123.446307
where:
bonds (distance) C4'-P energy: -22.192
bonds (distance) P-C4' energy: -23.695
flat angles C4'-P-C4' energy: -27.176
flat angles P-C4'-P energy: -15.542
tors. eta vs tors. theta energy: -34.841
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: 9, replica: 2
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -424.411777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.411777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.138021 (E_RNA)
where:
Base-Base interactions energy: -312.633
where: short stacking energy: -108.256
Base-Backbone interact. energy: -1.423
local terms energy: -118.082150
where:
bonds (distance) C4'-P energy: -27.607
bonds (distance) P-C4' energy: -19.844
flat angles C4'-P-C4' energy: -23.991
flat angles P-C4'-P energy: -15.951
tors. eta vs tors. theta energy: -30.689
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: 10, replica: 10
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -420.487355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.487355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.354490 (E_RNA)
where:
Base-Base interactions energy: -317.738
where: short stacking energy: -120.371
Base-Backbone interact. energy: 2.024
local terms energy: -109.639865
where:
bonds (distance) C4'-P energy: -22.812
bonds (distance) P-C4' energy: -16.385
flat angles C4'-P-C4' energy: -26.159
flat angles P-C4'-P energy: -16.615
tors. eta vs tors. theta energy: -27.669
Dist. restrs. and SS energy: 4.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -598.904886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.904886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.223822 (E_RNA)
where:
Base-Base interactions energy: -439.559
where: short stacking energy: -160.990
Base-Backbone interact. energy: 0.799
local terms energy: -160.463919
where:
bonds (distance) C4'-P energy: -27.413
bonds (distance) P-C4' energy: -24.144
flat angles C4'-P-C4' energy: -37.477
flat angles P-C4'-P energy: -26.110
tors. eta vs tors. theta energy: -45.320
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -549.543844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.543844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.227491 (E_RNA)
where:
Base-Base interactions energy: -398.495
where: short stacking energy: -145.834
Base-Backbone interact. energy: -1.300
local terms energy: -159.433221
where:
bonds (distance) C4'-P energy: -35.171
bonds (distance) P-C4' energy: -32.865
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -22.467
tors. eta vs tors. theta energy: -40.404
Dist. restrs. and SS energy: 9.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -533.418686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.418686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.461603 (E_RNA)
where:
Base-Base interactions energy: -406.132
where: short stacking energy: -147.394
Base-Backbone interact. energy: -0.225
local terms energy: -131.104761
where:
bonds (distance) C4'-P energy: -25.489
bonds (distance) P-C4' energy: -22.725
flat angles C4'-P-C4' energy: -28.470
flat angles P-C4'-P energy: -15.106
tors. eta vs tors. theta energy: -39.314
Dist. restrs. and SS energy: 4.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -532.299765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.299765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.065990 (E_RNA)
where:
Base-Base interactions energy: -391.623
where: short stacking energy: -150.245
Base-Backbone interact. energy: 0.495
local terms energy: -147.937797
where:
bonds (distance) C4'-P energy: -23.296
bonds (distance) P-C4' energy: -30.493
flat angles C4'-P-C4' energy: -33.519
flat angles P-C4'-P energy: -18.436
tors. eta vs tors. theta energy: -42.192
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: 5, replica: 5
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -513.104495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.104495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.864675 (E_RNA)
where:
Base-Base interactions energy: -377.961
where: short stacking energy: -146.775
Base-Backbone interact. energy: -0.612
local terms energy: -145.521048
where:
bonds (distance) C4'-P energy: -26.357
bonds (distance) P-C4' energy: -31.524
flat angles C4'-P-C4' energy: -26.848
flat angles P-C4'-P energy: -21.661
tors. eta vs tors. theta energy: -39.130
Dist. restrs. and SS energy: 10.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -530.872487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.872487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.479257 (E_RNA)
where:
Base-Base interactions energy: -400.115
where: short stacking energy: -154.458
Base-Backbone interact. energy: -0.618
local terms energy: -135.746200
where:
bonds (distance) C4'-P energy: -28.735
bonds (distance) P-C4' energy: -21.414
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -13.565
tors. eta vs tors. theta energy: -43.585
Dist. restrs. and SS energy: 5.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -510.306949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.306949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.267266 (E_RNA)
where:
Base-Base interactions energy: -382.037
where: short stacking energy: -152.350
Base-Backbone interact. energy: -0.223
local terms energy: -133.007373
where:
bonds (distance) C4'-P energy: -11.989
bonds (distance) P-C4' energy: -29.051
flat angles C4'-P-C4' energy: -33.861
flat angles P-C4'-P energy: -18.929
tors. eta vs tors. theta energy: -39.178
Dist. restrs. and SS energy: 4.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -481.764734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.764734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.877427 (E_RNA)
where:
Base-Base interactions energy: -357.496
where: short stacking energy: -137.638
Base-Backbone interact. energy: -0.013
local terms energy: -132.367662
where:
bonds (distance) C4'-P energy: -20.955
bonds (distance) P-C4' energy: -33.808
flat angles C4'-P-C4' energy: -24.269
flat angles P-C4'-P energy: -17.365
tors. eta vs tors. theta energy: -35.970
Dist. restrs. and SS energy: 8.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -421.795712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.795712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.723832 (E_RNA)
where:
Base-Base interactions energy: -312.523
where: short stacking energy: -117.537
Base-Backbone interact. energy: -1.745
local terms energy: -119.456122
where:
bonds (distance) C4'-P energy: -14.585
bonds (distance) P-C4' energy: -29.824
flat angles C4'-P-C4' energy: -25.075
flat angles P-C4'-P energy: -19.598
tors. eta vs tors. theta energy: -30.373
Dist. restrs. and SS energy: 11.928 (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: 10
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -425.417629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.417629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.994114 (E_RNA)
where:
Base-Base interactions energy: -309.852
where: short stacking energy: -113.810
Base-Backbone interact. energy: 0.304
local terms energy: -124.445792
where:
bonds (distance) C4'-P energy: -28.259
bonds (distance) P-C4' energy: -26.976
flat angles C4'-P-C4' energy: -24.974
flat angles P-C4'-P energy: -21.329
tors. eta vs tors. theta energy: -22.908
Dist. restrs. and SS energy: 8.576 (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: 8
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -589.920822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.920822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.346038 (E_RNA)
where:
Base-Base interactions energy: -432.880
where: short stacking energy: -158.297
Base-Backbone interact. energy: -0.023
local terms energy: -157.443491
where:
bonds (distance) C4'-P energy: -30.909
bonds (distance) P-C4' energy: -36.048
flat angles C4'-P-C4' energy: -32.525
flat angles P-C4'-P energy: -18.266
tors. eta vs tors. theta energy: -39.697
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -550.823134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.823134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.220287 (E_RNA)
where:
Base-Base interactions energy: -410.317
where: short stacking energy: -150.602
Base-Backbone interact. energy: -0.978
local terms energy: -143.925144
where:
bonds (distance) C4'-P energy: -26.509
bonds (distance) P-C4' energy: -26.873
flat angles C4'-P-C4' energy: -29.900
flat angles P-C4'-P energy: -21.928
tors. eta vs tors. theta energy: -38.716
Dist. restrs. and SS energy: 4.397 (S_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: 20
Temperature: 1.000000
Total energy: -533.030695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.030695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.551163 (E_RNA)
where:
Base-Base interactions energy: -389.859
where: short stacking energy: -142.865
Base-Backbone interact. energy: -0.818
local terms energy: -146.873892
where:
bonds (distance) C4'-P energy: -27.197
bonds (distance) P-C4' energy: -28.129
flat angles C4'-P-C4' energy: -33.227
flat angles P-C4'-P energy: -18.802
tors. eta vs tors. theta energy: -39.519
Dist. restrs. and SS energy: 4.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -539.283601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.283601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.094202 (E_RNA)
where:
Base-Base interactions energy: -397.783
where: short stacking energy: -149.733
Base-Backbone interact. energy: -1.247
local terms energy: -145.064192
where:
bonds (distance) C4'-P energy: -22.437
bonds (distance) P-C4' energy: -28.542
flat angles C4'-P-C4' energy: -30.980
flat angles P-C4'-P energy: -18.693
tors. eta vs tors. theta energy: -44.412
Dist. restrs. and SS energy: 4.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -526.813995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.813995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.578133 (E_RNA)
where:
Base-Base interactions energy: -382.888
where: short stacking energy: -142.449
Base-Backbone interact. energy: -0.927
local terms energy: -148.762964
where:
bonds (distance) C4'-P energy: -28.786
bonds (distance) P-C4' energy: -30.854
flat angles C4'-P-C4' energy: -27.965
flat angles P-C4'-P energy: -19.706
tors. eta vs tors. theta energy: -41.452
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: 6, replica: 5
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -506.545544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.545544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.925215 (E_RNA)
where:
Base-Base interactions energy: -382.008
where: short stacking energy: -142.915
Base-Backbone interact. energy: -0.826
local terms energy: -133.323270
where:
bonds (distance) C4'-P energy: -21.488
bonds (distance) P-C4' energy: -31.634
flat angles C4'-P-C4' energy: -26.184
flat angles P-C4'-P energy: -13.277
tors. eta vs tors. theta energy: -40.741
Dist. restrs. and SS energy: 9.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -478.208182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.208182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.982160 (E_RNA)
where:
Base-Base interactions energy: -354.268
where: short stacking energy: -135.767
Base-Backbone interact. energy: 0.335
local terms energy: -134.274173
where:
bonds (distance) C4'-P energy: -26.702
bonds (distance) P-C4' energy: -28.295
flat angles C4'-P-C4' energy: -18.803
flat angles P-C4'-P energy: -22.262
tors. eta vs tors. theta energy: -38.213
Dist. restrs. and SS energy: 8.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -490.907243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.907243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.979312 (E_RNA)
where:
Base-Base interactions energy: -375.575
where: short stacking energy: -147.500
Base-Backbone interact. energy: 3.921
local terms energy: -127.325351
where:
bonds (distance) C4'-P energy: -24.448
bonds (distance) P-C4' energy: -23.315
flat angles C4'-P-C4' energy: -22.110
flat angles P-C4'-P energy: -19.484
tors. eta vs tors. theta energy: -37.970
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: 9, replica: 10
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -449.172280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.172280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.613445 (E_RNA)
where:
Base-Base interactions energy: -352.275
where: short stacking energy: -122.841
Base-Backbone interact. energy: 6.523
local terms energy: -105.861614
where:
bonds (distance) C4'-P energy: -25.708
bonds (distance) P-C4' energy: -21.680
flat angles C4'-P-C4' energy: -19.590
flat angles P-C4'-P energy: -11.342
tors. eta vs tors. theta energy: -27.541
Dist. restrs. and SS energy: 2.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -416.572040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.572040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.504983 (E_RNA)
where:
Base-Base interactions energy: -312.153
where: short stacking energy: -108.790
Base-Backbone interact. energy: -0.763
local terms energy: -112.588724
where:
bonds (distance) C4'-P energy: -22.295
bonds (distance) P-C4' energy: -26.988
flat angles C4'-P-C4' energy: -19.335
flat angles P-C4'-P energy: -15.929
tors. eta vs tors. theta energy: -28.043
Dist. restrs. and SS energy: 8.933 (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: 8
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -595.361391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.361391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.900765 (E_RNA)
where:
Base-Base interactions energy: -430.796
where: short stacking energy: -161.077
Base-Backbone interact. energy: -0.282
local terms energy: -164.822920
where:
bonds (distance) C4'-P energy: -30.699
bonds (distance) P-C4' energy: -32.016
flat angles C4'-P-C4' energy: -35.695
flat angles P-C4'-P energy: -23.631
tors. eta vs tors. theta energy: -42.782
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -553.665248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.665248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.263010 (E_RNA)
where:
Base-Base interactions energy: -404.947
where: short stacking energy: -152.132
Base-Backbone interact. energy: -0.496
local terms energy: -151.820740
where:
bonds (distance) C4'-P energy: -26.751
bonds (distance) P-C4' energy: -30.956
flat angles C4'-P-C4' energy: -30.897
flat angles P-C4'-P energy: -19.057
tors. eta vs tors. theta energy: -44.160
Dist. restrs. and SS energy: 3.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -535.189692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.189692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.597680 (E_RNA)
where:
Base-Base interactions energy: -389.386
where: short stacking energy: -148.062
Base-Backbone interact. energy: -1.030
local terms energy: -153.181716
where:
bonds (distance) C4'-P energy: -33.151
bonds (distance) P-C4' energy: -27.046
flat angles C4'-P-C4' energy: -27.753
flat angles P-C4'-P energy: -24.571
tors. eta vs tors. theta energy: -40.661
Dist. restrs. and SS energy: 8.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -538.719681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.719681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.798230 (E_RNA)
where:
Base-Base interactions energy: -397.621
where: short stacking energy: -148.460
Base-Backbone interact. energy: -0.882
local terms energy: -144.295220
where:
bonds (distance) C4'-P energy: -26.343
bonds (distance) P-C4' energy: -27.232
flat angles C4'-P-C4' energy: -27.118
flat angles P-C4'-P energy: -20.245
tors. eta vs tors. theta energy: -43.357
Dist. restrs. and SS energy: 4.079 (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: 6
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -537.031460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.031460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.556670 (E_RNA)
where:
Base-Base interactions energy: -386.581
where: short stacking energy: -150.991
Base-Backbone interact. energy: 0.036
local terms energy: -158.012018
where:
bonds (distance) C4'-P energy: -29.083
bonds (distance) P-C4' energy: -31.466
flat angles C4'-P-C4' energy: -35.785
flat angles P-C4'-P energy: -21.675
tors. eta vs tors. theta energy: -40.004
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: 6, replica: 7
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -503.702289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.702289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.016672 (E_RNA)
where:
Base-Base interactions energy: -372.379
where: short stacking energy: -145.421
Base-Backbone interact. energy: -0.461
local terms energy: -138.176389
where:
bonds (distance) C4'-P energy: -28.606
bonds (distance) P-C4' energy: -21.662
flat angles C4'-P-C4' energy: -28.235
flat angles P-C4'-P energy: -19.535
tors. eta vs tors. theta energy: -40.140
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: 7, replica: 5
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -496.651200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.651200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.870302 (E_RNA)
where:
Base-Base interactions energy: -364.785
where: short stacking energy: -129.276
Base-Backbone interact. energy: -0.048
local terms energy: -138.847788
where:
bonds (distance) C4'-P energy: -25.807
bonds (distance) P-C4' energy: -32.479
flat angles C4'-P-C4' energy: -24.083
flat angles P-C4'-P energy: -18.718
tors. eta vs tors. theta energy: -37.761
Dist. restrs. and SS energy: 6.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -488.733886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.733886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.843653 (E_RNA)
where:
Base-Base interactions energy: -371.652
where: short stacking energy: -141.384
Base-Backbone interact. energy: -0.960
local terms energy: -123.231012
where:
bonds (distance) C4'-P energy: -13.220
bonds (distance) P-C4' energy: -26.652
flat angles C4'-P-C4' energy: -29.706
flat angles P-C4'-P energy: -14.511
tors. eta vs tors. theta energy: -39.142
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: 9, replica: 10
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -449.291885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.291885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.476445 (E_RNA)
where:
Base-Base interactions energy: -336.031
where: short stacking energy: -114.563
Base-Backbone interact. energy: -0.358
local terms energy: -117.087656
where:
bonds (distance) C4'-P energy: -26.506
bonds (distance) P-C4' energy: -29.329
flat angles C4'-P-C4' energy: -25.928
flat angles P-C4'-P energy: -8.627
tors. eta vs tors. theta energy: -26.697
Dist. restrs. and SS energy: 4.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -400.557883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.557883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.584044 (E_RNA)
where:
Base-Base interactions energy: -298.068
where: short stacking energy: -112.097
Base-Backbone interact. energy: -0.378
local terms energy: -111.138965
where:
bonds (distance) C4'-P energy: -25.971
bonds (distance) P-C4' energy: -25.012
flat angles C4'-P-C4' energy: -12.781
flat angles P-C4'-P energy: -13.621
tors. eta vs tors. theta energy: -33.754
Dist. restrs. and SS energy: 9.026 (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: 8
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -597.224111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.224111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.984793 (E_RNA)
where:
Base-Base interactions energy: -435.058
where: short stacking energy: -162.022
Base-Backbone interact. energy: -0.044
local terms energy: -162.883543
where:
bonds (distance) C4'-P energy: -30.980
bonds (distance) P-C4' energy: -30.495
flat angles C4'-P-C4' energy: -32.743
flat angles P-C4'-P energy: -22.781
tors. eta vs tors. theta energy: -45.884
Dist. restrs. and SS energy: 0.761 (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: 1
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -551.720080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.720080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.048524 (E_RNA)
where:
Base-Base interactions energy: -406.667
where: short stacking energy: -150.737
Base-Backbone interact. energy: -0.710
local terms energy: -148.671028
where:
bonds (distance) C4'-P energy: -27.471
bonds (distance) P-C4' energy: -26.882
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -22.395
tors. eta vs tors. theta energy: -43.395
Dist. restrs. and SS energy: 4.328 (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: 4
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -543.450593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.450593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.485124 (E_RNA)
where:
Base-Base interactions energy: -405.901
where: short stacking energy: -154.538
Base-Backbone interact. energy: 0.445
local terms energy: -142.029648
where:
bonds (distance) C4'-P energy: -28.096
bonds (distance) P-C4' energy: -25.081
flat angles C4'-P-C4' energy: -28.213
flat angles P-C4'-P energy: -18.580
tors. eta vs tors. theta energy: -42.060
Dist. restrs. and SS energy: 4.035 (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: 9
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -537.850856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.850856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.344616 (E_RNA)
where:
Base-Base interactions energy: -400.241
where: short stacking energy: -146.519
Base-Backbone interact. energy: -0.081
local terms energy: -142.022790
where:
bonds (distance) C4'-P energy: -29.200
bonds (distance) P-C4' energy: -24.588
flat angles C4'-P-C4' energy: -23.521
flat angles P-C4'-P energy: -24.131
tors. eta vs tors. theta energy: -40.583
Dist. restrs. and SS energy: 4.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -523.393093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.393093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.376413 (E_RNA)
where:
Base-Base interactions energy: -378.975
where: short stacking energy: -150.192
Base-Backbone interact. energy: -0.070
local terms energy: -151.331843
where:
bonds (distance) C4'-P energy: -24.399
bonds (distance) P-C4' energy: -31.769
flat angles C4'-P-C4' energy: -31.238
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -40.928
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: 6, replica: 6
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -531.185580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.185580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.354821 (E_RNA)
where:
Base-Base interactions energy: -395.865
where: short stacking energy: -152.150
Base-Backbone interact. energy: -0.301
local terms energy: -136.188547
where:
bonds (distance) C4'-P energy: -23.860
bonds (distance) P-C4' energy: -28.428
flat angles C4'-P-C4' energy: -23.861
flat angles P-C4'-P energy: -18.568
tors. eta vs tors. theta energy: -41.471
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -495.844364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.844364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.137608 (E_RNA)
where:
Base-Base interactions energy: -357.278
where: short stacking energy: -134.254
Base-Backbone interact. energy: -1.011
local terms energy: -145.554434
where:
bonds (distance) C4'-P energy: -29.675
bonds (distance) P-C4' energy: -34.585
flat angles C4'-P-C4' energy: -27.523
flat angles P-C4'-P energy: -16.017
tors. eta vs tors. theta energy: -37.754
Dist. restrs. and SS energy: 7.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -510.634267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.634267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.206257 (E_RNA)
where:
Base-Base interactions energy: -377.963
where: short stacking energy: -145.779
Base-Backbone interact. energy: 0.862
local terms energy: -140.104900
where:
bonds (distance) C4'-P energy: -27.761
bonds (distance) P-C4' energy: -23.980
flat angles C4'-P-C4' energy: -26.215
flat angles P-C4'-P energy: -22.133
tors. eta vs tors. theta energy: -40.016
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: 9, replica: 2
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -435.805532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.805532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.495421 (E_RNA)
where:
Base-Base interactions energy: -316.389
where: short stacking energy: -116.949
Base-Backbone interact. energy: -1.081
local terms energy: -125.221595
where:
bonds (distance) C4'-P energy: -19.419
bonds (distance) P-C4' energy: -26.949
flat angles C4'-P-C4' energy: -27.329
flat angles P-C4'-P energy: -15.134
tors. eta vs tors. theta energy: -36.391
Dist. restrs. and SS energy: 6.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -442.012013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.012013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.729567 (E_RNA)
where:
Base-Base interactions energy: -326.747
where: short stacking energy: -124.849
Base-Backbone interact. energy: -0.908
local terms energy: -119.074698
where:
bonds (distance) C4'-P energy: -18.515
bonds (distance) P-C4' energy: -23.263
flat angles C4'-P-C4' energy: -31.811
flat angles P-C4'-P energy: -19.275
tors. eta vs tors. theta energy: -26.210
Dist. restrs. and SS energy: 4.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -611.121421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.121421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.387963 (E_RNA)
where:
Base-Base interactions energy: -449.504
where: short stacking energy: -168.654
Base-Backbone interact. energy: -0.013
local terms energy: -161.870646
where:
bonds (distance) C4'-P energy: -29.221
bonds (distance) P-C4' energy: -24.873
flat angles C4'-P-C4' energy: -35.883
flat angles P-C4'-P energy: -23.936
tors. eta vs tors. theta energy: -47.958
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -567.515806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.515806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.732318 (E_RNA)
where:
Base-Base interactions energy: -413.810
where: short stacking energy: -156.942
Base-Backbone interact. energy: -1.414
local terms energy: -155.508174
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -31.153
flat angles C4'-P-C4' energy: -26.205
flat angles P-C4'-P energy: -29.195
tors. eta vs tors. theta energy: -41.072
Dist. restrs. and SS energy: 3.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -553.197877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.197877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.279333 (E_RNA)
where:
Base-Base interactions energy: -406.800
where: short stacking energy: -157.943
Base-Backbone interact. energy: -1.034
local terms energy: -152.444732
where:
bonds (distance) C4'-P energy: -25.033
bonds (distance) P-C4' energy: -27.720
flat angles C4'-P-C4' energy: -28.332
flat angles P-C4'-P energy: -27.186
tors. eta vs tors. theta energy: -44.174
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: 4, replica: 7
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -530.649462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.649462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.336785 (E_RNA)
where:
Base-Base interactions energy: -393.258
where: short stacking energy: -150.352
Base-Backbone interact. energy: 1.385
local terms energy: -143.464398
where:
bonds (distance) C4'-P energy: -24.094
bonds (distance) P-C4' energy: -22.667
flat angles C4'-P-C4' energy: -36.277
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -37.864
Dist. restrs. and SS energy: 4.687 (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: 9
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -529.438626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.438626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.578649 (E_RNA)
where:
Base-Base interactions energy: -384.692
where: short stacking energy: -144.223
Base-Backbone interact. energy: 0.658
local terms energy: -149.544286
where:
bonds (distance) C4'-P energy: -23.454
bonds (distance) P-C4' energy: -33.128
flat angles C4'-P-C4' energy: -33.834
flat angles P-C4'-P energy: -19.140
tors. eta vs tors. theta energy: -39.988
Dist. restrs. and SS energy: 4.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -498.252709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.252709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.385745 (E_RNA)
where:
Base-Base interactions energy: -368.075
where: short stacking energy: -135.330
Base-Backbone interact. energy: -0.781
local terms energy: -137.052185
where:
bonds (distance) C4'-P energy: -22.270
bonds (distance) P-C4' energy: -27.495
flat angles C4'-P-C4' energy: -26.205
flat angles P-C4'-P energy: -20.178
tors. eta vs tors. theta energy: -40.904
Dist. restrs. and SS energy: 6.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -507.082353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.082353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.601253 (E_RNA)
where:
Base-Base interactions energy: -396.526
where: short stacking energy: -157.789
Base-Backbone interact. energy: -0.716
local terms energy: -120.359868
where:
bonds (distance) C4'-P energy: -19.387
bonds (distance) P-C4' energy: -19.210
flat angles C4'-P-C4' energy: -28.778
flat angles P-C4'-P energy: -15.680
tors. eta vs tors. theta energy: -37.305
Dist. restrs. and SS energy: 10.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -503.255025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.255025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.010465 (E_RNA)
where:
Base-Base interactions energy: -379.275
where: short stacking energy: -141.359
Base-Backbone interact. energy: -0.312
local terms energy: -131.422974
where:
bonds (distance) C4'-P energy: -22.911
bonds (distance) P-C4' energy: -19.965
flat angles C4'-P-C4' energy: -28.723
flat angles P-C4'-P energy: -23.519
tors. eta vs tors. theta energy: -36.304
Dist. restrs. and SS energy: 7.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -427.357830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.357830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.596437 (E_RNA)
where:
Base-Base interactions energy: -325.421
where: short stacking energy: -124.403
Base-Backbone interact. energy: -1.605
local terms energy: -111.569731
where:
bonds (distance) C4'-P energy: -21.684
bonds (distance) P-C4' energy: -23.361
flat angles C4'-P-C4' energy: -18.636
flat angles P-C4'-P energy: -13.860
tors. eta vs tors. theta energy: -34.028
Dist. restrs. and SS energy: 11.239 (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: 10
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -429.406027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.406027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.538779 (E_RNA)
where:
Base-Base interactions energy: -309.743
where: short stacking energy: -111.415
Base-Backbone interact. energy: 2.043
local terms energy: -128.838826
where:
bonds (distance) C4'-P energy: -25.906
bonds (distance) P-C4' energy: -32.750
flat angles C4'-P-C4' energy: -23.707
flat angles P-C4'-P energy: -16.703
tors. eta vs tors. theta energy: -29.773
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: 1, replica: 8
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -607.772296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.772296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.206610 (E_RNA)
where:
Base-Base interactions energy: -449.392
where: short stacking energy: -164.851
Base-Backbone interact. energy: -0.006
local terms energy: -158.807846
where:
bonds (distance) C4'-P energy: -28.093
bonds (distance) P-C4' energy: -29.624
flat angles C4'-P-C4' energy: -31.243
flat angles P-C4'-P energy: -25.004
tors. eta vs tors. theta energy: -44.843
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -569.241191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.241191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.601452 (E_RNA)
where:
Base-Base interactions energy: -417.655
where: short stacking energy: -162.330
Base-Backbone interact. energy: -1.581
local terms energy: -153.388047
where:
bonds (distance) C4'-P energy: -25.620
bonds (distance) P-C4' energy: -30.694
flat angles C4'-P-C4' energy: -29.460
flat angles P-C4'-P energy: -23.266
tors. eta vs tors. theta energy: -44.348
Dist. restrs. and SS energy: 3.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -545.427882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.427882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.240195 (E_RNA)
where:
Base-Base interactions energy: -402.031
where: short stacking energy: -150.277
Base-Backbone interact. energy: -0.539
local terms energy: -147.670563
where:
bonds (distance) C4'-P energy: -29.879
bonds (distance) P-C4' energy: -25.028
flat angles C4'-P-C4' energy: -28.876
flat angles P-C4'-P energy: -22.890
tors. eta vs tors. theta energy: -40.999
Dist. restrs. and SS energy: 4.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -515.344697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.344697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.813245 (E_RNA)
where:
Base-Base interactions energy: -390.168
where: short stacking energy: -135.240
Base-Backbone interact. energy: -0.028
local terms energy: -127.616399
where:
bonds (distance) C4'-P energy: -25.777
bonds (distance) P-C4' energy: -20.924
flat angles C4'-P-C4' energy: -27.978
flat angles P-C4'-P energy: -16.374
tors. eta vs tors. theta energy: -36.564
Dist. restrs. and SS energy: 2.469 (S_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: 24
Temperature: 1.100000
Total energy: -510.722063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.722063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.564623 (E_RNA)
where:
Base-Base interactions energy: -377.023
where: short stacking energy: -139.310
Base-Backbone interact. energy: -0.853
local terms energy: -141.501873
where:
bonds (distance) C4'-P energy: -25.238
bonds (distance) P-C4' energy: -23.152
flat angles C4'-P-C4' energy: -28.665
flat angles P-C4'-P energy: -24.606
tors. eta vs tors. theta energy: -39.840
Dist. restrs. and SS energy: 7.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -505.331652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.331652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.399279 (E_RNA)
where:
Base-Base interactions energy: -368.612
where: short stacking energy: -141.654
Base-Backbone interact. energy: -0.525
local terms energy: -145.262926
where:
bonds (distance) C4'-P energy: -26.065
bonds (distance) P-C4' energy: -22.813
flat angles C4'-P-C4' energy: -35.274
flat angles P-C4'-P energy: -19.329
tors. eta vs tors. theta energy: -41.782
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: 7, replica: 3
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -515.924579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.924579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.722765 (E_RNA)
where:
Base-Base interactions energy: -389.670
where: short stacking energy: -149.027
Base-Backbone interact. energy: 0.417
local terms energy: -132.469779
where:
bonds (distance) C4'-P energy: -17.634
bonds (distance) P-C4' energy: -25.129
flat angles C4'-P-C4' energy: -31.072
flat angles P-C4'-P energy: -21.403
tors. eta vs tors. theta energy: -37.232
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: 8, replica: 6
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -502.147189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.147189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.375433 (E_RNA)
where:
Base-Base interactions energy: -377.321
where: short stacking energy: -146.206
Base-Backbone interact. energy: -0.987
local terms energy: -132.066893
where:
bonds (distance) C4'-P energy: -23.508
bonds (distance) P-C4' energy: -25.435
flat angles C4'-P-C4' energy: -25.237
flat angles P-C4'-P energy: -18.494
tors. eta vs tors. theta energy: -39.394
Dist. restrs. and SS energy: 8.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -462.938398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.938398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.684444 (E_RNA)
where:
Base-Base interactions energy: -344.667
where: short stacking energy: -112.691
Base-Backbone interact. energy: 0.071
local terms energy: -125.088354
where:
bonds (distance) C4'-P energy: -20.716
bonds (distance) P-C4' energy: -22.481
flat angles C4'-P-C4' energy: -31.008
flat angles P-C4'-P energy: -17.200
tors. eta vs tors. theta energy: -33.684
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: 10
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -441.806903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.806903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.476891 (E_RNA)
where:
Base-Base interactions energy: -344.733
where: short stacking energy: -121.845
Base-Backbone interact. energy: 0.243
local terms energy: -98.987065
where:
bonds (distance) C4'-P energy: -20.587
bonds (distance) P-C4' energy: -13.323
flat angles C4'-P-C4' energy: -24.310
flat angles P-C4'-P energy: -18.962
tors. eta vs tors. theta energy: -21.805
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -614.477394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.477394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.633532 (E_RNA)
where:
Base-Base interactions energy: -458.543
where: short stacking energy: -176.795
Base-Backbone interact. energy: -0.000
local terms energy: -156.089560
where:
bonds (distance) C4'-P energy: -23.634
bonds (distance) P-C4' energy: -20.533
flat angles C4'-P-C4' energy: -34.839
flat angles P-C4'-P energy: -25.960
tors. eta vs tors. theta energy: -51.124
Dist. restrs. and SS energy: 0.156 (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: 1
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -556.612500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.612500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.592375 (E_RNA)
where:
Base-Base interactions energy: -412.326
where: short stacking energy: -153.690
Base-Backbone interact. energy: -1.385
local terms energy: -146.880901
where:
bonds (distance) C4'-P energy: -27.632
bonds (distance) P-C4' energy: -25.883
flat angles C4'-P-C4' energy: -26.551
flat angles P-C4'-P energy: -22.309
tors. eta vs tors. theta energy: -44.506
Dist. restrs. and SS energy: 3.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -564.452078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.452078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.810126 (E_RNA)
where:
Base-Base interactions energy: -419.154
where: short stacking energy: -153.762
Base-Backbone interact. energy: -0.939
local terms energy: -148.717260
where:
bonds (distance) C4'-P energy: -25.622
bonds (distance) P-C4' energy: -29.157
flat angles C4'-P-C4' energy: -25.190
flat angles P-C4'-P energy: -25.829
tors. eta vs tors. theta energy: -42.920
Dist. restrs. and SS energy: 4.358 (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: 25
Temperature: 1.050000
Total energy: -530.287627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.287627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.806354 (E_RNA)
where:
Base-Base interactions energy: -384.074
where: short stacking energy: -142.710
Base-Backbone interact. energy: -0.056
local terms energy: -147.676571
where:
bonds (distance) C4'-P energy: -35.356
bonds (distance) P-C4' energy: -21.978
flat angles C4'-P-C4' energy: -29.682
flat angles P-C4'-P energy: -25.462
tors. eta vs tors. theta energy: -35.198
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -521.834749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.834749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.415161 (E_RNA)
where:
Base-Base interactions energy: -379.325
where: short stacking energy: -142.844
Base-Backbone interact. energy: -0.527
local terms energy: -148.564098
where:
bonds (distance) C4'-P energy: -31.471
bonds (distance) P-C4' energy: -22.040
flat angles C4'-P-C4' energy: -33.430
flat angles P-C4'-P energy: -20.351
tors. eta vs tors. theta energy: -41.272
Dist. restrs. and SS energy: 6.580 (S_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: 25
Temperature: 1.150000
Total energy: -517.764703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.764703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.167994 (E_RNA)
where:
Base-Base interactions energy: -393.108
where: short stacking energy: -148.579
Base-Backbone interact. energy: -0.460
local terms energy: -127.599583
where:
bonds (distance) C4'-P energy: -17.187
bonds (distance) P-C4' energy: -24.281
flat angles C4'-P-C4' energy: -28.761
flat angles P-C4'-P energy: -18.534
tors. eta vs tors. theta energy: -38.837
Dist. restrs. and SS energy: 3.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -498.368835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.368835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.604027 (E_RNA)
where:
Base-Base interactions energy: -376.133
where: short stacking energy: -148.699
Base-Backbone interact. energy: -1.110
local terms energy: -130.361445
where:
bonds (distance) C4'-P energy: -16.525
bonds (distance) P-C4' energy: -21.978
flat angles C4'-P-C4' energy: -31.898
flat angles P-C4'-P energy: -18.461
tors. eta vs tors. theta energy: -41.499
Dist. restrs. and SS energy: 9.235 (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: 6
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -495.614848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.614848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.289362 (E_RNA)
where:
Base-Base interactions energy: -378.624
where: short stacking energy: -145.129
Base-Backbone interact. energy: -0.381
local terms energy: -125.283935
where:
bonds (distance) C4'-P energy: -21.848
bonds (distance) P-C4' energy: -20.316
flat angles C4'-P-C4' energy: -27.580
flat angles P-C4'-P energy: -18.719
tors. eta vs tors. theta energy: -36.822
Dist. restrs. and SS energy: 8.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -474.825605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.825605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.782074 (E_RNA)
where:
Base-Base interactions energy: -341.167
where: short stacking energy: -122.697
Base-Backbone interact. energy: -0.332
local terms energy: -138.282949
where:
bonds (distance) C4'-P energy: -26.170
bonds (distance) P-C4' energy: -29.081
flat angles C4'-P-C4' energy: -26.257
flat angles P-C4'-P energy: -22.406
tors. eta vs tors. theta energy: -34.369
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: 10, replica: 10
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -441.174292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.174292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.416985 (E_RNA)
where:
Base-Base interactions energy: -316.823
where: short stacking energy: -118.256
Base-Backbone interact. energy: 0.614
local terms energy: -130.207537
where:
bonds (distance) C4'-P energy: -19.359
bonds (distance) P-C4' energy: -28.390
flat angles C4'-P-C4' energy: -28.422
flat angles P-C4'-P energy: -22.394
tors. eta vs tors. theta energy: -31.643
Dist. restrs. and SS energy: 5.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -613.121682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.121682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.466231 (E_RNA)
where:
Base-Base interactions energy: -453.086
where: short stacking energy: -171.854
Base-Backbone interact. energy: -0.044
local terms energy: -160.337010
where:
bonds (distance) C4'-P energy: -27.573
bonds (distance) P-C4' energy: -27.857
flat angles C4'-P-C4' energy: -34.609
flat angles P-C4'-P energy: -23.001
tors. eta vs tors. theta energy: -47.296
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -551.856266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.856266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.290759 (E_RNA)
where:
Base-Base interactions energy: -409.992
where: short stacking energy: -152.790
Base-Backbone interact. energy: -0.619
local terms energy: -147.679573
where:
bonds (distance) C4'-P energy: -28.704
bonds (distance) P-C4' energy: -24.814
flat angles C4'-P-C4' energy: -29.476
flat angles P-C4'-P energy: -20.720
tors. eta vs tors. theta energy: -43.965
Dist. restrs. and SS energy: 6.434 (S_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: -568.728716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.728716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.354140 (E_RNA)
where:
Base-Base interactions energy: -415.883
where: short stacking energy: -153.640
Base-Backbone interact. energy: -0.687
local terms energy: -154.784492
where:
bonds (distance) C4'-P energy: -32.077
bonds (distance) P-C4' energy: -28.136
flat angles C4'-P-C4' energy: -28.804
flat angles P-C4'-P energy: -23.242
tors. eta vs tors. theta energy: -42.525
Dist. restrs. and SS energy: 2.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -529.267732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.267732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.689251 (E_RNA)
where:
Base-Base interactions energy: -397.707
where: short stacking energy: -144.149
Base-Backbone interact. energy: 3.884
local terms energy: -136.866643
where:
bonds (distance) C4'-P energy: -18.306
bonds (distance) P-C4' energy: -31.586
flat angles C4'-P-C4' energy: -30.259
flat angles P-C4'-P energy: -20.163
tors. eta vs tors. theta energy: -36.553
Dist. restrs. and SS energy: 1.422 (S_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: 26
Temperature: 1.100000
Total energy: -548.142597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.142597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.788127 (E_RNA)
where:
Base-Base interactions energy: -396.932
where: short stacking energy: -145.413
Base-Backbone interact. energy: -0.100
local terms energy: -152.756645
where:
bonds (distance) C4'-P energy: -26.319
bonds (distance) P-C4' energy: -30.746
flat angles C4'-P-C4' energy: -32.858
flat angles P-C4'-P energy: -27.407
tors. eta vs tors. theta energy: -35.427
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -517.628055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.628055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.760762 (E_RNA)
where:
Base-Base interactions energy: -392.764
where: short stacking energy: -147.268
Base-Backbone interact. energy: 2.636
local terms energy: -135.632697
where:
bonds (distance) C4'-P energy: -20.398
bonds (distance) P-C4' energy: -30.165
flat angles C4'-P-C4' energy: -26.843
flat angles P-C4'-P energy: -18.817
tors. eta vs tors. theta energy: -39.410
Dist. restrs. and SS energy: 8.133 (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: 6
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -529.227650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.227650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.585151 (E_RNA)
where:
Base-Base interactions energy: -397.063
where: short stacking energy: -161.053
Base-Backbone interact. energy: -0.995
local terms energy: -140.527080
where:
bonds (distance) C4'-P energy: -24.559
bonds (distance) P-C4' energy: -23.609
flat angles C4'-P-C4' energy: -28.206
flat angles P-C4'-P energy: -21.104
tors. eta vs tors. theta energy: -43.048
Dist. restrs. and SS energy: 9.358 (S_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: 26
Temperature: 1.250000
Total energy: -489.737030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.737030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.266155 (E_RNA)
where:
Base-Base interactions energy: -373.622
where: short stacking energy: -145.351
Base-Backbone interact. energy: -0.367
local terms energy: -125.276847
where:
bonds (distance) C4'-P energy: -19.713
bonds (distance) P-C4' energy: -23.477
flat angles C4'-P-C4' energy: -27.449
flat angles P-C4'-P energy: -13.466
tors. eta vs tors. theta energy: -41.172
Dist. restrs. and SS energy: 9.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -419.062270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.062270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.767849 (E_RNA)
where:
Base-Base interactions energy: -300.132
where: short stacking energy: -104.186
Base-Backbone interact. energy: -0.113
local terms energy: -123.523528
where:
bonds (distance) C4'-P energy: -22.681
bonds (distance) P-C4' energy: -31.185
flat angles C4'-P-C4' energy: -23.556
flat angles P-C4'-P energy: -17.227
tors. eta vs tors. theta energy: -28.874
Dist. restrs. and SS energy: 4.706 (S_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: 26
Temperature: 1.350000
Total energy: -475.734730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.734730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.946084 (E_RNA)
where:
Base-Base interactions energy: -348.229
where: short stacking energy: -121.147
Base-Backbone interact. energy: -0.099
local terms energy: -131.618501
where:
bonds (distance) C4'-P energy: -22.911
bonds (distance) P-C4' energy: -21.320
flat angles C4'-P-C4' energy: -32.511
flat angles P-C4'-P energy: -16.862
tors. eta vs tors. theta energy: -38.015
Dist. restrs. and SS energy: 4.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -619.306839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.306839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.540007 (E_RNA)
where:
Base-Base interactions energy: -456.551
where: short stacking energy: -172.606
Base-Backbone interact. energy: -0.084
local terms energy: -162.904867
where:
bonds (distance) C4'-P energy: -28.219
bonds (distance) P-C4' energy: -29.776
flat angles C4'-P-C4' energy: -30.090
flat angles P-C4'-P energy: -25.740
tors. eta vs tors. theta energy: -49.079
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -580.962522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.962522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.172013 (E_RNA)
where:
Base-Base interactions energy: -431.556
where: short stacking energy: -155.533
Base-Backbone interact. energy: -0.595
local terms energy: -149.521305
where:
bonds (distance) C4'-P energy: -25.772
bonds (distance) P-C4' energy: -29.626
flat angles C4'-P-C4' energy: -25.769
flat angles P-C4'-P energy: -24.857
tors. eta vs tors. theta energy: -43.497
Dist. restrs. and SS energy: 0.209 (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: 1
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -548.745710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.745710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.321206 (E_RNA)
where:
Base-Base interactions energy: -406.952
where: short stacking energy: -155.063
Base-Backbone interact. energy: -1.713
local terms energy: -143.655742
where:
bonds (distance) C4'-P energy: -23.339
bonds (distance) P-C4' energy: -24.306
flat angles C4'-P-C4' energy: -30.688
flat angles P-C4'-P energy: -25.083
tors. eta vs tors. theta energy: -40.240
Dist. restrs. and SS energy: 3.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -537.794051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.794051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.765766 (E_RNA)
where:
Base-Base interactions energy: -401.589
where: short stacking energy: -145.043
Base-Backbone interact. energy: 0.191
local terms energy: -139.367916
where:
bonds (distance) C4'-P energy: -23.317
bonds (distance) P-C4' energy: -26.754
flat angles C4'-P-C4' energy: -21.438
flat angles P-C4'-P energy: -26.649
tors. eta vs tors. theta energy: -41.211
Dist. restrs. and SS energy: 2.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -541.455271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.455271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.745935 (E_RNA)
where:
Base-Base interactions energy: -395.331
where: short stacking energy: -150.519
Base-Backbone interact. energy: 0.035
local terms energy: -149.449489
where:
bonds (distance) C4'-P energy: -26.817
bonds (distance) P-C4' energy: -25.653
flat angles C4'-P-C4' energy: -33.090
flat angles P-C4'-P energy: -23.890
tors. eta vs tors. theta energy: -40.001
Dist. restrs. and SS energy: 3.291 (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: 6
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -538.291205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.291205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.575640 (E_RNA)
where:
Base-Base interactions energy: -395.937
where: short stacking energy: -152.022
Base-Backbone interact. energy: 0.530
local terms energy: -146.168925
where:
bonds (distance) C4'-P energy: -32.055
bonds (distance) P-C4' energy: -23.382
flat angles C4'-P-C4' energy: -30.844
flat angles P-C4'-P energy: -18.354
tors. eta vs tors. theta energy: -41.533
Dist. restrs. and SS energy: 3.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -495.096625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.096625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.659445 (E_RNA)
where:
Base-Base interactions energy: -373.318
where: short stacking energy: -137.386
Base-Backbone interact. energy: -0.697
local terms energy: -127.644496
where:
bonds (distance) C4'-P energy: -17.597
bonds (distance) P-C4' energy: -23.638
flat angles C4'-P-C4' energy: -24.230
flat angles P-C4'-P energy: -21.142
tors. eta vs tors. theta energy: -41.038
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: 8, replica: 9
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -479.835673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.835673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.851281 (E_RNA)
where:
Base-Base interactions energy: -352.716
where: short stacking energy: -126.352
Base-Backbone interact. energy: -0.527
local terms energy: -135.607514
where:
bonds (distance) C4'-P energy: -20.926
bonds (distance) P-C4' energy: -27.952
flat angles C4'-P-C4' energy: -27.178
flat angles P-C4'-P energy: -21.288
tors. eta vs tors. theta energy: -38.264
Dist. restrs. and SS energy: 9.016 (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: 10
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -399.161389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.161389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.348289 (E_RNA)
where:
Base-Base interactions energy: -290.559
where: short stacking energy: -105.988
Base-Backbone interact. energy: -0.432
local terms energy: -118.357142
where:
bonds (distance) C4'-P energy: -26.572
bonds (distance) P-C4' energy: -21.742
flat angles C4'-P-C4' energy: -26.972
flat angles P-C4'-P energy: -18.505
tors. eta vs tors. theta energy: -24.566
Dist. restrs. and SS energy: 10.187 (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: 2
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -466.097363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.097363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.248756 (E_RNA)
where:
Base-Base interactions energy: -346.093
where: short stacking energy: -136.345
Base-Backbone interact. energy: -0.573
local terms energy: -129.582204
where:
bonds (distance) C4'-P energy: -23.491
bonds (distance) P-C4' energy: -24.609
flat angles C4'-P-C4' energy: -26.030
flat angles P-C4'-P energy: -21.564
tors. eta vs tors. theta energy: -33.888
Dist. restrs. and SS energy: 10.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -627.579208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.579208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.807365 (E_RNA)
where:
Base-Base interactions energy: -469.718
where: short stacking energy: -178.554
Base-Backbone interact. energy: -0.001
local terms energy: -158.087956
where:
bonds (distance) C4'-P energy: -25.470
bonds (distance) P-C4' energy: -22.663
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -24.634
tors. eta vs tors. theta energy: -51.735
Dist. restrs. and SS energy: 0.228 (S_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: -576.841693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.841693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.862085 (E_RNA)
where:
Base-Base interactions energy: -426.148
where: short stacking energy: -159.693
Base-Backbone interact. energy: -0.516
local terms energy: -151.198475
where:
bonds (distance) C4'-P energy: -25.373
bonds (distance) P-C4' energy: -23.237
flat angles C4'-P-C4' energy: -33.035
flat angles P-C4'-P energy: -26.405
tors. eta vs tors. theta energy: -43.149
Dist. restrs. and SS energy: 1.020 (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: 1
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -547.777408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.777408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.570849 (E_RNA)
where:
Base-Base interactions energy: -398.747
where: short stacking energy: -152.477
Base-Backbone interact. energy: -0.468
local terms energy: -152.356510
where:
bonds (distance) C4'-P energy: -30.409
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -26.481
flat angles P-C4'-P energy: -23.762
tors. eta vs tors. theta energy: -42.697
Dist. restrs. and SS energy: 3.793 (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: 7
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -549.745439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.745439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.251711 (E_RNA)
where:
Base-Base interactions energy: -406.114
where: short stacking energy: -142.437
Base-Backbone interact. energy: 1.171
local terms energy: -146.308689
where:
bonds (distance) C4'-P energy: -28.904
bonds (distance) P-C4' energy: -24.932
flat angles C4'-P-C4' energy: -30.973
flat angles P-C4'-P energy: -23.369
tors. eta vs tors. theta energy: -38.130
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -532.212428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.212428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.857749 (E_RNA)
where:
Base-Base interactions energy: -382.828
where: short stacking energy: -140.002
Base-Backbone interact. energy: -0.052
local terms energy: -150.977651
where:
bonds (distance) C4'-P energy: -30.930
bonds (distance) P-C4' energy: -29.125
flat angles C4'-P-C4' energy: -29.125
flat angles P-C4'-P energy: -23.118
tors. eta vs tors. theta energy: -38.680
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -522.242677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.242677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.791989 (E_RNA)
where:
Base-Base interactions energy: -393.222
where: short stacking energy: -144.830
Base-Backbone interact. energy: -0.432
local terms energy: -133.137925
where:
bonds (distance) C4'-P energy: -24.570
bonds (distance) P-C4' energy: -24.079
flat angles C4'-P-C4' energy: -25.325
flat angles P-C4'-P energy: -17.979
tors. eta vs tors. theta energy: -41.185
Dist. restrs. and SS energy: 4.549 (S_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: -506.955161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.955161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.722105 (E_RNA)
where:
Base-Base interactions energy: -373.449
where: short stacking energy: -140.211
Base-Backbone interact. energy: -0.649
local terms energy: -139.624381
where:
bonds (distance) C4'-P energy: -28.045
bonds (distance) P-C4' energy: -28.222
flat angles C4'-P-C4' energy: -23.194
flat angles P-C4'-P energy: -21.690
tors. eta vs tors. theta energy: -38.472
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: 28
Temperature: 1.250000
Total energy: -517.592111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.592111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.938132 (E_RNA)
where:
Base-Base interactions energy: -384.713
where: short stacking energy: -146.157
Base-Backbone interact. energy: -0.026
local terms energy: -142.198949
where:
bonds (distance) C4'-P energy: -30.961
bonds (distance) P-C4' energy: -19.034
flat angles C4'-P-C4' energy: -27.455
flat angles P-C4'-P energy: -23.553
tors. eta vs tors. theta energy: -41.196
Dist. restrs. and SS energy: 9.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -468.267183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.267183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.978215 (E_RNA)
where:
Base-Base interactions energy: -346.870
where: short stacking energy: -130.347
Base-Backbone interact. energy: -0.306
local terms energy: -129.802214
where:
bonds (distance) C4'-P energy: -24.517
bonds (distance) P-C4' energy: -28.961
flat angles C4'-P-C4' energy: -26.148
flat angles P-C4'-P energy: -15.546
tors. eta vs tors. theta energy: -34.629
Dist. restrs. and SS energy: 8.711 (S_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: -402.523239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.523239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.797113 (E_RNA)
where:
Base-Base interactions energy: -297.299
where: short stacking energy: -104.186
Base-Backbone interact. energy: -0.223
local terms energy: -116.274789
where:
bonds (distance) C4'-P energy: -19.249
bonds (distance) P-C4' energy: -25.547
flat angles C4'-P-C4' energy: -25.268
flat angles P-C4'-P energy: -17.890
tors. eta vs tors. theta energy: -28.320
Dist. restrs. and SS energy: 11.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -632.927419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.927419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.077017 (E_RNA)
where:
Base-Base interactions energy: -465.706
where: short stacking energy: -176.070
Base-Backbone interact. energy: -0.156
local terms energy: -167.214895
where:
bonds (distance) C4'-P energy: -21.696
bonds (distance) P-C4' energy: -32.375
flat angles C4'-P-C4' energy: -34.025
flat angles P-C4'-P energy: -26.873
tors. eta vs tors. theta energy: -52.245
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -565.702090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.702090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.306124 (E_RNA)
where:
Base-Base interactions energy: -415.934
where: short stacking energy: -153.741
Base-Backbone interact. energy: -0.382
local terms energy: -152.990085
where:
bonds (distance) C4'-P energy: -29.897
bonds (distance) P-C4' energy: -27.682
flat angles C4'-P-C4' energy: -32.210
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -40.588
Dist. restrs. and SS energy: 3.604 (S_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: 29
Temperature: 1.000000
Total energy: -542.837866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.837866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.610454 (E_RNA)
where:
Base-Base interactions energy: -398.899
where: short stacking energy: -147.370
Base-Backbone interact. energy: -0.382
local terms energy: -147.582873
where:
bonds (distance) C4'-P energy: -26.808
bonds (distance) P-C4' energy: -32.586
flat angles C4'-P-C4' energy: -22.933
flat angles P-C4'-P energy: -23.738
tors. eta vs tors. theta energy: -41.518
Dist. restrs. and SS energy: 3.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -559.563085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.563085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.807464 (E_RNA)
where:
Base-Base interactions energy: -413.829
where: short stacking energy: -146.446
Base-Backbone interact. energy: -0.634
local terms energy: -146.343972
where:
bonds (distance) C4'-P energy: -25.776
bonds (distance) P-C4' energy: -30.050
flat angles C4'-P-C4' energy: -30.145
flat angles P-C4'-P energy: -22.020
tors. eta vs tors. theta energy: -38.353
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -537.236059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.236059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.047464 (E_RNA)
where:
Base-Base interactions energy: -400.244
where: short stacking energy: -142.334
Base-Backbone interact. energy: -0.157
local terms energy: -138.646005
where:
bonds (distance) C4'-P energy: -23.983
bonds (distance) P-C4' energy: -27.259
flat angles C4'-P-C4' energy: -34.363
flat angles P-C4'-P energy: -15.215
tors. eta vs tors. theta energy: -37.826
Dist. restrs. and SS energy: 1.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -510.273973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.273973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.479390 (E_RNA)
where:
Base-Base interactions energy: -379.438
where: short stacking energy: -142.995
Base-Backbone interact. energy: -0.736
local terms energy: -136.305335
where:
bonds (distance) C4'-P energy: -21.491
bonds (distance) P-C4' energy: -26.518
flat angles C4'-P-C4' energy: -32.862
flat angles P-C4'-P energy: -17.317
tors. eta vs tors. theta energy: -38.117
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: 7, replica: 6
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -514.307084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.307084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.512489 (E_RNA)
where:
Base-Base interactions energy: -380.058
where: short stacking energy: -144.183
Base-Backbone interact. energy: 0.137
local terms energy: -137.591234
where:
bonds (distance) C4'-P energy: -24.228
bonds (distance) P-C4' energy: -25.924
flat angles C4'-P-C4' energy: -27.794
flat angles P-C4'-P energy: -22.078
tors. eta vs tors. theta energy: -37.568
Dist. restrs. and SS energy: 3.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -471.659669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.659669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.259658 (E_RNA)
where:
Base-Base interactions energy: -356.016
where: short stacking energy: -134.875
Base-Backbone interact. energy: -0.403
local terms energy: -121.840868
where:
bonds (distance) C4'-P energy: -22.706
bonds (distance) P-C4' energy: -23.345
flat angles C4'-P-C4' energy: -27.275
flat angles P-C4'-P energy: -11.431
tors. eta vs tors. theta energy: -37.085
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: 9
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -483.080835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.080835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.989376 (E_RNA)
where:
Base-Base interactions energy: -363.654
where: short stacking energy: -140.107
Base-Backbone interact. energy: 0.053
local terms energy: -130.388110
where:
bonds (distance) C4'-P energy: -22.266
bonds (distance) P-C4' energy: -21.874
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -20.022
tors. eta vs tors. theta energy: -35.803
Dist. restrs. and SS energy: 10.909 (S_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: -393.146223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.146223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.799031 (E_RNA)
where:
Base-Base interactions energy: -286.967
where: short stacking energy: -109.752
Base-Backbone interact. energy: -1.260
local terms energy: -115.571758
where:
bonds (distance) C4'-P energy: -23.591
bonds (distance) P-C4' energy: -22.837
flat angles C4'-P-C4' energy: -23.394
flat angles P-C4'-P energy: -19.205
tors. eta vs tors. theta energy: -26.544
Dist. restrs. and SS energy: 10.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -636.098324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.098324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.440523 (E_RNA)
where:
Base-Base interactions energy: -466.953
where: short stacking energy: -181.094
Base-Backbone interact. energy: -0.002
local terms energy: -169.486008
where:
bonds (distance) C4'-P energy: -30.873
bonds (distance) P-C4' energy: -23.213
flat angles C4'-P-C4' energy: -35.897
flat angles P-C4'-P energy: -26.849
tors. eta vs tors. theta energy: -52.654
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -570.267361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.267361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.757912 (E_RNA)
where:
Base-Base interactions energy: -422.674
where: short stacking energy: -153.590
Base-Backbone interact. energy: -0.896
local terms energy: -147.188051
where:
bonds (distance) C4'-P energy: -31.561
bonds (distance) P-C4' energy: -26.264
flat angles C4'-P-C4' energy: -23.682
flat angles P-C4'-P energy: -23.510
tors. eta vs tors. theta energy: -42.171
Dist. restrs. and SS energy: 0.491 (S_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: 30
Temperature: 1.000000
Total energy: -569.426732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.426732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.044292 (E_RNA)
where:
Base-Base interactions energy: -428.306
where: short stacking energy: -161.254
Base-Backbone interact. energy: -0.605
local terms energy: -142.133370
where:
bonds (distance) C4'-P energy: -16.677
bonds (distance) P-C4' energy: -29.359
flat angles C4'-P-C4' energy: -33.792
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -39.694
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -529.072157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.072157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.949466 (E_RNA)
where:
Base-Base interactions energy: -384.339
where: short stacking energy: -148.387
Base-Backbone interact. energy: -1.097
local terms energy: -149.312438
where:
bonds (distance) C4'-P energy: -29.328
bonds (distance) P-C4' energy: -25.038
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -22.952
tors. eta vs tors. theta energy: -38.998
Dist. restrs. and SS energy: 4.877 (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: 5
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -545.859672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.859672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.373232 (E_RNA)
where:
Base-Base interactions energy: -394.111
where: short stacking energy: -144.727
Base-Backbone interact. energy: -0.972
local terms energy: -157.289916
where:
bonds (distance) C4'-P energy: -30.057
bonds (distance) P-C4' energy: -33.193
flat angles C4'-P-C4' energy: -27.497
flat angles P-C4'-P energy: -27.714
tors. eta vs tors. theta energy: -38.829
Dist. restrs. and SS energy: 6.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -537.965658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.965658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.958492 (E_RNA)
where:
Base-Base interactions energy: -383.533
where: short stacking energy: -139.347
Base-Backbone interact. energy: -0.158
local terms energy: -155.266653
where:
bonds (distance) C4'-P energy: -28.741
bonds (distance) P-C4' energy: -32.852
flat angles C4'-P-C4' energy: -28.579
flat angles P-C4'-P energy: -23.470
tors. eta vs tors. theta energy: -41.625
Dist. restrs. and SS energy: 0.993 (S_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: 30
Temperature: 1.200000
Total energy: -528.044756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.044756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.242356 (E_RNA)
where:
Base-Base interactions energy: -399.894
where: short stacking energy: -148.956
Base-Backbone interact. energy: -0.055
local terms energy: -133.293557
where:
bonds (distance) C4'-P energy: -22.186
bonds (distance) P-C4' energy: -22.223
flat angles C4'-P-C4' energy: -28.058
flat angles P-C4'-P energy: -17.653
tors. eta vs tors. theta energy: -43.173
Dist. restrs. and SS energy: 5.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -470.042927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.042927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.338732 (E_RNA)
where:
Base-Base interactions energy: -355.042
where: short stacking energy: -139.870
Base-Backbone interact. energy: 2.972
local terms energy: -127.268909
where:
bonds (distance) C4'-P energy: -23.101
bonds (distance) P-C4' energy: -22.911
flat angles C4'-P-C4' energy: -29.366
flat angles P-C4'-P energy: -16.684
tors. eta vs tors. theta energy: -35.207
Dist. restrs. and SS energy: 9.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -483.133903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.133903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.688817 (E_RNA)
where:
Base-Base interactions energy: -363.395
where: short stacking energy: -142.306
Base-Backbone interact. energy: 1.732
local terms energy: -130.026047
where:
bonds (distance) C4'-P energy: -29.773
bonds (distance) P-C4' energy: -25.776
flat angles C4'-P-C4' energy: -23.271
flat angles P-C4'-P energy: -11.296
tors. eta vs tors. theta energy: -39.910
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: 10, replica: 10
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -413.772462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.772462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.577923 (E_RNA)
where:
Base-Base interactions energy: -301.500
where: short stacking energy: -109.866
Base-Backbone interact. energy: -0.328
local terms energy: -116.749667
where:
bonds (distance) C4'-P energy: -18.866
bonds (distance) P-C4' energy: -26.819
flat angles C4'-P-C4' energy: -22.426
flat angles P-C4'-P energy: -18.944
tors. eta vs tors. theta energy: -29.695
Dist. restrs. and SS energy: 4.805 (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: 8
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -634.924264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.924264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.179409 (E_RNA)
where:
Base-Base interactions energy: -460.456
where: short stacking energy: -177.509
Base-Backbone interact. energy: -0.002
local terms energy: -174.721294
where:
bonds (distance) C4'-P energy: -29.941
bonds (distance) P-C4' energy: -28.817
flat angles C4'-P-C4' energy: -38.851
flat angles P-C4'-P energy: -26.426
tors. eta vs tors. theta energy: -50.686
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -574.593286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.593286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.104132 (E_RNA)
where:
Base-Base interactions energy: -424.446
where: short stacking energy: -152.293
Base-Backbone interact. energy: -0.088
local terms energy: -151.570439
where:
bonds (distance) C4'-P energy: -29.444
bonds (distance) P-C4' energy: -29.403
flat angles C4'-P-C4' energy: -29.488
flat angles P-C4'-P energy: -22.369
tors. eta vs tors. theta energy: -40.867
Dist. restrs. and SS energy: 1.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -584.898094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.898094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.350398 (E_RNA)
where:
Base-Base interactions energy: -426.669
where: short stacking energy: -155.511
Base-Backbone interact. energy: 0.692
local terms energy: -159.373410
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -32.922
flat angles C4'-P-C4' energy: -34.709
flat angles P-C4'-P energy: -19.917
tors. eta vs tors. theta energy: -42.038
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -537.413880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.413880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.234612 (E_RNA)
where:
Base-Base interactions energy: -406.043
where: short stacking energy: -150.278
Base-Backbone interact. energy: -1.609
local terms energy: -135.582274
where:
bonds (distance) C4'-P energy: -31.797
bonds (distance) P-C4' energy: -16.758
flat angles C4'-P-C4' energy: -31.671
flat angles P-C4'-P energy: -14.663
tors. eta vs tors. theta energy: -40.694
Dist. restrs. and SS energy: 5.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -533.531302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.531302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.755712 (E_RNA)
where:
Base-Base interactions energy: -385.238
where: short stacking energy: -146.974
Base-Backbone interact. energy: -0.752
local terms energy: -152.053563
where:
bonds (distance) C4'-P energy: -30.703
bonds (distance) P-C4' energy: -30.389
flat angles C4'-P-C4' energy: -25.540
flat angles P-C4'-P energy: -22.780
tors. eta vs tors. theta energy: -42.642
Dist. restrs. and SS energy: 4.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -529.439933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.439933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.061585 (E_RNA)
where:
Base-Base interactions energy: -403.827
where: short stacking energy: -140.992
Base-Backbone interact. energy: -0.036
local terms energy: -127.199266
where:
bonds (distance) C4'-P energy: -17.801
bonds (distance) P-C4' energy: -24.016
flat angles C4'-P-C4' energy: -25.773
flat angles P-C4'-P energy: -23.243
tors. eta vs tors. theta energy: -36.366
Dist. restrs. and SS energy: 1.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -543.979959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.979959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.927308 (E_RNA)
where:
Base-Base interactions energy: -403.515
where: short stacking energy: -146.594
Base-Backbone interact. energy: -0.073
local terms energy: -141.339028
where:
bonds (distance) C4'-P energy: -18.560
bonds (distance) P-C4' energy: -27.567
flat angles C4'-P-C4' energy: -33.349
flat angles P-C4'-P energy: -20.908
tors. eta vs tors. theta energy: -40.954
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -495.751922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.751922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.696394 (E_RNA)
where:
Base-Base interactions energy: -375.921
where: short stacking energy: -136.683
Base-Backbone interact. energy: -1.081
local terms energy: -122.695034
where:
bonds (distance) C4'-P energy: -23.316
bonds (distance) P-C4' energy: -24.565
flat angles C4'-P-C4' energy: -20.840
flat angles P-C4'-P energy: -13.639
tors. eta vs tors. theta energy: -40.336
Dist. restrs. and SS energy: 3.944 (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: 2
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -477.820274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.820274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.465510 (E_RNA)
where:
Base-Base interactions energy: -355.776
where: short stacking energy: -151.344
Base-Backbone interact. energy: -0.177
local terms energy: -132.511699
where:
bonds (distance) C4'-P energy: -22.648
bonds (distance) P-C4' energy: -24.107
flat angles C4'-P-C4' energy: -31.424
flat angles P-C4'-P energy: -17.175
tors. eta vs tors. theta energy: -37.158
Dist. restrs. and SS energy: 10.645 (S_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: -428.645872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.645872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.319399 (E_RNA)
where:
Base-Base interactions energy: -321.407
where: short stacking energy: -124.742
Base-Backbone interact. energy: 1.491
local terms energy: -116.402926
where:
bonds (distance) C4'-P energy: -30.516
bonds (distance) P-C4' energy: -20.002
flat angles C4'-P-C4' energy: -28.109
flat angles P-C4'-P energy: -13.138
tors. eta vs tors. theta energy: -24.638
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: 1, replica: 8
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -639.798119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.798119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.101656 (E_RNA)
where:
Base-Base interactions energy: -464.646
where: short stacking energy: -175.308
Base-Backbone interact. energy: -0.005
local terms energy: -175.450248
where:
bonds (distance) C4'-P energy: -31.468
bonds (distance) P-C4' energy: -34.011
flat angles C4'-P-C4' energy: -33.897
flat angles P-C4'-P energy: -25.185
tors. eta vs tors. theta energy: -50.890
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -562.491558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.491558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.413059 (E_RNA)
where:
Base-Base interactions energy: -411.980
where: short stacking energy: -146.885
Base-Backbone interact. energy: 1.677
local terms energy: -155.110062
where:
bonds (distance) C4'-P energy: -29.693
bonds (distance) P-C4' energy: -28.686
flat angles C4'-P-C4' energy: -31.928
flat angles P-C4'-P energy: -26.532
tors. eta vs tors. theta energy: -38.271
Dist. restrs. and SS energy: 2.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -584.187398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.187398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.557189 (E_RNA)
where:
Base-Base interactions energy: -424.379
where: short stacking energy: -159.136
Base-Backbone interact. energy: -0.180
local terms energy: -159.998345
where:
bonds (distance) C4'-P energy: -23.826
bonds (distance) P-C4' energy: -31.805
flat angles C4'-P-C4' energy: -34.528
flat angles P-C4'-P energy: -23.567
tors. eta vs tors. theta energy: -46.272
Dist. restrs. and SS energy: 0.370 (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: 32
Temperature: 1.050000
Total energy: -543.790772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.790772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.115725 (E_RNA)
where:
Base-Base interactions energy: -396.926
where: short stacking energy: -153.286
Base-Backbone interact. energy: -0.522
local terms energy: -152.667423
where:
bonds (distance) C4'-P energy: -23.652
bonds (distance) P-C4' energy: -32.133
flat angles C4'-P-C4' energy: -31.511
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -41.543
Dist. restrs. and SS energy: 6.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -536.162500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.162500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.334854 (E_RNA)
where:
Base-Base interactions energy: -399.810
where: short stacking energy: -151.889
Base-Backbone interact. energy: -0.004
local terms energy: -137.521166
where:
bonds (distance) C4'-P energy: -24.006
bonds (distance) P-C4' energy: -28.827
flat angles C4'-P-C4' energy: -31.637
flat angles P-C4'-P energy: -14.111
tors. eta vs tors. theta energy: -38.940
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -513.595903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.595903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.580281 (E_RNA)
where:
Base-Base interactions energy: -387.858
where: short stacking energy: -142.351
Base-Backbone interact. energy: 0.919
local terms energy: -133.641221
where:
bonds (distance) C4'-P energy: -22.224
bonds (distance) P-C4' energy: -33.269
flat angles C4'-P-C4' energy: -23.622
flat angles P-C4'-P energy: -15.350
tors. eta vs tors. theta energy: -39.177
Dist. restrs. and SS energy: 6.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -540.197058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.197058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.993283 (E_RNA)
where:
Base-Base interactions energy: -399.955
where: short stacking energy: -144.507
Base-Backbone interact. energy: -0.459
local terms energy: -140.674413
where:
bonds (distance) C4'-P energy: -25.792
bonds (distance) P-C4' energy: -27.759
flat angles C4'-P-C4' energy: -27.135
flat angles P-C4'-P energy: -19.795
tors. eta vs tors. theta energy: -40.193
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -504.585902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.585902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.704488 (E_RNA)
where:
Base-Base interactions energy: -365.146
where: short stacking energy: -134.007
Base-Backbone interact. energy: -1.600
local terms energy: -142.958685
where:
bonds (distance) C4'-P energy: -30.178
bonds (distance) P-C4' energy: -26.554
flat angles C4'-P-C4' energy: -26.884
flat angles P-C4'-P energy: -18.514
tors. eta vs tors. theta energy: -40.830
Dist. restrs. and SS energy: 5.119 (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: 10
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -438.837639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.837639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.804596 (E_RNA)
where:
Base-Base interactions energy: -329.362
where: short stacking energy: -123.865
Base-Backbone interact. energy: -1.776
local terms energy: -113.666541
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -21.117
flat angles C4'-P-C4' energy: -23.702
flat angles P-C4'-P energy: -14.719
tors. eta vs tors. theta energy: -27.687
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: 10, replica: 2
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -442.628194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.628194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.017071 (E_RNA)
where:
Base-Base interactions energy: -341.226
where: short stacking energy: -116.384
Base-Backbone interact. energy: 0.294
local terms energy: -104.085168
where:
bonds (distance) C4'-P energy: -12.580
bonds (distance) P-C4' energy: -25.266
flat angles C4'-P-C4' energy: -24.122
flat angles P-C4'-P energy: -12.284
tors. eta vs tors. theta energy: -29.833
Dist. restrs. and SS energy: 2.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -639.112859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.112859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.247487 (E_RNA)
where:
Base-Base interactions energy: -470.609
where: short stacking energy: -178.923
Base-Backbone interact. energy: -0.002
local terms energy: -168.636483
where:
bonds (distance) C4'-P energy: -25.828
bonds (distance) P-C4' energy: -31.302
flat angles C4'-P-C4' energy: -33.617
flat angles P-C4'-P energy: -24.659
tors. eta vs tors. theta energy: -53.230
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -590.433833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.433833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.600291 (E_RNA)
where:
Base-Base interactions energy: -435.699
where: short stacking energy: -161.979
Base-Backbone interact. energy: -0.786
local terms energy: -154.115384
where:
bonds (distance) C4'-P energy: -26.786
bonds (distance) P-C4' energy: -28.677
flat angles C4'-P-C4' energy: -26.694
flat angles P-C4'-P energy: -27.788
tors. eta vs tors. theta energy: -44.170
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -567.866593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.866593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.532258 (E_RNA)
where:
Base-Base interactions energy: -423.102
where: short stacking energy: -156.427
Base-Backbone interact. energy: -1.024
local terms energy: -146.406136
where:
bonds (distance) C4'-P energy: -30.266
bonds (distance) P-C4' energy: -27.270
flat angles C4'-P-C4' energy: -29.551
flat angles P-C4'-P energy: -19.384
tors. eta vs tors. theta energy: -39.935
Dist. restrs. and SS energy: 2.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -546.541490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.541490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.879741 (E_RNA)
where:
Base-Base interactions energy: -406.643
where: short stacking energy: -152.935
Base-Backbone interact. energy: 3.017
local terms energy: -144.254059
where:
bonds (distance) C4'-P energy: -26.131
bonds (distance) P-C4' energy: -25.014
flat angles C4'-P-C4' energy: -32.395
flat angles P-C4'-P energy: -18.578
tors. eta vs tors. theta energy: -42.136
Dist. restrs. and SS energy: 1.338 (S_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: 33
Temperature: 1.100000
Total energy: -535.791049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.791049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.588524 (E_RNA)
where:
Base-Base interactions energy: -396.126
where: short stacking energy: -146.879
Base-Backbone interact. energy: -0.316
local terms energy: -142.145977
where:
bonds (distance) C4'-P energy: -27.180
bonds (distance) P-C4' energy: -25.400
flat angles C4'-P-C4' energy: -31.400
flat angles P-C4'-P energy: -21.344
tors. eta vs tors. theta energy: -36.822
Dist. restrs. and SS energy: 2.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -532.465881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.465881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.775400 (E_RNA)
where:
Base-Base interactions energy: -395.722
where: short stacking energy: -144.773
Base-Backbone interact. energy: -1.542
local terms energy: -139.329115
where:
bonds (distance) C4'-P energy: -22.792
bonds (distance) P-C4' energy: -25.882
flat angles C4'-P-C4' energy: -29.384
flat angles P-C4'-P energy: -22.271
tors. eta vs tors. theta energy: -39.001
Dist. restrs. and SS energy: 3.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -526.669956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.669956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.199418 (E_RNA)
where:
Base-Base interactions energy: -380.683
where: short stacking energy: -145.709
Base-Backbone interact. energy: -0.603
local terms energy: -149.927487
where:
bonds (distance) C4'-P energy: -22.011
bonds (distance) P-C4' energy: -28.554
flat angles C4'-P-C4' energy: -29.758
flat angles P-C4'-P energy: -24.736
tors. eta vs tors. theta energy: -44.869
Dist. restrs. and SS energy: 4.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -488.228447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.228447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.637264 (E_RNA)
where:
Base-Base interactions energy: -372.783
where: short stacking energy: -136.045
Base-Backbone interact. energy: -2.218
local terms energy: -122.636495
where:
bonds (distance) C4'-P energy: -24.368
bonds (distance) P-C4' energy: -16.574
flat angles C4'-P-C4' energy: -22.044
flat angles P-C4'-P energy: -21.786
tors. eta vs tors. theta energy: -37.863
Dist. restrs. and SS energy: 9.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -456.023936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.023936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.487564 (E_RNA)
where:
Base-Base interactions energy: -344.135
where: short stacking energy: -127.798
Base-Backbone interact. energy: -1.859
local terms energy: -113.493707
where:
bonds (distance) C4'-P energy: -27.631
bonds (distance) P-C4' energy: -19.812
flat angles C4'-P-C4' energy: -20.412
flat angles P-C4'-P energy: -15.924
tors. eta vs tors. theta energy: -29.714
Dist. restrs. and SS energy: 3.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -475.632641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.632641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.838800 (E_RNA)
where:
Base-Base interactions energy: -359.410
where: short stacking energy: -136.140
Base-Backbone interact. energy: -0.035
local terms energy: -123.394253
where:
bonds (distance) C4'-P energy: -22.557
bonds (distance) P-C4' energy: -26.952
flat angles C4'-P-C4' energy: -23.413
flat angles P-C4'-P energy: -12.228
tors. eta vs tors. theta energy: -38.244
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: 1, replica: 4
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -596.805216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.805216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.249622 (E_RNA)
where:
Base-Base interactions energy: -448.480
where: short stacking energy: -161.161
Base-Backbone interact. energy: -0.902
local terms energy: -147.867733
where:
bonds (distance) C4'-P energy: -24.833
bonds (distance) P-C4' energy: -28.749
flat angles C4'-P-C4' energy: -28.760
flat angles P-C4'-P energy: -21.953
tors. eta vs tors. theta energy: -43.572
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -630.482596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.482596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.854863 (E_RNA)
where:
Base-Base interactions energy: -469.845
where: short stacking energy: -181.631
Base-Backbone interact. energy: -0.279
local terms energy: -160.730254
where:
bonds (distance) C4'-P energy: -23.927
bonds (distance) P-C4' energy: -27.158
flat angles C4'-P-C4' energy: -33.486
flat angles P-C4'-P energy: -24.576
tors. eta vs tors. theta energy: -51.583
Dist. restrs. and SS energy: 0.372 (S_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: 34
Temperature: 1.000000
Total energy: -565.452266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.452266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.841051 (E_RNA)
where:
Base-Base interactions energy: -417.676
where: short stacking energy: -153.668
Base-Backbone interact. energy: -0.197
local terms energy: -148.968410
where:
bonds (distance) C4'-P energy: -27.487
bonds (distance) P-C4' energy: -27.895
flat angles C4'-P-C4' energy: -30.278
flat angles P-C4'-P energy: -23.043
tors. eta vs tors. theta energy: -40.265
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -539.869298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.869298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.574740 (E_RNA)
where:
Base-Base interactions energy: -405.211
where: short stacking energy: -149.779
Base-Backbone interact. energy: -0.050
local terms energy: -136.313726
where:
bonds (distance) C4'-P energy: -19.463
bonds (distance) P-C4' energy: -26.128
flat angles C4'-P-C4' energy: -35.616
flat angles P-C4'-P energy: -17.327
tors. eta vs tors. theta energy: -37.779
Dist. restrs. and SS energy: 1.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -536.244950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.244950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.254261 (E_RNA)
where:
Base-Base interactions energy: -393.158
where: short stacking energy: -150.592
Base-Backbone interact. energy: -1.990
local terms energy: -148.106881
where:
bonds (distance) C4'-P energy: -26.066
bonds (distance) P-C4' energy: -31.692
flat angles C4'-P-C4' energy: -32.590
flat angles P-C4'-P energy: -17.812
tors. eta vs tors. theta energy: -39.946
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: 6, replica: 7
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -530.955049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.955049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.871711 (E_RNA)
where:
Base-Base interactions energy: -390.247
where: short stacking energy: -144.031
Base-Backbone interact. energy: -0.049
local terms energy: -143.717543
where:
bonds (distance) C4'-P energy: -22.585
bonds (distance) P-C4' energy: -30.337
flat angles C4'-P-C4' energy: -28.719
flat angles P-C4'-P energy: -22.926
tors. eta vs tors. theta energy: -39.150
Dist. restrs. and SS energy: 1.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -505.416489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.416489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.914688 (E_RNA)
where:
Base-Base interactions energy: -375.494
where: short stacking energy: -140.961
Base-Backbone interact. energy: -0.444
local terms energy: -136.976479
where:
bonds (distance) C4'-P energy: -26.594
bonds (distance) P-C4' energy: -27.601
flat angles C4'-P-C4' energy: -24.027
flat angles P-C4'-P energy: -20.795
tors. eta vs tors. theta energy: -37.960
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: 8, replica: 9
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -489.127299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.127299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.028965 (E_RNA)
where:
Base-Base interactions energy: -367.055
where: short stacking energy: -136.020
Base-Backbone interact. energy: -0.131
local terms energy: -125.843341
where:
bonds (distance) C4'-P energy: -20.344
bonds (distance) P-C4' energy: -26.157
flat angles C4'-P-C4' energy: -25.974
flat angles P-C4'-P energy: -16.652
tors. eta vs tors. theta energy: -36.717
Dist. restrs. and SS energy: 3.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -452.640919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.640919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.480707 (E_RNA)
where:
Base-Base interactions energy: -331.989
where: short stacking energy: -125.610
Base-Backbone interact. energy: -0.841
local terms energy: -127.649842
where:
bonds (distance) C4'-P energy: -28.819
bonds (distance) P-C4' energy: -21.015
flat angles C4'-P-C4' energy: -27.531
flat angles P-C4'-P energy: -21.940
tors. eta vs tors. theta energy: -28.344
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: 10, replica: 2
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -470.409453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.409453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.329464 (E_RNA)
where:
Base-Base interactions energy: -356.662
where: short stacking energy: -133.510
Base-Backbone interact. energy: -0.003
local terms energy: -122.664207
where:
bonds (distance) C4'-P energy: -15.460
bonds (distance) P-C4' energy: -17.060
flat angles C4'-P-C4' energy: -31.783
flat angles P-C4'-P energy: -18.873
tors. eta vs tors. theta energy: -39.488
Dist. restrs. and SS energy: 8.920 (S_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: -605.827061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.827061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.370910 (E_RNA)
where:
Base-Base interactions energy: -440.363
where: short stacking energy: -160.704
Base-Backbone interact. energy: -0.007
local terms energy: -166.338239
where:
bonds (distance) C4'-P energy: -28.557
bonds (distance) P-C4' energy: -32.203
flat angles C4'-P-C4' energy: -36.294
flat angles P-C4'-P energy: -22.331
tors. eta vs tors. theta energy: -46.953
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -638.068585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.068585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.347454 (E_RNA)
where:
Base-Base interactions energy: -464.688
where: short stacking energy: -176.748
Base-Backbone interact. energy: -0.156
local terms energy: -173.502653
where:
bonds (distance) C4'-P energy: -29.604
bonds (distance) P-C4' energy: -30.377
flat angles C4'-P-C4' energy: -37.123
flat angles P-C4'-P energy: -23.206
tors. eta vs tors. theta energy: -53.192
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -561.868394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.868394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.217345 (E_RNA)
where:
Base-Base interactions energy: -416.698
where: short stacking energy: -153.062
Base-Backbone interact. energy: 0.299
local terms energy: -146.818382
where:
bonds (distance) C4'-P energy: -21.430
bonds (distance) P-C4' energy: -29.661
flat angles C4'-P-C4' energy: -27.734
flat angles P-C4'-P energy: -26.588
tors. eta vs tors. theta energy: -41.406
Dist. restrs. and SS energy: 1.349 (S_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: 35
Temperature: 1.050000
Total energy: -542.029309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.029309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.734712 (E_RNA)
where:
Base-Base interactions energy: -399.285
where: short stacking energy: -145.387
Base-Backbone interact. energy: -1.533
local terms energy: -145.916651
where:
bonds (distance) C4'-P energy: -24.272
bonds (distance) P-C4' energy: -29.204
flat angles C4'-P-C4' energy: -28.233
flat angles P-C4'-P energy: -21.280
tors. eta vs tors. theta energy: -42.927
Dist. restrs. and SS energy: 4.705 (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: 6
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -541.230287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.230287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.445189 (E_RNA)
where:
Base-Base interactions energy: -402.192
where: short stacking energy: -153.501
Base-Backbone interact. energy: -0.599
local terms energy: -139.654825
where:
bonds (distance) C4'-P energy: -31.220
bonds (distance) P-C4' energy: -28.981
flat angles C4'-P-C4' energy: -27.203
flat angles P-C4'-P energy: -13.335
tors. eta vs tors. theta energy: -38.915
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -544.590246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.590246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.730859 (E_RNA)
where:
Base-Base interactions energy: -403.027
where: short stacking energy: -147.508
Base-Backbone interact. energy: -0.435
local terms energy: -142.268713
where:
bonds (distance) C4'-P energy: -25.817
bonds (distance) P-C4' energy: -25.782
flat angles C4'-P-C4' energy: -31.631
flat angles P-C4'-P energy: -18.440
tors. eta vs tors. theta energy: -40.598
Dist. restrs. and SS energy: 1.141 (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: 1
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -501.811281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.811281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.144993 (E_RNA)
where:
Base-Base interactions energy: -371.934
where: short stacking energy: -129.887
Base-Backbone interact. energy: -0.197
local terms energy: -137.014677
where:
bonds (distance) C4'-P energy: -33.023
bonds (distance) P-C4' energy: -21.049
flat angles C4'-P-C4' energy: -26.308
flat angles P-C4'-P energy: -16.496
tors. eta vs tors. theta energy: -40.138
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: 8, replica: 10
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -478.978140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.978140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.194410 (E_RNA)
where:
Base-Base interactions energy: -357.866
where: short stacking energy: -129.218
Base-Backbone interact. energy: -0.409
local terms energy: -127.919904
where:
bonds (distance) C4'-P energy: -20.411
bonds (distance) P-C4' energy: -27.135
flat angles C4'-P-C4' energy: -28.808
flat angles P-C4'-P energy: -20.368
tors. eta vs tors. theta energy: -31.197
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: 9, replica: 9
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -485.352805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.352805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.229512 (E_RNA)
where:
Base-Base interactions energy: -369.995
where: short stacking energy: -145.635
Base-Backbone interact. energy: -1.310
local terms energy: -122.924763
where:
bonds (distance) C4'-P energy: -23.960
bonds (distance) P-C4' energy: -26.250
flat angles C4'-P-C4' energy: -24.001
flat angles P-C4'-P energy: -11.231
tors. eta vs tors. theta energy: -37.484
Dist. restrs. and SS energy: 8.877 (S_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: 35
Temperature: 1.350000
Total energy: -488.708196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.708196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.068270 (E_RNA)
where:
Base-Base interactions energy: -369.349
where: short stacking energy: -142.217
Base-Backbone interact. energy: 2.231
local terms energy: -123.950687
where:
bonds (distance) C4'-P energy: -18.349
bonds (distance) P-C4' energy: -19.297
flat angles C4'-P-C4' energy: -25.532
flat angles P-C4'-P energy: -16.275
tors. eta vs tors. theta energy: -44.497
Dist. restrs. and SS energy: 2.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -635.162849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.162849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.279496 (E_RNA)
where:
Base-Base interactions energy: -463.016
where: short stacking energy: -178.621
Base-Backbone interact. energy: -0.002
local terms energy: -172.262017
where:
bonds (distance) C4'-P energy: -25.929
bonds (distance) P-C4' energy: -33.669
flat angles C4'-P-C4' energy: -33.932
flat angles P-C4'-P energy: -26.160
tors. eta vs tors. theta energy: -52.572
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -599.281114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.281114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.385131 (E_RNA)
where:
Base-Base interactions energy: -443.424
where: short stacking energy: -163.123
Base-Backbone interact. energy: -0.211
local terms energy: -155.749621
where:
bonds (distance) C4'-P energy: -27.392
bonds (distance) P-C4' energy: -28.610
flat angles C4'-P-C4' energy: -31.468
flat angles P-C4'-P energy: -21.814
tors. eta vs tors. theta energy: -46.464
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -555.832868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.832868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.764120 (E_RNA)
where:
Base-Base interactions energy: -410.029
where: short stacking energy: -152.608
Base-Backbone interact. energy: -0.228
local terms energy: -146.506498
where:
bonds (distance) C4'-P energy: -26.159
bonds (distance) P-C4' energy: -28.321
flat angles C4'-P-C4' energy: -31.018
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -37.454
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -553.930104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.930104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.700160 (E_RNA)
where:
Base-Base interactions energy: -404.331
where: short stacking energy: -151.208
Base-Backbone interact. energy: 2.097
local terms energy: -155.466185
where:
bonds (distance) C4'-P energy: -25.167
bonds (distance) P-C4' energy: -31.945
flat angles C4'-P-C4' energy: -30.597
flat angles P-C4'-P energy: -23.872
tors. eta vs tors. theta energy: -43.885
Dist. restrs. and SS energy: 3.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -557.732739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.732739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.976108 (E_RNA)
where:
Base-Base interactions energy: -414.219
where: short stacking energy: -146.565
Base-Backbone interact. energy: 1.815
local terms energy: -145.571819
where:
bonds (distance) C4'-P energy: -27.139
bonds (distance) P-C4' energy: -23.877
flat angles C4'-P-C4' energy: -29.525
flat angles P-C4'-P energy: -24.095
tors. eta vs tors. theta energy: -40.936
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -533.222485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.222485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.438350 (E_RNA)
where:
Base-Base interactions energy: -388.341
where: short stacking energy: -150.939
Base-Backbone interact. energy: -0.063
local terms energy: -148.033841
where:
bonds (distance) C4'-P energy: -29.546
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -34.086
flat angles P-C4'-P energy: -16.662
tors. eta vs tors. theta energy: -39.914
Dist. restrs. and SS energy: 3.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -500.946595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.946595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.585992 (E_RNA)
where:
Base-Base interactions energy: -378.265
where: short stacking energy: -142.664
Base-Backbone interact. energy: 1.269
local terms energy: -128.589843
where:
bonds (distance) C4'-P energy: -20.823
bonds (distance) P-C4' energy: -26.024
flat angles C4'-P-C4' energy: -21.133
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -39.444
Dist. restrs. and SS energy: 4.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -483.441968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.441968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.211303 (E_RNA)
where:
Base-Base interactions energy: -361.581
where: short stacking energy: -138.400
Base-Backbone interact. energy: 0.821
local terms energy: -125.450840
where:
bonds (distance) C4'-P energy: -20.190
bonds (distance) P-C4' energy: -25.319
flat angles C4'-P-C4' energy: -27.763
flat angles P-C4'-P energy: -24.824
tors. eta vs tors. theta energy: -27.356
Dist. restrs. and SS energy: 2.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -537.720704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.720704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.728176 (E_RNA)
where:
Base-Base interactions energy: -391.657
where: short stacking energy: -142.935
Base-Backbone interact. energy: -0.171
local terms energy: -149.900272
where:
bonds (distance) C4'-P energy: -18.842
bonds (distance) P-C4' energy: -28.175
flat angles C4'-P-C4' energy: -36.395
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -43.958
Dist. restrs. and SS energy: 4.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -471.137786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.137786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.839390 (E_RNA)
where:
Base-Base interactions energy: -357.398
where: short stacking energy: -132.310
Base-Backbone interact. energy: -1.441
local terms energy: -120.000675
where:
bonds (distance) C4'-P energy: -20.660
bonds (distance) P-C4' energy: -24.489
flat angles C4'-P-C4' energy: -24.313
flat angles P-C4'-P energy: -14.821
tors. eta vs tors. theta energy: -35.718
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: 8
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -638.896486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.896486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.971834 (E_RNA)
where:
Base-Base interactions energy: -468.762
where: short stacking energy: -177.080
Base-Backbone interact. energy: -0.241
local terms energy: -169.968992
where:
bonds (distance) C4'-P energy: -30.133
bonds (distance) P-C4' energy: -29.627
flat angles C4'-P-C4' energy: -34.069
flat angles P-C4'-P energy: -24.757
tors. eta vs tors. theta energy: -51.383
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -606.559308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.559308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.792896 (E_RNA)
where:
Base-Base interactions energy: -459.894
where: short stacking energy: -171.030
Base-Backbone interact. energy: -0.010
local terms energy: -146.888823
where:
bonds (distance) C4'-P energy: -19.630
bonds (distance) P-C4' energy: -22.895
flat angles C4'-P-C4' energy: -31.460
flat angles P-C4'-P energy: -25.629
tors. eta vs tors. theta energy: -47.276
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -569.405385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.405385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.322665 (E_RNA)
where:
Base-Base interactions energy: -415.055
where: short stacking energy: -148.278
Base-Backbone interact. energy: 2.713
local terms energy: -157.980922
where:
bonds (distance) C4'-P energy: -28.269
bonds (distance) P-C4' energy: -31.797
flat angles C4'-P-C4' energy: -33.078
flat angles P-C4'-P energy: -24.661
tors. eta vs tors. theta energy: -40.175
Dist. restrs. and SS energy: 0.917 (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: 5
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -554.453163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.453163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.386314 (E_RNA)
where:
Base-Base interactions energy: -405.878
where: short stacking energy: -155.965
Base-Backbone interact. energy: -1.687
local terms energy: -150.821686
where:
bonds (distance) C4'-P energy: -28.322
bonds (distance) P-C4' energy: -26.416
flat angles C4'-P-C4' energy: -28.693
flat angles P-C4'-P energy: -26.057
tors. eta vs tors. theta energy: -41.333
Dist. restrs. and SS energy: 3.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -563.612755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.612755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.909384 (E_RNA)
where:
Base-Base interactions energy: -410.747
where: short stacking energy: -154.663
Base-Backbone interact. energy: -0.395
local terms energy: -152.767790
where:
bonds (distance) C4'-P energy: -27.837
bonds (distance) P-C4' energy: -30.016
flat angles C4'-P-C4' energy: -30.830
flat angles P-C4'-P energy: -22.995
tors. eta vs tors. theta energy: -41.089
Dist. restrs. and SS energy: 0.297 (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: 6
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -529.538809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.538809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.207987 (E_RNA)
where:
Base-Base interactions energy: -401.203
where: short stacking energy: -148.370
Base-Backbone interact. energy: -0.020
local terms energy: -129.985513
where:
bonds (distance) C4'-P energy: -26.752
bonds (distance) P-C4' energy: -22.527
flat angles C4'-P-C4' energy: -31.413
flat angles P-C4'-P energy: -10.927
tors. eta vs tors. theta energy: -38.366
Dist. restrs. and SS energy: 1.669 (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: 1
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -516.986619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.986619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.821578 (E_RNA)
where:
Base-Base interactions energy: -378.939
where: short stacking energy: -146.644
Base-Backbone interact. energy: -1.101
local terms energy: -142.781582
where:
bonds (distance) C4'-P energy: -27.329
bonds (distance) P-C4' energy: -30.983
flat angles C4'-P-C4' energy: -25.231
flat angles P-C4'-P energy: -18.702
tors. eta vs tors. theta energy: -40.536
Dist. restrs. and SS energy: 5.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -576.641516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.641516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.895337 (E_RNA)
where:
Base-Base interactions energy: -429.541
where: short stacking energy: -159.192
Base-Backbone interact. energy: -0.069
local terms energy: -147.285688
where:
bonds (distance) C4'-P energy: -15.397
bonds (distance) P-C4' energy: -29.151
flat angles C4'-P-C4' energy: -30.427
flat angles P-C4'-P energy: -24.038
tors. eta vs tors. theta energy: -48.273
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -463.109829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.109829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.836008 (E_RNA)
where:
Base-Base interactions energy: -354.158
where: short stacking energy: -125.733
Base-Backbone interact. energy: 2.309
local terms energy: -115.987396
where:
bonds (distance) C4'-P energy: -24.620
bonds (distance) P-C4' energy: -22.464
flat angles C4'-P-C4' energy: -24.775
flat angles P-C4'-P energy: -17.241
tors. eta vs tors. theta energy: -26.888
Dist. restrs. and SS energy: 4.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -478.793868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.793868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.603471 (E_RNA)
where:
Base-Base interactions energy: -357.342
where: short stacking energy: -131.402
Base-Backbone interact. energy: -0.162
local terms energy: -133.099547
where:
bonds (distance) C4'-P energy: -29.583
bonds (distance) P-C4' energy: -20.102
flat angles C4'-P-C4' energy: -32.676
flat angles P-C4'-P energy: -16.051
tors. eta vs tors. theta energy: -34.688
Dist. restrs. and SS energy: 11.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -631.156561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.156561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.398654 (E_RNA)
where:
Base-Base interactions energy: -460.430
where: short stacking energy: -172.794
Base-Backbone interact. energy: -0.000
local terms energy: -170.968398
where:
bonds (distance) C4'-P energy: -24.815
bonds (distance) P-C4' energy: -31.325
flat angles C4'-P-C4' energy: -35.691
flat angles P-C4'-P energy: -29.697
tors. eta vs tors. theta energy: -49.440
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -598.620351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.620351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.983659 (E_RNA)
where:
Base-Base interactions energy: -446.218
where: short stacking energy: -169.227
Base-Backbone interact. energy: -0.002
local terms energy: -152.763001
where:
bonds (distance) C4'-P energy: -25.111
bonds (distance) P-C4' energy: -27.020
flat angles C4'-P-C4' energy: -34.010
flat angles P-C4'-P energy: -21.421
tors. eta vs tors. theta energy: -45.201
Dist. restrs. and SS energy: 0.363 (S_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: 38
Temperature: 1.000000
Total energy: -546.153127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.153127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.130584 (E_RNA)
where:
Base-Base interactions energy: -401.582
where: short stacking energy: -154.877
Base-Backbone interact. energy: -0.052
local terms energy: -150.497402
where:
bonds (distance) C4'-P energy: -25.314
bonds (distance) P-C4' energy: -31.062
flat angles C4'-P-C4' energy: -30.580
flat angles P-C4'-P energy: -21.801
tors. eta vs tors. theta energy: -41.740
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: 4, replica: 3
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -560.366912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.366912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.187056 (E_RNA)
where:
Base-Base interactions energy: -413.275
where: short stacking energy: -144.392
Base-Backbone interact. energy: 0.772
local terms energy: -148.683807
where:
bonds (distance) C4'-P energy: -25.002
bonds (distance) P-C4' energy: -30.471
flat angles C4'-P-C4' energy: -27.792
flat angles P-C4'-P energy: -26.854
tors. eta vs tors. theta energy: -38.565
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -540.593966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.593966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.031462 (E_RNA)
where:
Base-Base interactions energy: -406.796
where: short stacking energy: -142.910
Base-Backbone interact. energy: 0.290
local terms energy: -134.525847
where:
bonds (distance) C4'-P energy: -23.657
bonds (distance) P-C4' energy: -27.589
flat angles C4'-P-C4' energy: -27.131
flat angles P-C4'-P energy: -19.243
tors. eta vs tors. theta energy: -36.906
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -534.945895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.945895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.798548 (E_RNA)
where:
Base-Base interactions energy: -400.136
where: short stacking energy: -152.350
Base-Backbone interact. energy: 1.227
local terms energy: -142.889897
where:
bonds (distance) C4'-P energy: -28.869
bonds (distance) P-C4' energy: -23.864
flat angles C4'-P-C4' energy: -32.737
flat angles P-C4'-P energy: -17.308
tors. eta vs tors. theta energy: -40.112
Dist. restrs. and SS energy: 6.853 (S_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: 38
Temperature: 1.200000
Total energy: -588.780282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.780282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.279958 (E_RNA)
where:
Base-Base interactions energy: -432.489
where: short stacking energy: -165.185
Base-Backbone interact. energy: -0.000
local terms energy: -156.790481
where:
bonds (distance) C4'-P energy: -20.826
bonds (distance) P-C4' energy: -28.759
flat angles C4'-P-C4' energy: -29.485
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -53.532
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -516.087657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.087657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.737088 (E_RNA)
where:
Base-Base interactions energy: -374.116
where: short stacking energy: -146.568
Base-Backbone interact. energy: -0.648
local terms energy: -146.973555
where:
bonds (distance) C4'-P energy: -26.017
bonds (distance) P-C4' energy: -29.207
flat angles C4'-P-C4' energy: -28.613
flat angles P-C4'-P energy: -22.931
tors. eta vs tors. theta energy: -40.205
Dist. restrs. and SS energy: 5.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -489.872140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.872140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.212733 (E_RNA)
where:
Base-Base interactions energy: -376.532
where: short stacking energy: -141.055
Base-Backbone interact. energy: -1.768
local terms energy: -121.913064
where:
bonds (distance) C4'-P energy: -26.879
bonds (distance) P-C4' energy: -15.926
flat angles C4'-P-C4' energy: -26.961
flat angles P-C4'-P energy: -14.897
tors. eta vs tors. theta energy: -37.250
Dist. restrs. and SS energy: 10.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -459.271657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.271657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.396675 (E_RNA)
where:
Base-Base interactions energy: -349.857
where: short stacking energy: -113.888
Base-Backbone interact. energy: 2.277
local terms energy: -113.817100
where:
bonds (distance) C4'-P energy: -24.233
bonds (distance) P-C4' energy: -28.262
flat angles C4'-P-C4' energy: -16.867
flat angles P-C4'-P energy: -17.103
tors. eta vs tors. theta energy: -27.352
Dist. restrs. and SS energy: 2.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -637.675525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.675525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.798159 (E_RNA)
where:
Base-Base interactions energy: -472.634
where: short stacking energy: -178.675
Base-Backbone interact. energy: -0.001
local terms energy: -165.163381
where:
bonds (distance) C4'-P energy: -23.010
bonds (distance) P-C4' energy: -27.802
flat angles C4'-P-C4' energy: -35.003
flat angles P-C4'-P energy: -29.013
tors. eta vs tors. theta energy: -50.334
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -614.761723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.761723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.810140 (E_RNA)
where:
Base-Base interactions energy: -453.095
where: short stacking energy: -169.735
Base-Backbone interact. energy: -0.055
local terms energy: -161.660447
where:
bonds (distance) C4'-P energy: -28.177
bonds (distance) P-C4' energy: -25.606
flat angles C4'-P-C4' energy: -33.729
flat angles P-C4'-P energy: -27.545
tors. eta vs tors. theta energy: -46.603
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -544.367336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.367336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.470193 (E_RNA)
where:
Base-Base interactions energy: -403.929
where: short stacking energy: -155.295
Base-Backbone interact. energy: -0.409
local terms energy: -145.132375
where:
bonds (distance) C4'-P energy: -25.547
bonds (distance) P-C4' energy: -30.634
flat angles C4'-P-C4' energy: -29.017
flat angles P-C4'-P energy: -18.400
tors. eta vs tors. theta energy: -41.534
Dist. restrs. and SS energy: 5.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -547.777076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.777076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.763020 (E_RNA)
where:
Base-Base interactions energy: -402.984
where: short stacking energy: -154.257
Base-Backbone interact. energy: 1.244
local terms energy: -147.505249
where:
bonds (distance) C4'-P energy: -27.944
bonds (distance) P-C4' energy: -31.715
flat angles C4'-P-C4' energy: -28.593
flat angles P-C4'-P energy: -18.514
tors. eta vs tors. theta energy: -40.739
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -549.570585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.570585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.702606 (E_RNA)
where:
Base-Base interactions energy: -407.268
where: short stacking energy: -146.770
Base-Backbone interact. energy: 1.269
local terms energy: -144.703737
where:
bonds (distance) C4'-P energy: -28.054
bonds (distance) P-C4' energy: -31.200
flat angles C4'-P-C4' energy: -29.550
flat angles P-C4'-P energy: -18.438
tors. eta vs tors. theta energy: -37.462
Dist. restrs. and SS energy: 1.132 (S_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: 39
Temperature: 1.150000
Total energy: -611.343459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.343459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.573941 (E_RNA)
where:
Base-Base interactions energy: -450.150
where: short stacking energy: -173.254
Base-Backbone interact. energy: -0.004
local terms energy: -161.420282
where:
bonds (distance) C4'-P energy: -25.208
bonds (distance) P-C4' energy: -26.776
flat angles C4'-P-C4' energy: -31.842
flat angles P-C4'-P energy: -25.090
tors. eta vs tors. theta energy: -52.505
Dist. restrs. and SS energy: 0.230 (S_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: 39
Temperature: 1.200000
Total energy: -522.635947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.635947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.469014 (E_RNA)
where:
Base-Base interactions energy: -385.318
where: short stacking energy: -148.900
Base-Backbone interact. energy: -0.313
local terms energy: -141.837901
where:
bonds (distance) C4'-P energy: -24.610
bonds (distance) P-C4' energy: -32.996
flat angles C4'-P-C4' energy: -27.537
flat angles P-C4'-P energy: -13.685
tors. eta vs tors. theta energy: -43.010
Dist. restrs. and SS energy: 4.833 (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: 1
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -500.342945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.342945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.526547 (E_RNA)
where:
Base-Base interactions energy: -378.899
where: short stacking energy: -136.370
Base-Backbone interact. energy: 1.309
local terms energy: -130.936757
where:
bonds (distance) C4'-P energy: -18.871
bonds (distance) P-C4' energy: -18.228
flat angles C4'-P-C4' energy: -30.157
flat angles P-C4'-P energy: -20.772
tors. eta vs tors. theta energy: -42.909
Dist. restrs. and SS energy: 8.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -479.394436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.394436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.261514 (E_RNA)
where:
Base-Base interactions energy: -358.375
where: short stacking energy: -137.011
Base-Backbone interact. energy: 0.343
local terms energy: -127.228942
where:
bonds (distance) C4'-P energy: -23.803
bonds (distance) P-C4' energy: -27.064
flat angles C4'-P-C4' energy: -20.324
flat angles P-C4'-P energy: -18.048
tors. eta vs tors. theta energy: -37.990
Dist. restrs. and SS energy: 5.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -438.995405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.995405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.605365 (E_RNA)
where:
Base-Base interactions energy: -325.405
where: short stacking energy: -118.831
Base-Backbone interact. energy: -0.108
local terms energy: -118.092593
where:
bonds (distance) C4'-P energy: -20.984
bonds (distance) P-C4' energy: -25.011
flat angles C4'-P-C4' energy: -27.150
flat angles P-C4'-P energy: -13.749
tors. eta vs tors. theta energy: -31.199
Dist. restrs. and SS energy: 4.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -641.514012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.514012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.847635 (E_RNA)
where:
Base-Base interactions energy: -466.485
where: short stacking energy: -179.831
Base-Backbone interact. energy: -0.239
local terms energy: -175.123692
where:
bonds (distance) C4'-P energy: -26.044
bonds (distance) P-C4' energy: -33.446
flat angles C4'-P-C4' energy: -33.666
flat angles P-C4'-P energy: -31.179
tors. eta vs tors. theta energy: -50.789
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -616.276332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.276332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.431585 (E_RNA)
where:
Base-Base interactions energy: -459.235
where: short stacking energy: -172.543
Base-Backbone interact. energy: -0.580
local terms energy: -156.616912
where:
bonds (distance) C4'-P energy: -27.379
bonds (distance) P-C4' energy: -29.206
flat angles C4'-P-C4' energy: -33.075
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -44.711
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -546.479886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.479886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.998447 (E_RNA)
where:
Base-Base interactions energy: -405.732
where: short stacking energy: -151.886
Base-Backbone interact. energy: -1.438
local terms energy: -141.828899
where:
bonds (distance) C4'-P energy: -26.985
bonds (distance) P-C4' energy: -27.050
flat angles C4'-P-C4' energy: -26.780
flat angles P-C4'-P energy: -19.963
tors. eta vs tors. theta energy: -41.051
Dist. restrs. and SS energy: 2.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -563.744507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.744507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.447506 (E_RNA)
where:
Base-Base interactions energy: -405.506
where: short stacking energy: -157.241
Base-Backbone interact. energy: 0.699
local terms energy: -159.639995
where:
bonds (distance) C4'-P energy: -31.622
bonds (distance) P-C4' energy: -31.969
flat angles C4'-P-C4' energy: -35.622
flat angles P-C4'-P energy: -18.025
tors. eta vs tors. theta energy: -42.401
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -613.397631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.397631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.806384 (E_RNA)
where:
Base-Base interactions energy: -448.669
where: short stacking energy: -176.903
Base-Backbone interact. energy: -0.075
local terms energy: -165.062806
where:
bonds (distance) C4'-P energy: -23.958
bonds (distance) P-C4' energy: -23.611
flat angles C4'-P-C4' energy: -35.077
flat angles P-C4'-P energy: -28.099
tors. eta vs tors. theta energy: -54.318
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -536.302429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.302429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.955468 (E_RNA)
where:
Base-Base interactions energy: -404.402
where: short stacking energy: -141.793
Base-Backbone interact. energy: 1.461
local terms energy: -134.014649
where:
bonds (distance) C4'-P energy: -23.149
bonds (distance) P-C4' energy: -20.768
flat angles C4'-P-C4' energy: -29.568
flat angles P-C4'-P energy: -22.276
tors. eta vs tors. theta energy: -38.253
Dist. restrs. and SS energy: 0.653 (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: 6
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -526.297690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.297690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.808448 (E_RNA)
where:
Base-Base interactions energy: -390.373
where: short stacking energy: -152.570
Base-Backbone interact. energy: -0.186
local terms energy: -137.248540
where:
bonds (distance) C4'-P energy: -24.357
bonds (distance) P-C4' energy: -27.994
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -19.018
tors. eta vs tors. theta energy: -35.328
Dist. restrs. and SS energy: 1.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -508.512505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.512505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.734622 (E_RNA)
where:
Base-Base interactions energy: -379.357
where: short stacking energy: -142.119
Base-Backbone interact. energy: -0.476
local terms energy: -134.343846
where:
bonds (distance) C4'-P energy: -17.377
bonds (distance) P-C4' energy: -27.055
flat angles C4'-P-C4' energy: -25.692
flat angles P-C4'-P energy: -19.888
tors. eta vs tors. theta energy: -44.333
Dist. restrs. and SS energy: 5.222 (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: 10
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -446.025927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.025927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.500544 (E_RNA)
where:
Base-Base interactions energy: -336.931
where: short stacking energy: -121.385
Base-Backbone interact. energy: 2.872
local terms energy: -119.441672
where:
bonds (distance) C4'-P energy: -16.790
bonds (distance) P-C4' energy: -30.930
flat angles C4'-P-C4' energy: -31.242
flat angles P-C4'-P energy: -16.356
tors. eta vs tors. theta energy: -24.124
Dist. restrs. and SS energy: 7.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -478.196567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.196567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.007594 (E_RNA)
where:
Base-Base interactions energy: -366.376
where: short stacking energy: -131.464
Base-Backbone interact. energy: -1.444
local terms energy: -121.188169
where:
bonds (distance) C4'-P energy: -19.900
bonds (distance) P-C4' energy: -26.889
flat angles C4'-P-C4' energy: -23.868
flat angles P-C4'-P energy: -16.102
tors. eta vs tors. theta energy: -34.429
Dist. restrs. and SS energy: 10.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -638.443991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.443991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.546318 (E_RNA)
where:
Base-Base interactions energy: -469.451
where: short stacking energy: -178.970
Base-Backbone interact. energy: -0.001
local terms energy: -169.094579
where:
bonds (distance) C4'-P energy: -28.396
bonds (distance) P-C4' energy: -27.624
flat angles C4'-P-C4' energy: -33.344
flat angles P-C4'-P energy: -28.426
tors. eta vs tors. theta energy: -51.305
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -605.493542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.493542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.524203 (E_RNA)
where:
Base-Base interactions energy: -449.081
where: short stacking energy: -169.694
Base-Backbone interact. energy: -0.002
local terms energy: -156.441150
where:
bonds (distance) C4'-P energy: -26.523
bonds (distance) P-C4' energy: -25.236
flat angles C4'-P-C4' energy: -33.556
flat angles P-C4'-P energy: -25.640
tors. eta vs tors. theta energy: -45.486
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -549.442561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.442561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.349582 (E_RNA)
where:
Base-Base interactions energy: -399.366
where: short stacking energy: -150.613
Base-Backbone interact. energy: -1.150
local terms energy: -153.833710
where:
bonds (distance) C4'-P energy: -22.129
bonds (distance) P-C4' energy: -32.375
flat angles C4'-P-C4' energy: -33.184
flat angles P-C4'-P energy: -24.892
tors. eta vs tors. theta energy: -41.254
Dist. restrs. and SS energy: 4.907 (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: 41
Temperature: 1.050000
Total energy: -620.356225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.356225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.565468 (E_RNA)
where:
Base-Base interactions energy: -456.404
where: short stacking energy: -168.164
Base-Backbone interact. energy: -0.041
local terms energy: -164.119580
where:
bonds (distance) C4'-P energy: -22.766
bonds (distance) P-C4' energy: -30.859
flat angles C4'-P-C4' energy: -37.147
flat angles P-C4'-P energy: -21.332
tors. eta vs tors. theta energy: -52.017
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -550.590113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.590113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.085362 (E_RNA)
where:
Base-Base interactions energy: -404.498
where: short stacking energy: -150.811
Base-Backbone interact. energy: 0.897
local terms energy: -151.484542
where:
bonds (distance) C4'-P energy: -30.713
bonds (distance) P-C4' energy: -23.444
flat angles C4'-P-C4' energy: -33.824
flat angles P-C4'-P energy: -22.143
tors. eta vs tors. theta energy: -41.361
Dist. restrs. and SS energy: 4.495 (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: 3
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -537.267229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.267229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.494256 (E_RNA)
where:
Base-Base interactions energy: -405.088
where: short stacking energy: -153.891
Base-Backbone interact. energy: 2.816
local terms energy: -136.222448
where:
bonds (distance) C4'-P energy: -17.651
bonds (distance) P-C4' energy: -28.524
flat angles C4'-P-C4' energy: -32.081
flat angles P-C4'-P energy: -20.981
tors. eta vs tors. theta energy: -36.985
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -528.471825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.471825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.713924 (E_RNA)
where:
Base-Base interactions energy: -381.631
where: short stacking energy: -137.721
Base-Backbone interact. energy: 0.389
local terms energy: -149.471511
where:
bonds (distance) C4'-P energy: -29.404
bonds (distance) P-C4' energy: -25.752
flat angles C4'-P-C4' energy: -32.887
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -39.402
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -462.156906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.156906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.022441 (E_RNA)
where:
Base-Base interactions energy: -355.364
where: short stacking energy: -118.757
Base-Backbone interact. energy: 7.072
local terms energy: -117.731061
where:
bonds (distance) C4'-P energy: -26.069
bonds (distance) P-C4' energy: -21.179
flat angles C4'-P-C4' energy: -25.614
flat angles P-C4'-P energy: -18.353
tors. eta vs tors. theta energy: -26.517
Dist. restrs. and SS energy: 3.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -498.802392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.802392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.259380 (E_RNA)
where:
Base-Base interactions energy: -376.289
where: short stacking energy: -142.985
Base-Backbone interact. energy: -0.745
local terms energy: -130.224829
where:
bonds (distance) C4'-P energy: -19.489
bonds (distance) P-C4' energy: -23.316
flat angles C4'-P-C4' energy: -31.942
flat angles P-C4'-P energy: -18.594
tors. eta vs tors. theta energy: -36.884
Dist. restrs. and SS energy: 8.457 (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: 9
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -472.803884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.803884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.126743 (E_RNA)
where:
Base-Base interactions energy: -360.044
where: short stacking energy: -127.684
Base-Backbone interact. energy: -1.115
local terms energy: -121.967899
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -19.278
flat angles C4'-P-C4' energy: -32.708
flat angles P-C4'-P energy: -10.596
tors. eta vs tors. theta energy: -32.660
Dist. restrs. and SS energy: 10.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -632.103875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.103875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.366312 (E_RNA)
where:
Base-Base interactions energy: -459.802
where: short stacking energy: -175.119
Base-Backbone interact. energy: -0.156
local terms energy: -172.408647
where:
bonds (distance) C4'-P energy: -31.524
bonds (distance) P-C4' energy: -27.371
flat angles C4'-P-C4' energy: -36.582
flat angles P-C4'-P energy: -25.534
tors. eta vs tors. theta energy: -51.398
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -607.224067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.224067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.498550 (E_RNA)
where:
Base-Base interactions energy: -442.499
where: short stacking energy: -164.293
Base-Backbone interact. energy: -0.586
local terms energy: -164.413781
where:
bonds (distance) C4'-P energy: -29.120
bonds (distance) P-C4' energy: -26.551
flat angles C4'-P-C4' energy: -33.220
flat angles P-C4'-P energy: -27.703
tors. eta vs tors. theta energy: -47.820
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -624.961482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.961482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.159810 (E_RNA)
where:
Base-Base interactions energy: -466.792
where: short stacking energy: -181.256
Base-Backbone interact. energy: -0.595
local terms energy: -157.772627
where:
bonds (distance) C4'-P energy: -25.819
bonds (distance) P-C4' energy: -22.807
flat angles C4'-P-C4' energy: -30.257
flat angles P-C4'-P energy: -25.439
tors. eta vs tors. theta energy: -53.450
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -539.607589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.607589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.534932 (E_RNA)
where:
Base-Base interactions energy: -402.833
where: short stacking energy: -154.337
Base-Backbone interact. energy: -1.780
local terms energy: -141.206780
where:
bonds (distance) C4'-P energy: -24.641
bonds (distance) P-C4' energy: -25.685
flat angles C4'-P-C4' energy: -26.849
flat angles P-C4'-P energy: -24.126
tors. eta vs tors. theta energy: -39.905
Dist. restrs. and SS energy: 5.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -562.461833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.461833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.042308 (E_RNA)
where:
Base-Base interactions energy: -417.877
where: short stacking energy: -153.586
Base-Backbone interact. energy: 4.518
local terms energy: -149.683577
where:
bonds (distance) C4'-P energy: -22.119
bonds (distance) P-C4' energy: -31.693
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -21.780
tors. eta vs tors. theta energy: -41.955
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -524.338521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.338521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.853867 (E_RNA)
where:
Base-Base interactions energy: -391.721
where: short stacking energy: -142.452
Base-Backbone interact. energy: -0.761
local terms energy: -133.371515
where:
bonds (distance) C4'-P energy: -19.639
bonds (distance) P-C4' energy: -25.641
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -18.950
tors. eta vs tors. theta energy: -39.126
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -531.725840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.725840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.492790 (E_RNA)
where:
Base-Base interactions energy: -406.211
where: short stacking energy: -150.537
Base-Backbone interact. energy: -0.137
local terms energy: -128.144988
where:
bonds (distance) C4'-P energy: -29.868
bonds (distance) P-C4' energy: -23.604
flat angles C4'-P-C4' energy: -21.288
flat angles P-C4'-P energy: -14.744
tors. eta vs tors. theta energy: -38.640
Dist. restrs. and SS energy: 2.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -455.592776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.592776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.117052 (E_RNA)
where:
Base-Base interactions energy: -341.526
where: short stacking energy: -112.542
Base-Backbone interact. energy: 2.557
local terms energy: -122.148123
where:
bonds (distance) C4'-P energy: -27.464
bonds (distance) P-C4' energy: -26.017
flat angles C4'-P-C4' energy: -27.255
flat angles P-C4'-P energy: -18.510
tors. eta vs tors. theta energy: -22.903
Dist. restrs. and SS energy: 5.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -499.483323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.483323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.802677 (E_RNA)
where:
Base-Base interactions energy: -369.523
where: short stacking energy: -141.866
Base-Backbone interact. energy: -0.861
local terms energy: -135.419233
where:
bonds (distance) C4'-P energy: -19.203
bonds (distance) P-C4' energy: -26.624
flat angles C4'-P-C4' energy: -30.596
flat angles P-C4'-P energy: -19.262
tors. eta vs tors. theta energy: -39.734
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: 10, replica: 9
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -474.737213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.737213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.018583 (E_RNA)
where:
Base-Base interactions energy: -363.513
where: short stacking energy: -133.422
Base-Backbone interact. energy: -2.069
local terms energy: -118.436983
where:
bonds (distance) C4'-P energy: -26.089
bonds (distance) P-C4' energy: -23.424
flat angles C4'-P-C4' energy: -24.020
flat angles P-C4'-P energy: -11.230
tors. eta vs tors. theta energy: -33.674
Dist. restrs. and SS energy: 9.281 (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: 8
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -634.617285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.617285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.924002 (E_RNA)
where:
Base-Base interactions energy: -466.574
where: short stacking energy: -178.259
Base-Backbone interact. energy: -0.006
local terms energy: -168.344574
where:
bonds (distance) C4'-P energy: -31.974
bonds (distance) P-C4' energy: -29.095
flat angles C4'-P-C4' energy: -30.956
flat angles P-C4'-P energy: -25.719
tors. eta vs tors. theta energy: -50.601
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -632.829855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.829855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.120496 (E_RNA)
where:
Base-Base interactions energy: -458.170
where: short stacking energy: -180.197
Base-Backbone interact. energy: -0.122
local terms energy: -174.828207
where:
bonds (distance) C4'-P energy: -30.680
bonds (distance) P-C4' energy: -27.030
flat angles C4'-P-C4' energy: -38.553
flat angles P-C4'-P energy: -24.366
tors. eta vs tors. theta energy: -54.200
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -609.207851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.207851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.580735 (E_RNA)
where:
Base-Base interactions energy: -459.605
where: short stacking energy: -175.254
Base-Backbone interact. energy: -0.001
local terms energy: -149.974572
where:
bonds (distance) C4'-P energy: -21.799
bonds (distance) P-C4' energy: -29.448
flat angles C4'-P-C4' energy: -28.086
flat angles P-C4'-P energy: -20.397
tors. eta vs tors. theta energy: -50.243
Dist. restrs. and SS energy: 0.373 (S_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: 43
Temperature: 1.050000
Total energy: -574.317626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.317626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.953305 (E_RNA)
where:
Base-Base interactions energy: -429.828
where: short stacking energy: -156.744
Base-Backbone interact. energy: 0.972
local terms energy: -146.097695
where:
bonds (distance) C4'-P energy: -30.970
bonds (distance) P-C4' energy: -24.665
flat angles C4'-P-C4' energy: -31.122
flat angles P-C4'-P energy: -18.586
tors. eta vs tors. theta energy: -40.754
Dist. restrs. and SS energy: 0.636 (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: 5
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -532.467834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.467834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.967683 (E_RNA)
where:
Base-Base interactions energy: -397.571
where: short stacking energy: -145.717
Base-Backbone interact. energy: -0.445
local terms energy: -137.951204
where:
bonds (distance) C4'-P energy: -29.546
bonds (distance) P-C4' energy: -27.772
flat angles C4'-P-C4' energy: -24.383
flat angles P-C4'-P energy: -16.777
tors. eta vs tors. theta energy: -39.473
Dist. restrs. and SS energy: 3.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -522.489925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.489925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.116249 (E_RNA)
where:
Base-Base interactions energy: -397.589
where: short stacking energy: -143.706
Base-Backbone interact. energy: 4.074
local terms energy: -130.601146
where:
bonds (distance) C4'-P energy: -20.019
bonds (distance) P-C4' energy: -26.722
flat angles C4'-P-C4' energy: -29.240
flat angles P-C4'-P energy: -17.324
tors. eta vs tors. theta energy: -37.297
Dist. restrs. and SS energy: 1.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -533.380681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.380681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.534859 (E_RNA)
where:
Base-Base interactions energy: -385.047
where: short stacking energy: -147.074
Base-Backbone interact. energy: -0.496
local terms energy: -150.991761
where:
bonds (distance) C4'-P energy: -22.104
bonds (distance) P-C4' energy: -30.437
flat angles C4'-P-C4' energy: -29.821
flat angles P-C4'-P energy: -24.338
tors. eta vs tors. theta energy: -44.291
Dist. restrs. and SS energy: 3.154 (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: 1
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -513.873100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.873100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.501666 (E_RNA)
where:
Base-Base interactions energy: -378.282
where: short stacking energy: -143.183
Base-Backbone interact. energy: 0.606
local terms energy: -141.825520
where:
bonds (distance) C4'-P energy: -20.801
bonds (distance) P-C4' energy: -28.478
flat angles C4'-P-C4' energy: -30.173
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -41.405
Dist. restrs. and SS energy: 5.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -441.968094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.968094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.882870 (E_RNA)
where:
Base-Base interactions energy: -325.375
where: short stacking energy: -107.228
Base-Backbone interact. energy: 3.544
local terms energy: -124.051591
where:
bonds (distance) C4'-P energy: -25.841
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -27.177
flat angles P-C4'-P energy: -17.640
tors. eta vs tors. theta energy: -27.310
Dist. restrs. and SS energy: 3.915 (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: 9
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -465.706477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.706477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.566226 (E_RNA)
where:
Base-Base interactions energy: -344.979
where: short stacking energy: -128.938
Base-Backbone interact. energy: -0.854
local terms energy: -126.733522
where:
bonds (distance) C4'-P energy: -21.322
bonds (distance) P-C4' energy: -25.273
flat angles C4'-P-C4' energy: -22.452
flat angles P-C4'-P energy: -20.890
tors. eta vs tors. theta energy: -36.796
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: 1, replica: 2
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -639.802221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.802221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.113521 (E_RNA)
where:
Base-Base interactions energy: -475.721
where: short stacking energy: -181.471
Base-Backbone interact. energy: -0.001
local terms energy: -164.391583
where:
bonds (distance) C4'-P energy: -24.181
bonds (distance) P-C4' energy: -31.112
flat angles C4'-P-C4' energy: -31.021
flat angles P-C4'-P energy: -26.617
tors. eta vs tors. theta energy: -51.461
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -630.130427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.130427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.325587 (E_RNA)
where:
Base-Base interactions energy: -468.963
where: short stacking energy: -178.699
Base-Backbone interact. energy: -0.003
local terms energy: -161.359414
where:
bonds (distance) C4'-P energy: -23.225
bonds (distance) P-C4' energy: -28.340
flat angles C4'-P-C4' energy: -32.125
flat angles P-C4'-P energy: -26.478
tors. eta vs tors. theta energy: -51.191
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -612.391082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.391082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.593378 (E_RNA)
where:
Base-Base interactions energy: -440.557
where: short stacking energy: -165.391
Base-Backbone interact. energy: -0.001
local terms energy: -172.034745
where:
bonds (distance) C4'-P energy: -29.489
bonds (distance) P-C4' energy: -27.679
flat angles C4'-P-C4' energy: -36.676
flat angles P-C4'-P energy: -26.953
tors. eta vs tors. theta energy: -51.238
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -572.755623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.755623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.488906 (E_RNA)
where:
Base-Base interactions energy: -421.928
where: short stacking energy: -156.371
Base-Backbone interact. energy: -0.412
local terms energy: -151.148479
where:
bonds (distance) C4'-P energy: -31.270
bonds (distance) P-C4' energy: -23.227
flat angles C4'-P-C4' energy: -31.828
flat angles P-C4'-P energy: -24.429
tors. eta vs tors. theta energy: -40.395
Dist. restrs. and SS energy: 0.733 (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: 3
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -543.260887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.260887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.207211 (E_RNA)
where:
Base-Base interactions energy: -407.857
where: short stacking energy: -148.151
Base-Backbone interact. energy: 4.953
local terms energy: -141.303152
where:
bonds (distance) C4'-P energy: -24.998
bonds (distance) P-C4' energy: -29.881
flat angles C4'-P-C4' energy: -29.306
flat angles P-C4'-P energy: -21.463
tors. eta vs tors. theta energy: -35.655
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -521.570263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.570263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.654401 (E_RNA)
where:
Base-Base interactions energy: -379.184
where: short stacking energy: -143.379
Base-Backbone interact. energy: -1.104
local terms energy: -147.366123
where:
bonds (distance) C4'-P energy: -27.599
bonds (distance) P-C4' energy: -25.372
flat angles C4'-P-C4' energy: -30.359
flat angles P-C4'-P energy: -23.106
tors. eta vs tors. theta energy: -40.931
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: 7, replica: 6
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -540.930015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.930015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.667037 (E_RNA)
where:
Base-Base interactions energy: -396.381
where: short stacking energy: -146.025
Base-Backbone interact. energy: 1.286
local terms energy: -147.572016
where:
bonds (distance) C4'-P energy: -29.036
bonds (distance) P-C4' energy: -22.383
flat angles C4'-P-C4' energy: -29.312
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -42.659
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -526.043799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.043799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.214409 (E_RNA)
where:
Base-Base interactions energy: -390.036
where: short stacking energy: -145.324
Base-Backbone interact. energy: -0.311
local terms energy: -136.867263
where:
bonds (distance) C4'-P energy: -18.599
bonds (distance) P-C4' energy: -26.956
flat angles C4'-P-C4' energy: -26.050
flat angles P-C4'-P energy: -21.832
tors. eta vs tors. theta energy: -43.430
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -486.017089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.017089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.728465 (E_RNA)
where:
Base-Base interactions energy: -371.005
where: short stacking energy: -142.188
Base-Backbone interact. energy: 2.658
local terms energy: -131.380979
where:
bonds (distance) C4'-P energy: -28.261
bonds (distance) P-C4' energy: -22.148
flat angles C4'-P-C4' energy: -23.169
flat angles P-C4'-P energy: -19.939
tors. eta vs tors. theta energy: -37.864
Dist. restrs. and SS energy: 13.711 (S_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: 44
Temperature: 1.350000
Total energy: -445.355171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.355171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.176437 (E_RNA)
where:
Base-Base interactions energy: -332.809
where: short stacking energy: -117.424
Base-Backbone interact. energy: 2.123
local terms energy: -119.490289
where:
bonds (distance) C4'-P energy: -24.364
bonds (distance) P-C4' energy: -22.210
flat angles C4'-P-C4' energy: -28.580
flat angles P-C4'-P energy: -18.620
tors. eta vs tors. theta energy: -25.715
Dist. restrs. and SS energy: 4.821 (S_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: 45
Temperature: 0.900000
Total energy: -641.333136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.333136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.440204 (E_RNA)
where:
Base-Base interactions energy: -473.320
where: short stacking energy: -177.499
Base-Backbone interact. energy: -0.000
local terms energy: -168.119377
where:
bonds (distance) C4'-P energy: -27.761
bonds (distance) P-C4' energy: -32.531
flat angles C4'-P-C4' energy: -31.364
flat angles P-C4'-P energy: -22.987
tors. eta vs tors. theta energy: -53.477
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -628.907034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.907034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.025113 (E_RNA)
where:
Base-Base interactions energy: -465.005
where: short stacking energy: -175.443
Base-Backbone interact. energy: -0.001
local terms energy: -164.019432
where:
bonds (distance) C4'-P energy: -28.073
bonds (distance) P-C4' energy: -29.574
flat angles C4'-P-C4' energy: -30.400
flat angles P-C4'-P energy: -25.372
tors. eta vs tors. theta energy: -50.600
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -605.305802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.305802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.512122 (E_RNA)
where:
Base-Base interactions energy: -447.254
where: short stacking energy: -169.285
Base-Backbone interact. energy: -0.826
local terms energy: -157.431655
where:
bonds (distance) C4'-P energy: -19.317
bonds (distance) P-C4' energy: -32.612
flat angles C4'-P-C4' energy: -33.160
flat angles P-C4'-P energy: -20.431
tors. eta vs tors. theta energy: -51.912
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -544.706243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.706243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.442024 (E_RNA)
where:
Base-Base interactions energy: -407.581
where: short stacking energy: -150.994
Base-Backbone interact. energy: 2.811
local terms energy: -140.672162
where:
bonds (distance) C4'-P energy: -27.920
bonds (distance) P-C4' energy: -34.403
flat angles C4'-P-C4' energy: -24.609
flat angles P-C4'-P energy: -14.938
tors. eta vs tors. theta energy: -38.801
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -563.189434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.189434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.544860 (E_RNA)
where:
Base-Base interactions energy: -412.539
where: short stacking energy: -154.578
Base-Backbone interact. energy: 0.378
local terms energy: -151.384028
where:
bonds (distance) C4'-P energy: -25.147
bonds (distance) P-C4' energy: -32.773
flat angles C4'-P-C4' energy: -32.908
flat angles P-C4'-P energy: -21.515
tors. eta vs tors. theta energy: -39.040
Dist. restrs. and SS energy: 0.355 (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: 5
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -529.674576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.674576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.112326 (E_RNA)
where:
Base-Base interactions energy: -386.312
where: short stacking energy: -136.061
Base-Backbone interact. energy: -1.891
local terms energy: -145.909686
where:
bonds (distance) C4'-P energy: -25.612
bonds (distance) P-C4' energy: -27.581
flat angles C4'-P-C4' energy: -26.895
flat angles P-C4'-P energy: -23.823
tors. eta vs tors. theta energy: -41.999
Dist. restrs. and SS energy: 4.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -532.573322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.573322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.828229 (E_RNA)
where:
Base-Base interactions energy: -400.371
where: short stacking energy: -146.385
Base-Backbone interact. energy: 1.335
local terms energy: -135.791466
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -20.081
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -21.109
tors. eta vs tors. theta energy: -39.986
Dist. restrs. and SS energy: 2.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -521.985180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.985180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.180380 (E_RNA)
where:
Base-Base interactions energy: -395.809
where: short stacking energy: -143.323
Base-Backbone interact. energy: -0.521
local terms energy: -127.849626
where:
bonds (distance) C4'-P energy: -20.654
bonds (distance) P-C4' energy: -16.685
flat angles C4'-P-C4' energy: -25.476
flat angles P-C4'-P energy: -21.325
tors. eta vs tors. theta energy: -43.710
Dist. restrs. and SS energy: 2.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -487.355692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.355692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.690091 (E_RNA)
where:
Base-Base interactions energy: -367.153
where: short stacking energy: -134.361
Base-Backbone interact. energy: -1.864
local terms energy: -123.672604
where:
bonds (distance) C4'-P energy: -23.643
bonds (distance) P-C4' energy: -24.284
flat angles C4'-P-C4' energy: -25.314
flat angles P-C4'-P energy: -17.172
tors. eta vs tors. theta energy: -33.261
Dist. restrs. and SS energy: 5.334 (S_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: 45
Temperature: 1.350000
Total energy: -450.277685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.277685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.112856 (E_RNA)
where:
Base-Base interactions energy: -339.633
where: short stacking energy: -117.883
Base-Backbone interact. energy: 2.346
local terms energy: -123.825806
where:
bonds (distance) C4'-P energy: -24.381
bonds (distance) P-C4' energy: -25.289
flat angles C4'-P-C4' energy: -27.019
flat angles P-C4'-P energy: -18.641
tors. eta vs tors. theta energy: -28.496
Dist. restrs. and SS energy: 10.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -643.442403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.442403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.537223 (E_RNA)
where:
Base-Base interactions energy: -472.732
where: short stacking energy: -182.975
Base-Backbone interact. energy: -0.239
local terms energy: -170.566101
where:
bonds (distance) C4'-P energy: -32.439
bonds (distance) P-C4' energy: -28.436
flat angles C4'-P-C4' energy: -32.067
flat angles P-C4'-P energy: -25.931
tors. eta vs tors. theta energy: -51.693
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -620.739789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.739789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.080011 (E_RNA)
where:
Base-Base interactions energy: -456.951
where: short stacking energy: -173.797
Base-Backbone interact. energy: -0.003
local terms energy: -164.126060
where:
bonds (distance) C4'-P energy: -27.347
bonds (distance) P-C4' energy: -29.077
flat angles C4'-P-C4' energy: -30.999
flat angles P-C4'-P energy: -25.717
tors. eta vs tors. theta energy: -50.986
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -611.935555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.935555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.183839 (E_RNA)
where:
Base-Base interactions energy: -451.049
where: short stacking energy: -171.155
Base-Backbone interact. energy: -0.004
local terms energy: -161.131235
where:
bonds (distance) C4'-P energy: -29.743
bonds (distance) P-C4' energy: -25.807
flat angles C4'-P-C4' energy: -34.428
flat angles P-C4'-P energy: -23.260
tors. eta vs tors. theta energy: -47.893
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -551.225208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.225208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.734875 (E_RNA)
where:
Base-Base interactions energy: -407.523
where: short stacking energy: -144.079
Base-Backbone interact. energy: 0.876
local terms energy: -145.088613
where:
bonds (distance) C4'-P energy: -22.630
bonds (distance) P-C4' energy: -25.362
flat angles C4'-P-C4' energy: -32.790
flat angles P-C4'-P energy: -26.127
tors. eta vs tors. theta energy: -38.180
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -563.122181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.122181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.730850 (E_RNA)
where:
Base-Base interactions energy: -413.658
where: short stacking energy: -157.875
Base-Backbone interact. energy: -1.635
local terms energy: -153.437407
where:
bonds (distance) C4'-P energy: -32.367
bonds (distance) P-C4' energy: -26.258
flat angles C4'-P-C4' energy: -28.994
flat angles P-C4'-P energy: -21.920
tors. eta vs tors. theta energy: -43.899
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: 5
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -531.967688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.967688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.445902 (E_RNA)
where:
Base-Base interactions energy: -412.669
where: short stacking energy: -155.651
Base-Backbone interact. energy: -1.648
local terms energy: -122.129292
where:
bonds (distance) C4'-P energy: -23.979
bonds (distance) P-C4' energy: -20.213
flat angles C4'-P-C4' energy: -26.143
flat angles P-C4'-P energy: -13.559
tors. eta vs tors. theta energy: -38.234
Dist. restrs. and SS energy: 4.478 (S_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: 46
Temperature: 1.200000
Total energy: -541.866808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.866808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.745592 (E_RNA)
where:
Base-Base interactions energy: -391.743
where: short stacking energy: -140.697
Base-Backbone interact. energy: 1.519
local terms energy: -153.521484
where:
bonds (distance) C4'-P energy: -27.920
bonds (distance) P-C4' energy: -29.840
flat angles C4'-P-C4' energy: -31.455
flat angles P-C4'-P energy: -24.838
tors. eta vs tors. theta energy: -39.468
Dist. restrs. and SS energy: 1.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -536.321703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.321703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.133851 (E_RNA)
where:
Base-Base interactions energy: -412.772
where: short stacking energy: -145.687
Base-Backbone interact. energy: -0.329
local terms energy: -128.090417
where:
bonds (distance) C4'-P energy: -25.370
bonds (distance) P-C4' energy: -16.667
flat angles C4'-P-C4' energy: -23.617
flat angles P-C4'-P energy: -21.292
tors. eta vs tors. theta energy: -41.144
Dist. restrs. and SS energy: 3.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -483.414908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.414908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.147417 (E_RNA)
where:
Base-Base interactions energy: -365.371
where: short stacking energy: -139.385
Base-Backbone interact. energy: -0.707
local terms energy: -123.070152
where:
bonds (distance) C4'-P energy: -23.607
bonds (distance) P-C4' energy: -15.058
flat angles C4'-P-C4' energy: -26.917
flat angles P-C4'-P energy: -21.594
tors. eta vs tors. theta energy: -35.894
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: 10, replica: 10
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -428.408948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.408948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.846714 (E_RNA)
where:
Base-Base interactions energy: -331.383
where: short stacking energy: -112.742
Base-Backbone interact. energy: 2.603
local terms energy: -105.067352
where:
bonds (distance) C4'-P energy: -13.122
bonds (distance) P-C4' energy: -22.888
flat angles C4'-P-C4' energy: -27.861
flat angles P-C4'-P energy: -13.080
tors. eta vs tors. theta energy: -28.117
Dist. restrs. and SS energy: 5.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -649.124173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.124173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.326942 (E_RNA)
where:
Base-Base interactions energy: -469.684
where: short stacking energy: -178.395
Base-Backbone interact. energy: -0.000
local terms energy: -179.642554
where:
bonds (distance) C4'-P energy: -29.195
bonds (distance) P-C4' energy: -34.490
flat angles C4'-P-C4' energy: -35.033
flat angles P-C4'-P energy: -27.654
tors. eta vs tors. theta energy: -53.270
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -613.983692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.983692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.517770 (E_RNA)
where:
Base-Base interactions energy: -453.377
where: short stacking energy: -176.638
Base-Backbone interact. energy: -0.001
local terms energy: -161.139820
where:
bonds (distance) C4'-P energy: -28.933
bonds (distance) P-C4' energy: -30.041
flat angles C4'-P-C4' energy: -30.727
flat angles P-C4'-P energy: -22.578
tors. eta vs tors. theta energy: -48.861
Dist. restrs. and SS energy: 0.534 (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: 8
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -627.421500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.421500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.550413 (E_RNA)
where:
Base-Base interactions energy: -461.406
where: short stacking energy: -175.257
Base-Backbone interact. energy: -0.244
local terms energy: -165.900070
where:
bonds (distance) C4'-P energy: -25.108
bonds (distance) P-C4' energy: -33.766
flat angles C4'-P-C4' energy: -30.032
flat angles P-C4'-P energy: -25.521
tors. eta vs tors. theta energy: -51.474
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -567.983674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.983674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.227954 (E_RNA)
where:
Base-Base interactions energy: -421.803
where: short stacking energy: -151.456
Base-Backbone interact. energy: -1.176
local terms energy: -145.249702
where:
bonds (distance) C4'-P energy: -23.044
bonds (distance) P-C4' energy: -29.835
flat angles C4'-P-C4' energy: -28.051
flat angles P-C4'-P energy: -21.568
tors. eta vs tors. theta energy: -42.751
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -557.646059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.646059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.889163 (E_RNA)
where:
Base-Base interactions energy: -410.214
where: short stacking energy: -156.379
Base-Backbone interact. energy: 0.466
local terms energy: -149.140800
where:
bonds (distance) C4'-P energy: -21.396
bonds (distance) P-C4' energy: -31.154
flat angles C4'-P-C4' energy: -32.103
flat angles P-C4'-P energy: -24.129
tors. eta vs tors. theta energy: -40.359
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -561.434757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.434757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.917535 (E_RNA)
where:
Base-Base interactions energy: -402.057
where: short stacking energy: -148.714
Base-Backbone interact. energy: -0.091
local terms energy: -160.769545
where:
bonds (distance) C4'-P energy: -33.555
bonds (distance) P-C4' energy: -32.232
flat angles C4'-P-C4' energy: -30.123
flat angles P-C4'-P energy: -23.196
tors. eta vs tors. theta energy: -41.664
Dist. restrs. and SS energy: 1.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -530.130192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.130192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.518774 (E_RNA)
where:
Base-Base interactions energy: -403.862
where: short stacking energy: -148.571
Base-Backbone interact. energy: -1.557
local terms energy: -129.099061
where:
bonds (distance) C4'-P energy: -18.755
bonds (distance) P-C4' energy: -19.123
flat angles C4'-P-C4' energy: -32.014
flat angles P-C4'-P energy: -17.468
tors. eta vs tors. theta energy: -41.739
Dist. restrs. and SS energy: 4.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -542.099886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.099886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.437882 (E_RNA)
where:
Base-Base interactions energy: -392.932
where: short stacking energy: -144.799
Base-Backbone interact. energy: -0.448
local terms energy: -151.057767
where:
bonds (distance) C4'-P energy: -30.789
bonds (distance) P-C4' energy: -30.245
flat angles C4'-P-C4' energy: -30.624
flat angles P-C4'-P energy: -16.538
tors. eta vs tors. theta energy: -42.861
Dist. restrs. and SS energy: 2.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -477.901809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.901809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.326066 (E_RNA)
where:
Base-Base interactions energy: -347.330
where: short stacking energy: -134.719
Base-Backbone interact. energy: -1.690
local terms energy: -137.305222
where:
bonds (distance) C4'-P energy: -25.593
bonds (distance) P-C4' energy: -26.290
flat angles C4'-P-C4' energy: -24.445
flat angles P-C4'-P energy: -21.276
tors. eta vs tors. theta energy: -39.702
Dist. restrs. and SS energy: 8.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -441.973305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.973305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.869087 (E_RNA)
where:
Base-Base interactions energy: -330.476
where: short stacking energy: -111.809
Base-Backbone interact. energy: 6.374
local terms energy: -122.767721
where:
bonds (distance) C4'-P energy: -29.142
bonds (distance) P-C4' energy: -21.766
flat angles C4'-P-C4' energy: -30.036
flat angles P-C4'-P energy: -14.700
tors. eta vs tors. theta energy: -27.124
Dist. restrs. and SS energy: 4.896 (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: 4
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -635.881621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.881621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.966991 (E_RNA)
where:
Base-Base interactions energy: -464.472
where: short stacking energy: -179.556
Base-Backbone interact. energy: -0.002
local terms energy: -171.493470
where:
bonds (distance) C4'-P energy: -26.890
bonds (distance) P-C4' energy: -33.237
flat angles C4'-P-C4' energy: -34.310
flat angles P-C4'-P energy: -24.195
tors. eta vs tors. theta energy: -52.862
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -639.151119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.151119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.476104 (E_RNA)
where:
Base-Base interactions energy: -469.329
where: short stacking energy: -179.048
Base-Backbone interact. energy: -0.163
local terms energy: -169.984030
where:
bonds (distance) C4'-P energy: -27.731
bonds (distance) P-C4' energy: -33.383
flat angles C4'-P-C4' energy: -31.796
flat angles P-C4'-P energy: -23.047
tors. eta vs tors. theta energy: -54.028
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -618.746016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.746016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.837759 (E_RNA)
where:
Base-Base interactions energy: -453.979
where: short stacking energy: -165.850
Base-Backbone interact. energy: -0.042
local terms energy: -164.816477
where:
bonds (distance) C4'-P energy: -29.676
bonds (distance) P-C4' energy: -34.045
flat angles C4'-P-C4' energy: -25.107
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -51.985
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -554.097802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.097802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.085194 (E_RNA)
where:
Base-Base interactions energy: -413.126
where: short stacking energy: -148.564
Base-Backbone interact. energy: 0.574
local terms energy: -142.533479
where:
bonds (distance) C4'-P energy: -28.306
bonds (distance) P-C4' energy: -22.221
flat angles C4'-P-C4' energy: -32.850
flat angles P-C4'-P energy: -22.141
tors. eta vs tors. theta energy: -37.015
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -566.900988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.900988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.196131 (E_RNA)
where:
Base-Base interactions energy: -415.851
where: short stacking energy: -154.928
Base-Backbone interact. energy: 1.554
local terms energy: -153.899699
where:
bonds (distance) C4'-P energy: -32.371
bonds (distance) P-C4' energy: -27.044
flat angles C4'-P-C4' energy: -30.640
flat angles P-C4'-P energy: -24.234
tors. eta vs tors. theta energy: -39.610
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -552.943108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.943108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.878050 (E_RNA)
where:
Base-Base interactions energy: -422.399
where: short stacking energy: -151.465
Base-Backbone interact. energy: -0.224
local terms energy: -132.255479
where:
bonds (distance) C4'-P energy: -21.113
bonds (distance) P-C4' energy: -21.534
flat angles C4'-P-C4' energy: -28.765
flat angles P-C4'-P energy: -19.882
tors. eta vs tors. theta energy: -40.962
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -516.936207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.936207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.865558 (E_RNA)
where:
Base-Base interactions energy: -390.276
where: short stacking energy: -144.235
Base-Backbone interact. energy: -0.776
local terms energy: -132.814370
where:
bonds (distance) C4'-P energy: -25.801
bonds (distance) P-C4' energy: -20.392
flat angles C4'-P-C4' energy: -32.979
flat angles P-C4'-P energy: -13.139
tors. eta vs tors. theta energy: -40.504
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: 8, replica: 1
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -527.409696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.409696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.345759 (E_RNA)
where:
Base-Base interactions energy: -396.223
where: short stacking energy: -145.536
Base-Backbone interact. energy: -0.227
local terms energy: -133.895671
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -27.604
flat angles C4'-P-C4' energy: -19.753
flat angles P-C4'-P energy: -17.341
tors. eta vs tors. theta energy: -41.522
Dist. restrs. and SS energy: 2.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -475.960659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.960659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.126551 (E_RNA)
where:
Base-Base interactions energy: -366.385
where: short stacking energy: -136.802
Base-Backbone interact. energy: 0.458
local terms energy: -123.199133
where:
bonds (distance) C4'-P energy: -26.218
bonds (distance) P-C4' energy: -21.240
flat angles C4'-P-C4' energy: -23.018
flat angles P-C4'-P energy: -15.151
tors. eta vs tors. theta energy: -37.572
Dist. restrs. and SS energy: 13.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -424.624300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.624300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.966553 (E_RNA)
where:
Base-Base interactions energy: -303.478
where: short stacking energy: -112.079
Base-Backbone interact. energy: -0.610
local terms energy: -124.878478
where:
bonds (distance) C4'-P energy: -25.078
bonds (distance) P-C4' energy: -26.796
flat angles C4'-P-C4' energy: -26.730
flat angles P-C4'-P energy: -19.997
tors. eta vs tors. theta energy: -26.278
Dist. restrs. and SS energy: 4.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -635.774561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.774561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.103441 (E_RNA)
where:
Base-Base interactions energy: -462.996
where: short stacking energy: -175.584
Base-Backbone interact. energy: -0.001
local terms energy: -173.107049
where:
bonds (distance) C4'-P energy: -31.483
bonds (distance) P-C4' energy: -29.250
flat angles C4'-P-C4' energy: -34.061
flat angles P-C4'-P energy: -25.995
tors. eta vs tors. theta energy: -52.318
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -629.334917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.334917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.564689 (E_RNA)
where:
Base-Base interactions energy: -461.956
where: short stacking energy: -173.826
Base-Backbone interact. energy: -0.003
local terms energy: -167.605981
where:
bonds (distance) C4'-P energy: -26.616
bonds (distance) P-C4' energy: -32.421
flat angles C4'-P-C4' energy: -33.471
flat angles P-C4'-P energy: -24.530
tors. eta vs tors. theta energy: -50.568
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -637.187673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.187673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.338616 (E_RNA)
where:
Base-Base interactions energy: -463.818
where: short stacking energy: -179.202
Base-Backbone interact. energy: -0.003
local terms energy: -173.518279
where:
bonds (distance) C4'-P energy: -28.937
bonds (distance) P-C4' energy: -29.660
flat angles C4'-P-C4' energy: -35.912
flat angles P-C4'-P energy: -24.362
tors. eta vs tors. theta energy: -54.648
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -575.274991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.274991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.621011 (E_RNA)
where:
Base-Base interactions energy: -424.662
where: short stacking energy: -149.839
Base-Backbone interact. energy: -0.505
local terms energy: -150.454506
where:
bonds (distance) C4'-P energy: -22.637
bonds (distance) P-C4' energy: -34.079
flat angles C4'-P-C4' energy: -31.263
flat angles P-C4'-P energy: -20.511
tors. eta vs tors. theta energy: -41.964
Dist. restrs. and SS energy: 0.346 (S_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: 49
Temperature: 1.100000
Total energy: -563.237513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.237513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.941868 (E_RNA)
where:
Base-Base interactions energy: -417.636
where: short stacking energy: -154.517
Base-Backbone interact. energy: -0.189
local terms energy: -146.116898
where:
bonds (distance) C4'-P energy: -30.741
bonds (distance) P-C4' energy: -29.278
flat angles C4'-P-C4' energy: -26.474
flat angles P-C4'-P energy: -20.859
tors. eta vs tors. theta energy: -38.763
Dist. restrs. and SS energy: 0.704 (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: 5
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -524.633662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.633662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.631068 (E_RNA)
where:
Base-Base interactions energy: -397.802
where: short stacking energy: -149.853
Base-Backbone interact. energy: -1.415
local terms energy: -135.564566
where:
bonds (distance) C4'-P energy: -25.769
bonds (distance) P-C4' energy: -21.299
flat angles C4'-P-C4' energy: -26.518
flat angles P-C4'-P energy: -20.926
tors. eta vs tors. theta energy: -41.053
Dist. restrs. and SS energy: 7.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -549.818737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.818737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.155735 (E_RNA)
where:
Base-Base interactions energy: -416.563
where: short stacking energy: -143.995
Base-Backbone interact. energy: 0.990
local terms energy: -134.582295
where:
bonds (distance) C4'-P energy: -23.706
bonds (distance) P-C4' energy: -20.630
flat angles C4'-P-C4' energy: -34.979
flat angles P-C4'-P energy: -12.281
tors. eta vs tors. theta energy: -42.985
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -490.864648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.864648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.135656 (E_RNA)
where:
Base-Base interactions energy: -370.863
where: short stacking energy: -141.618
Base-Backbone interact. energy: 3.910
local terms energy: -134.183500
where:
bonds (distance) C4'-P energy: -24.820
bonds (distance) P-C4' energy: -29.069
flat angles C4'-P-C4' energy: -28.164
flat angles P-C4'-P energy: -14.342
tors. eta vs tors. theta energy: -37.789
Dist. restrs. and SS energy: 10.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -527.955137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.955137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.644021 (E_RNA)
where:
Base-Base interactions energy: -389.636
where: short stacking energy: -142.957
Base-Backbone interact. energy: -0.361
local terms energy: -138.646757
where:
bonds (distance) C4'-P energy: -25.674
bonds (distance) P-C4' energy: -31.095
flat angles C4'-P-C4' energy: -18.101
flat angles P-C4'-P energy: -22.699
tors. eta vs tors. theta energy: -41.079
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -426.740604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.740604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.406801 (E_RNA)
where:
Base-Base interactions energy: -316.232
where: short stacking energy: -116.087
Base-Backbone interact. energy: 0.124
local terms energy: -115.298711
where:
bonds (distance) C4'-P energy: -25.751
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -19.682
flat angles P-C4'-P energy: -10.402
tors. eta vs tors. theta energy: -31.183
Dist. restrs. and SS energy: 4.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -631.576641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.576641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.687098 (E_RNA)
where:
Base-Base interactions energy: -469.820
where: short stacking energy: -181.180
Base-Backbone interact. energy: -0.003
local terms energy: -161.863907
where:
bonds (distance) C4'-P energy: -19.803
bonds (distance) P-C4' energy: -28.151
flat angles C4'-P-C4' energy: -34.494
flat angles P-C4'-P energy: -27.321
tors. eta vs tors. theta energy: -52.094
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -626.996910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.996910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.402890 (E_RNA)
where:
Base-Base interactions energy: -466.070
where: short stacking energy: -179.965
Base-Backbone interact. energy: -0.290
local terms energy: -161.042678
where:
bonds (distance) C4'-P energy: -26.407
bonds (distance) P-C4' energy: -25.410
flat angles C4'-P-C4' energy: -36.242
flat angles P-C4'-P energy: -19.175
tors. eta vs tors. theta energy: -53.809
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -624.944577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.944577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.191029 (E_RNA)
where:
Base-Base interactions energy: -456.060
where: short stacking energy: -173.963
Base-Backbone interact. energy: -0.157
local terms energy: -168.974178
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -36.293
flat angles C4'-P-C4' energy: -29.315
flat angles P-C4'-P energy: -22.777
tors. eta vs tors. theta energy: -53.462
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -565.489855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.489855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.390634 (E_RNA)
where:
Base-Base interactions energy: -417.878
where: short stacking energy: -155.896
Base-Backbone interact. energy: -0.384
local terms energy: -153.129288
where:
bonds (distance) C4'-P energy: -28.281
bonds (distance) P-C4' energy: -26.924
flat angles C4'-P-C4' energy: -30.128
flat angles P-C4'-P energy: -22.762
tors. eta vs tors. theta energy: -45.035
Dist. restrs. and SS energy: 5.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -551.841625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.841625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.162807 (E_RNA)
where:
Base-Base interactions energy: -423.154
where: short stacking energy: -151.134
Base-Backbone interact. energy: 2.129
local terms energy: -132.187303
where:
bonds (distance) C4'-P energy: -15.326
bonds (distance) P-C4' energy: -25.502
flat angles C4'-P-C4' energy: -29.807
flat angles P-C4'-P energy: -21.199
tors. eta vs tors. theta energy: -40.354
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -518.714492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.714492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.146783 (E_RNA)
where:
Base-Base interactions energy: -394.154
where: short stacking energy: -152.355
Base-Backbone interact. energy: -0.498
local terms energy: -130.494390
where:
bonds (distance) C4'-P energy: -20.410
bonds (distance) P-C4' energy: -27.643
flat angles C4'-P-C4' energy: -27.314
flat angles P-C4'-P energy: -16.372
tors. eta vs tors. theta energy: -38.755
Dist. restrs. and SS energy: 6.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -560.348086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.348086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.129484 (E_RNA)
where:
Base-Base interactions energy: -413.462
where: short stacking energy: -150.459
Base-Backbone interact. energy: 2.625
local terms energy: -150.291944
where:
bonds (distance) C4'-P energy: -28.254
bonds (distance) P-C4' energy: -32.873
flat angles C4'-P-C4' energy: -30.531
flat angles P-C4'-P energy: -18.303
tors. eta vs tors. theta energy: -40.331
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -509.019818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.019818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.467586 (E_RNA)
where:
Base-Base interactions energy: -392.326
where: short stacking energy: -146.524
Base-Backbone interact. energy: 3.479
local terms energy: -125.620014
where:
bonds (distance) C4'-P energy: -12.093
bonds (distance) P-C4' energy: -22.652
flat angles C4'-P-C4' energy: -32.512
flat angles P-C4'-P energy: -14.199
tors. eta vs tors. theta energy: -44.164
Dist. restrs. and SS energy: 5.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -523.933839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.933839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.368859 (E_RNA)
where:
Base-Base interactions energy: -392.705
where: short stacking energy: -147.794
Base-Backbone interact. energy: -0.321
local terms energy: -134.040342
where:
bonds (distance) C4'-P energy: -21.393
bonds (distance) P-C4' energy: -30.573
flat angles C4'-P-C4' energy: -27.345
flat angles P-C4'-P energy: -14.189
tors. eta vs tors. theta energy: -40.542
Dist. restrs. and SS energy: 2.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -432.983265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.983265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.862054 (E_RNA)
where:
Base-Base interactions energy: -310.849
where: short stacking energy: -105.201
Base-Backbone interact. energy: -0.607
local terms energy: -124.405960
where:
bonds (distance) C4'-P energy: -22.927
bonds (distance) P-C4' energy: -23.635
flat angles C4'-P-C4' energy: -27.263
flat angles P-C4'-P energy: -21.121
tors. eta vs tors. theta energy: -29.460
Dist. restrs. and SS energy: 2.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -627.132284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.132284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.430562 (E_RNA)
where:
Base-Base interactions energy: -468.599
where: short stacking energy: -178.256
Base-Backbone interact. energy: -0.043
local terms energy: -158.789166
where:
bonds (distance) C4'-P energy: -26.339
bonds (distance) P-C4' energy: -26.609
flat angles C4'-P-C4' energy: -34.500
flat angles P-C4'-P energy: -21.317
tors. eta vs tors. theta energy: -50.024
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -642.401613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.401613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.689788 (E_RNA)
where:
Base-Base interactions energy: -470.344
where: short stacking energy: -178.530
Base-Backbone interact. energy: -0.001
local terms energy: -172.344669
where:
bonds (distance) C4'-P energy: -24.638
bonds (distance) P-C4' energy: -33.066
flat angles C4'-P-C4' energy: -34.034
flat angles P-C4'-P energy: -28.662
tors. eta vs tors. theta energy: -51.945
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -623.202471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.202471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.473689 (E_RNA)
where:
Base-Base interactions energy: -464.129
where: short stacking energy: -172.853
Base-Backbone interact. energy: -0.124
local terms energy: -159.220790
where:
bonds (distance) C4'-P energy: -30.059
bonds (distance) P-C4' energy: -24.109
flat angles C4'-P-C4' energy: -27.832
flat angles P-C4'-P energy: -24.914
tors. eta vs tors. theta energy: -52.306
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -577.403446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.403446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.395270 (E_RNA)
where:
Base-Base interactions energy: -428.072
where: short stacking energy: -158.219
Base-Backbone interact. energy: 2.605
local terms energy: -152.929245
where:
bonds (distance) C4'-P energy: -30.876
bonds (distance) P-C4' energy: -25.674
flat angles C4'-P-C4' energy: -31.031
flat angles P-C4'-P energy: -25.393
tors. eta vs tors. theta energy: -39.955
Dist. restrs. and SS energy: 0.992 (S_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: 51
Temperature: 1.100000
Total energy: -561.913643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.913643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.701169 (E_RNA)
where:
Base-Base interactions energy: -416.017
where: short stacking energy: -154.760
Base-Backbone interact. energy: -0.495
local terms energy: -146.188529
where:
bonds (distance) C4'-P energy: -26.056
bonds (distance) P-C4' energy: -28.503
flat angles C4'-P-C4' energy: -27.703
flat angles P-C4'-P energy: -22.364
tors. eta vs tors. theta energy: -41.563
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -559.506245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.506245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.325789 (E_RNA)
where:
Base-Base interactions energy: -416.043
where: short stacking energy: -151.815
Base-Backbone interact. energy: -0.050
local terms energy: -144.233504
where:
bonds (distance) C4'-P energy: -24.075
bonds (distance) P-C4' energy: -22.076
flat angles C4'-P-C4' energy: -29.349
flat angles P-C4'-P energy: -26.511
tors. eta vs tors. theta energy: -42.222
Dist. restrs. and SS energy: 0.820 (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: 51
Temperature: 1.200000
Total energy: -533.625307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.625307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.229343 (E_RNA)
where:
Base-Base interactions energy: -399.564
where: short stacking energy: -153.646
Base-Backbone interact. energy: -1.232
local terms energy: -143.057930
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -28.767
flat angles C4'-P-C4' energy: -31.620
flat angles P-C4'-P energy: -15.930
tors. eta vs tors. theta energy: -39.823
Dist. restrs. and SS energy: 8.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -513.206817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.206817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.320951 (E_RNA)
where:
Base-Base interactions energy: -371.802
where: short stacking energy: -136.298
Base-Backbone interact. energy: -0.370
local terms energy: -144.149691
where:
bonds (distance) C4'-P energy: -30.356
bonds (distance) P-C4' energy: -23.251
flat angles C4'-P-C4' energy: -28.671
flat angles P-C4'-P energy: -20.443
tors. eta vs tors. theta energy: -41.429
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -494.944732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.944732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.766599 (E_RNA)
where:
Base-Base interactions energy: -366.843
where: short stacking energy: -140.501
Base-Backbone interact. energy: -1.053
local terms energy: -135.870865
where:
bonds (distance) C4'-P energy: -26.033
bonds (distance) P-C4' energy: -26.648
flat angles C4'-P-C4' energy: -21.718
flat angles P-C4'-P energy: -20.758
tors. eta vs tors. theta energy: -40.713
Dist. restrs. and SS energy: 8.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -438.065332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.065332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.256961 (E_RNA)
where:
Base-Base interactions energy: -334.239
where: short stacking energy: -109.699
Base-Backbone interact. energy: -0.671
local terms energy: -108.347079
where:
bonds (distance) C4'-P energy: -25.582
bonds (distance) P-C4' energy: -26.565
flat angles C4'-P-C4' energy: -20.823
flat angles P-C4'-P energy: -11.444
tors. eta vs tors. theta energy: -23.934
Dist. restrs. and SS energy: 5.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -634.987450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.987450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.426408 (E_RNA)
where:
Base-Base interactions energy: -469.024
where: short stacking energy: -178.759
Base-Backbone interact. energy: -0.205
local terms energy: -166.197797
where:
bonds (distance) C4'-P energy: -25.847
bonds (distance) P-C4' energy: -27.895
flat angles C4'-P-C4' energy: -34.839
flat angles P-C4'-P energy: -24.919
tors. eta vs tors. theta energy: -52.697
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -619.772129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.772129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.996632 (E_RNA)
where:
Base-Base interactions energy: -451.739
where: short stacking energy: -168.783
Base-Backbone interact. energy: -0.124
local terms energy: -168.132813
where:
bonds (distance) C4'-P energy: -32.133
bonds (distance) P-C4' energy: -30.307
flat angles C4'-P-C4' energy: -31.258
flat angles P-C4'-P energy: -25.204
tors. eta vs tors. theta energy: -49.231
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -632.075159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.075159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.353641 (E_RNA)
where:
Base-Base interactions energy: -461.010
where: short stacking energy: -177.143
Base-Backbone interact. energy: -0.000
local terms energy: -171.343108
where:
bonds (distance) C4'-P energy: -27.258
bonds (distance) P-C4' energy: -29.871
flat angles C4'-P-C4' energy: -34.119
flat angles P-C4'-P energy: -26.276
tors. eta vs tors. theta energy: -53.818
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -587.528793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.528793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.804197 (E_RNA)
where:
Base-Base interactions energy: -437.292
where: short stacking energy: -160.181
Base-Backbone interact. energy: -0.274
local terms energy: -150.238624
where:
bonds (distance) C4'-P energy: -27.723
bonds (distance) P-C4' energy: -29.313
flat angles C4'-P-C4' energy: -29.255
flat angles P-C4'-P energy: -21.139
tors. eta vs tors. theta energy: -42.810
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -567.146582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.146582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.807910 (E_RNA)
where:
Base-Base interactions energy: -418.259
where: short stacking energy: -158.027
Base-Backbone interact. energy: -0.718
local terms energy: -148.830810
where:
bonds (distance) C4'-P energy: -23.029
bonds (distance) P-C4' energy: -26.780
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -24.646
tors. eta vs tors. theta energy: -43.600
Dist. restrs. and SS energy: 0.661 (S_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: 52
Temperature: 1.150000
Total energy: -564.251889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.251889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.777645 (E_RNA)
where:
Base-Base interactions energy: -411.761
where: short stacking energy: -152.014
Base-Backbone interact. energy: -0.518
local terms energy: -152.498656
where:
bonds (distance) C4'-P energy: -23.214
bonds (distance) P-C4' energy: -28.724
flat angles C4'-P-C4' energy: -30.771
flat angles P-C4'-P energy: -26.369
tors. eta vs tors. theta energy: -43.420
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -539.334631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.334631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.607117 (E_RNA)
where:
Base-Base interactions energy: -391.903
where: short stacking energy: -145.139
Base-Backbone interact. energy: -0.304
local terms energy: -149.399386
where:
bonds (distance) C4'-P energy: -28.125
bonds (distance) P-C4' energy: -28.602
flat angles C4'-P-C4' energy: -26.165
flat angles P-C4'-P energy: -23.788
tors. eta vs tors. theta energy: -42.719
Dist. restrs. and SS energy: 2.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -512.858079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.858079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.507806 (E_RNA)
where:
Base-Base interactions energy: -388.106
where: short stacking energy: -151.655
Base-Backbone interact. energy: -0.943
local terms energy: -131.458690
where:
bonds (distance) C4'-P energy: -29.831
bonds (distance) P-C4' energy: -13.292
flat angles C4'-P-C4' energy: -27.393
flat angles P-C4'-P energy: -20.267
tors. eta vs tors. theta energy: -40.676
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: 9, replica: 9
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -496.179401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.179401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.603358 (E_RNA)
where:
Base-Base interactions energy: -393.542
where: short stacking energy: -138.838
Base-Backbone interact. energy: 0.424
local terms energy: -104.485267
where:
bonds (distance) C4'-P energy: -11.101
bonds (distance) P-C4' energy: -19.669
flat angles C4'-P-C4' energy: -20.717
flat angles P-C4'-P energy: -16.087
tors. eta vs tors. theta energy: -36.912
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -448.204225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.204225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.225036 (E_RNA)
where:
Base-Base interactions energy: -333.041
where: short stacking energy: -121.386
Base-Backbone interact. energy: 0.347
local terms energy: -118.948816
where:
bonds (distance) C4'-P energy: -19.052
bonds (distance) P-C4' energy: -29.286
flat angles C4'-P-C4' energy: -24.224
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -26.834
Dist. restrs. and SS energy: 3.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -642.500281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.500281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.562602 (E_RNA)
where:
Base-Base interactions energy: -469.817
where: short stacking energy: -176.402
Base-Backbone interact. energy: -0.001
local terms energy: -172.744952
where:
bonds (distance) C4'-P energy: -31.111
bonds (distance) P-C4' energy: -28.528
flat angles C4'-P-C4' energy: -34.835
flat angles P-C4'-P energy: -25.627
tors. eta vs tors. theta energy: -52.645
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -643.551191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.551191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.883040 (E_RNA)
where:
Base-Base interactions energy: -467.244
where: short stacking energy: -176.211
Base-Backbone interact. energy: -0.002
local terms energy: -176.637436
where:
bonds (distance) C4'-P energy: -29.713
bonds (distance) P-C4' energy: -29.934
flat angles C4'-P-C4' energy: -37.431
flat angles P-C4'-P energy: -26.938
tors. eta vs tors. theta energy: -52.622
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -615.372821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.372821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.534829 (E_RNA)
where:
Base-Base interactions energy: -461.250
where: short stacking energy: -176.283
Base-Backbone interact. energy: -0.004
local terms energy: -154.280615
where:
bonds (distance) C4'-P energy: -21.208
bonds (distance) P-C4' energy: -28.382
flat angles C4'-P-C4' energy: -30.006
flat angles P-C4'-P energy: -23.242
tors. eta vs tors. theta energy: -51.443
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -576.938263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.938263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.911893 (E_RNA)
where:
Base-Base interactions energy: -426.809
where: short stacking energy: -154.406
Base-Backbone interact. energy: 0.342
local terms energy: -151.444992
where:
bonds (distance) C4'-P energy: -30.008
bonds (distance) P-C4' energy: -28.671
flat angles C4'-P-C4' energy: -31.430
flat angles P-C4'-P energy: -18.977
tors. eta vs tors. theta energy: -42.358
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -570.868310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.868310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.186310 (E_RNA)
where:
Base-Base interactions energy: -423.997
where: short stacking energy: -153.219
Base-Backbone interact. energy: -1.467
local terms energy: -145.722940
where:
bonds (distance) C4'-P energy: -20.639
bonds (distance) P-C4' energy: -27.670
flat angles C4'-P-C4' energy: -34.032
flat angles P-C4'-P energy: -20.399
tors. eta vs tors. theta energy: -42.984
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -557.495375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.495375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.876434 (E_RNA)
where:
Base-Base interactions energy: -419.282
where: short stacking energy: -156.981
Base-Backbone interact. energy: -0.244
local terms energy: -138.350460
where:
bonds (distance) C4'-P energy: -18.992
bonds (distance) P-C4' energy: -24.285
flat angles C4'-P-C4' energy: -33.360
flat angles P-C4'-P energy: -20.159
tors. eta vs tors. theta energy: -41.555
Dist. restrs. and SS energy: 0.381 (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: 1
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -524.237369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.237369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.465979 (E_RNA)
where:
Base-Base interactions energy: -390.970
where: short stacking energy: -139.401
Base-Backbone interact. energy: 0.712
local terms energy: -139.207861
where:
bonds (distance) C4'-P energy: -26.803
bonds (distance) P-C4' energy: -19.426
flat angles C4'-P-C4' energy: -29.219
flat angles P-C4'-P energy: -22.019
tors. eta vs tors. theta energy: -41.740
Dist. restrs. and SS energy: 5.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -506.135162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.135162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.576693 (E_RNA)
where:
Base-Base interactions energy: -369.851
where: short stacking energy: -139.393
Base-Backbone interact. energy: -0.578
local terms energy: -141.148327
where:
bonds (distance) C4'-P energy: -24.442
bonds (distance) P-C4' energy: -29.251
flat angles C4'-P-C4' energy: -27.415
flat angles P-C4'-P energy: -20.802
tors. eta vs tors. theta energy: -39.239
Dist. restrs. and SS energy: 5.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -514.767424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.767424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.788168 (E_RNA)
where:
Base-Base interactions energy: -382.782
where: short stacking energy: -145.496
Base-Backbone interact. energy: -1.073
local terms energy: -138.933048
where:
bonds (distance) C4'-P energy: -22.234
bonds (distance) P-C4' energy: -21.733
flat angles C4'-P-C4' energy: -27.985
flat angles P-C4'-P energy: -24.079
tors. eta vs tors. theta energy: -42.903
Dist. restrs. and SS energy: 8.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -453.111750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.111750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.667968 (E_RNA)
where:
Base-Base interactions energy: -351.771
where: short stacking energy: -130.617
Base-Backbone interact. energy: 2.685
local terms energy: -107.321351
where:
bonds (distance) C4'-P energy: -22.075
bonds (distance) P-C4' energy: -27.239
flat angles C4'-P-C4' energy: -22.089
flat angles P-C4'-P energy: -8.543
tors. eta vs tors. theta energy: -27.375
Dist. restrs. and SS energy: 1.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -641.089895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.089895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.205872 (E_RNA)
where:
Base-Base interactions energy: -469.318
where: short stacking energy: -179.786
Base-Backbone interact. energy: -0.239
local terms energy: -171.648989
where:
bonds (distance) C4'-P energy: -24.458
bonds (distance) P-C4' energy: -31.956
flat angles C4'-P-C4' energy: -35.748
flat angles P-C4'-P energy: -25.512
tors. eta vs tors. theta energy: -53.974
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -630.891566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.891566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.088011 (E_RNA)
where:
Base-Base interactions energy: -463.544
where: short stacking energy: -179.999
Base-Backbone interact. energy: -0.000
local terms energy: -167.543937
where:
bonds (distance) C4'-P energy: -27.601
bonds (distance) P-C4' energy: -30.690
flat angles C4'-P-C4' energy: -32.161
flat angles P-C4'-P energy: -27.117
tors. eta vs tors. theta energy: -49.975
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -615.302866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.302866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.802834 (E_RNA)
where:
Base-Base interactions energy: -450.214
where: short stacking energy: -167.297
Base-Backbone interact. energy: -0.001
local terms energy: -165.587847
where:
bonds (distance) C4'-P energy: -24.529
bonds (distance) P-C4' energy: -32.201
flat angles C4'-P-C4' energy: -32.459
flat angles P-C4'-P energy: -24.589
tors. eta vs tors. theta energy: -51.810
Dist. restrs. and SS energy: 0.500 (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: 3
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -575.935967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.935967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.352104 (E_RNA)
where:
Base-Base interactions energy: -425.763
where: short stacking energy: -152.987
Base-Backbone interact. energy: -0.044
local terms energy: -150.545142
where:
bonds (distance) C4'-P energy: -24.763
bonds (distance) P-C4' energy: -31.462
flat angles C4'-P-C4' energy: -30.983
flat angles P-C4'-P energy: -22.082
tors. eta vs tors. theta energy: -41.254
Dist. restrs. and SS energy: 0.416 (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: 6
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -571.003595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.003595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.543851 (E_RNA)
where:
Base-Base interactions energy: -421.938
where: short stacking energy: -154.255
Base-Backbone interact. energy: -1.421
local terms energy: -148.184544
where:
bonds (distance) C4'-P energy: -15.537
bonds (distance) P-C4' energy: -32.580
flat angles C4'-P-C4' energy: -34.746
flat angles P-C4'-P energy: -24.268
tors. eta vs tors. theta energy: -41.054
Dist. restrs. and SS energy: 0.540 (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: 7
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -573.042342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.042342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.518957 (E_RNA)
where:
Base-Base interactions energy: -418.644
where: short stacking energy: -154.102
Base-Backbone interact. energy: 0.326
local terms energy: -155.200655
where:
bonds (distance) C4'-P energy: -24.865
bonds (distance) P-C4' energy: -29.972
flat angles C4'-P-C4' energy: -31.454
flat angles P-C4'-P energy: -26.926
tors. eta vs tors. theta energy: -41.983
Dist. restrs. and SS energy: 0.477 (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: 1
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -566.815511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.815511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.164880 (E_RNA)
where:
Base-Base interactions energy: -416.832
where: short stacking energy: -147.222
Base-Backbone interact. energy: -0.201
local terms energy: -150.131912
where:
bonds (distance) C4'-P energy: -29.173
bonds (distance) P-C4' energy: -26.533
flat angles C4'-P-C4' energy: -26.753
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -44.494
Dist. restrs. and SS energy: 0.349 (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: 9
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -501.447130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.447130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.193915 (E_RNA)
where:
Base-Base interactions energy: -373.289
where: short stacking energy: -141.145
Base-Backbone interact. energy: -0.687
local terms energy: -134.218005
where:
bonds (distance) C4'-P energy: -22.649
bonds (distance) P-C4' energy: -21.920
flat angles C4'-P-C4' energy: -30.333
flat angles P-C4'-P energy: -18.663
tors. eta vs tors. theta energy: -40.653
Dist. restrs. and SS energy: 6.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -445.959185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.959185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.764820 (E_RNA)
where:
Base-Base interactions energy: -342.665
where: short stacking energy: -122.211
Base-Backbone interact. energy: 3.459
local terms energy: -111.700159
where:
bonds (distance) C4'-P energy: -24.647
bonds (distance) P-C4' energy: -25.195
flat angles C4'-P-C4' energy: -23.359
flat angles P-C4'-P energy: -12.681
tors. eta vs tors. theta energy: -25.818
Dist. restrs. and SS energy: 4.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -503.991326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.991326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.290665 (E_RNA)
where:
Base-Base interactions energy: -392.897
where: short stacking energy: -146.610
Base-Backbone interact. energy: -0.051
local terms energy: -116.342818
where:
bonds (distance) C4'-P energy: -20.899
bonds (distance) P-C4' energy: -19.985
flat angles C4'-P-C4' energy: -24.938
flat angles P-C4'-P energy: -10.588
tors. eta vs tors. theta energy: -39.932
Dist. restrs. and SS energy: 5.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -639.164314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.164314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.238696 (E_RNA)
where:
Base-Base interactions energy: -477.090
where: short stacking energy: -183.040
Base-Backbone interact. energy: -0.789
local terms energy: -161.358900
where:
bonds (distance) C4'-P energy: -27.415
bonds (distance) P-C4' energy: -23.335
flat angles C4'-P-C4' energy: -33.229
flat angles P-C4'-P energy: -22.636
tors. eta vs tors. theta energy: -54.743
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -624.325628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.325628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.601715 (E_RNA)
where:
Base-Base interactions energy: -461.338
where: short stacking energy: -177.364
Base-Backbone interact. energy: -0.004
local terms energy: -163.259499
where:
bonds (distance) C4'-P energy: -24.810
bonds (distance) P-C4' energy: -29.658
flat angles C4'-P-C4' energy: -33.930
flat angles P-C4'-P energy: -23.669
tors. eta vs tors. theta energy: -51.192
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -628.813173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.813173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.149309 (E_RNA)
where:
Base-Base interactions energy: -463.377
where: short stacking energy: -180.553
Base-Backbone interact. energy: -0.002
local terms energy: -165.770613
where:
bonds (distance) C4'-P energy: -27.785
bonds (distance) P-C4' energy: -32.654
flat angles C4'-P-C4' energy: -30.360
flat angles P-C4'-P energy: -26.428
tors. eta vs tors. theta energy: -48.542
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -581.585176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.585176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.975915 (E_RNA)
where:
Base-Base interactions energy: -432.370
where: short stacking energy: -161.386
Base-Backbone interact. energy: -0.117
local terms energy: -149.488742
where:
bonds (distance) C4'-P energy: -22.554
bonds (distance) P-C4' energy: -29.142
flat angles C4'-P-C4' energy: -32.147
flat angles P-C4'-P energy: -22.621
tors. eta vs tors. theta energy: -43.024
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -560.550124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.550124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.737735 (E_RNA)
where:
Base-Base interactions energy: -421.205
where: short stacking energy: -157.277
Base-Backbone interact. energy: 0.961
local terms energy: -143.493532
where:
bonds (distance) C4'-P energy: -19.018
bonds (distance) P-C4' energy: -26.863
flat angles C4'-P-C4' energy: -32.039
flat angles P-C4'-P energy: -23.825
tors. eta vs tors. theta energy: -41.749
Dist. restrs. and SS energy: 3.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -558.074824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.074824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.285352 (E_RNA)
where:
Base-Base interactions energy: -416.221
where: short stacking energy: -153.263
Base-Backbone interact. energy: 0.249
local terms energy: -143.313858
where:
bonds (distance) C4'-P energy: -28.735
bonds (distance) P-C4' energy: -23.305
flat angles C4'-P-C4' energy: -28.028
flat angles P-C4'-P energy: -20.314
tors. eta vs tors. theta energy: -42.932
Dist. restrs. and SS energy: 1.211 (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: 55
Temperature: 1.200000
Total energy: -542.556094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.556094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.626761 (E_RNA)
where:
Base-Base interactions energy: -416.761
where: short stacking energy: -158.249
Base-Backbone interact. energy: -0.421
local terms energy: -131.444249
where:
bonds (distance) C4'-P energy: -16.729
bonds (distance) P-C4' energy: -19.096
flat angles C4'-P-C4' energy: -35.554
flat angles P-C4'-P energy: -18.564
tors. eta vs tors. theta energy: -41.500
Dist. restrs. and SS energy: 6.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -514.542098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.542098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.976298 (E_RNA)
where:
Base-Base interactions energy: -367.679
where: short stacking energy: -135.843
Base-Backbone interact. energy: -0.556
local terms energy: -148.741620
where:
bonds (distance) C4'-P energy: -27.872
bonds (distance) P-C4' energy: -30.627
flat angles C4'-P-C4' energy: -28.959
flat angles P-C4'-P energy: -20.038
tors. eta vs tors. theta energy: -41.246
Dist. restrs. and SS energy: 2.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -468.574292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.574292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.235268 (E_RNA)
where:
Base-Base interactions energy: -346.375
where: short stacking energy: -122.772
Base-Backbone interact. energy: 0.249
local terms energy: -129.138449
where:
bonds (distance) C4'-P energy: -30.624
bonds (distance) P-C4' energy: -30.224
flat angles C4'-P-C4' energy: -25.908
flat angles P-C4'-P energy: -15.411
tors. eta vs tors. theta energy: -26.973
Dist. restrs. and SS energy: 2.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.029 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -515.994455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.994455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.031001 (E_RNA)
where:
Base-Base interactions energy: -386.321
where: short stacking energy: -141.152
Base-Backbone interact. energy: 1.553
local terms energy: -132.263033
where:
bonds (distance) C4'-P energy: -24.337
bonds (distance) P-C4' energy: -23.691
flat angles C4'-P-C4' energy: -16.755
flat angles P-C4'-P energy: -22.181
tors. eta vs tors. theta energy: -45.299
Dist. restrs. and SS energy: 1.037 (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: 8
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -634.406824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.406824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.511392 (E_RNA)
where:
Base-Base interactions energy: -465.849
where: short stacking energy: -179.283
Base-Backbone interact. energy: -0.024
local terms energy: -168.637872
where:
bonds (distance) C4'-P energy: -26.439
bonds (distance) P-C4' energy: -33.743
flat angles C4'-P-C4' energy: -29.783
flat angles P-C4'-P energy: -26.019
tors. eta vs tors. theta energy: -52.654
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -629.482052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.482052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.754249 (E_RNA)
where:
Base-Base interactions energy: -461.339
where: short stacking energy: -171.702
Base-Backbone interact. energy: -0.002
local terms energy: -168.789384
where:
bonds (distance) C4'-P energy: -28.309
bonds (distance) P-C4' energy: -34.823
flat angles C4'-P-C4' energy: -30.383
flat angles P-C4'-P energy: -23.006
tors. eta vs tors. theta energy: -52.269
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -627.755419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.755419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.052436 (E_RNA)
where:
Base-Base interactions energy: -453.649
where: short stacking energy: -171.317
Base-Backbone interact. energy: -0.001
local terms energy: -174.402575
where:
bonds (distance) C4'-P energy: -29.918
bonds (distance) P-C4' energy: -33.149
flat angles C4'-P-C4' energy: -32.103
flat angles P-C4'-P energy: -25.986
tors. eta vs tors. theta energy: -53.248
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -572.213416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.213416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.844273 (E_RNA)
where:
Base-Base interactions energy: -420.310
where: short stacking energy: -150.429
Base-Backbone interact. energy: -0.786
local terms energy: -151.748038
where:
bonds (distance) C4'-P energy: -27.926
bonds (distance) P-C4' energy: -28.983
flat angles C4'-P-C4' energy: -32.124
flat angles P-C4'-P energy: -20.745
tors. eta vs tors. theta energy: -41.971
Dist. restrs. and SS energy: 0.631 (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: 1
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -554.056204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.056204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.229866 (E_RNA)
where:
Base-Base interactions energy: -407.900
where: short stacking energy: -148.913
Base-Backbone interact. energy: -0.561
local terms energy: -150.768548
where:
bonds (distance) C4'-P energy: -28.063
bonds (distance) P-C4' energy: -22.389
flat angles C4'-P-C4' energy: -34.315
flat angles P-C4'-P energy: -22.505
tors. eta vs tors. theta energy: -43.496
Dist. restrs. and SS energy: 5.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -555.478867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.478867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.742254 (E_RNA)
where:
Base-Base interactions energy: -409.197
where: short stacking energy: -150.682
Base-Backbone interact. energy: -0.055
local terms energy: -146.489930
where:
bonds (distance) C4'-P energy: -24.095
bonds (distance) P-C4' energy: -23.543
flat angles C4'-P-C4' energy: -34.656
flat angles P-C4'-P energy: -23.273
tors. eta vs tors. theta energy: -40.922
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -510.119772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.119772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.770569 (E_RNA)
where:
Base-Base interactions energy: -372.420
where: short stacking energy: -145.812
Base-Backbone interact. energy: -0.471
local terms energy: -138.879802
where:
bonds (distance) C4'-P energy: -24.257
bonds (distance) P-C4' energy: -30.711
flat angles C4'-P-C4' energy: -24.541
flat angles P-C4'-P energy: -15.917
tors. eta vs tors. theta energy: -43.453
Dist. restrs. and SS energy: 1.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -533.710176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.710176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.207978 (E_RNA)
where:
Base-Base interactions energy: -397.372
where: short stacking energy: -145.805
Base-Backbone interact. energy: 1.631
local terms energy: -139.466784
where:
bonds (distance) C4'-P energy: -24.220
bonds (distance) P-C4' energy: -26.822
flat angles C4'-P-C4' energy: -23.107
flat angles P-C4'-P energy: -24.350
tors. eta vs tors. theta energy: -40.968
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -519.467074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.467074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.989940 (E_RNA)
where:
Base-Base interactions energy: -381.613
where: short stacking energy: -143.126
Base-Backbone interact. energy: -0.513
local terms energy: -140.863901
where:
bonds (distance) C4'-P energy: -25.561
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -25.763
flat angles P-C4'-P energy: -15.819
tors. eta vs tors. theta energy: -44.464
Dist. restrs. and SS energy: 3.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -428.559095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.559095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.752568 (E_RNA)
where:
Base-Base interactions energy: -338.021
where: short stacking energy: -118.545
Base-Backbone interact. energy: -1.478
local terms energy: -95.254286
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -10.614
flat angles C4'-P-C4' energy: -25.023
flat angles P-C4'-P energy: -9.061
tors. eta vs tors. theta energy: -26.073
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: 1, replica: 8
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -638.844123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.844123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.257541 (E_RNA)
where:
Base-Base interactions energy: -457.582
where: short stacking energy: -173.610
Base-Backbone interact. energy: -0.001
local terms energy: -181.674403
where:
bonds (distance) C4'-P energy: -29.087
bonds (distance) P-C4' energy: -35.447
flat angles C4'-P-C4' energy: -34.512
flat angles P-C4'-P energy: -28.006
tors. eta vs tors. theta energy: -54.623
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -634.744203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.744203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.951302 (E_RNA)
where:
Base-Base interactions energy: -464.309
where: short stacking energy: -178.482
Base-Backbone interact. energy: -0.165
local terms energy: -170.477128
where:
bonds (distance) C4'-P energy: -33.187
bonds (distance) P-C4' energy: -25.728
flat angles C4'-P-C4' energy: -32.517
flat angles P-C4'-P energy: -26.265
tors. eta vs tors. theta energy: -52.780
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -619.458698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.458698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.734576 (E_RNA)
where:
Base-Base interactions energy: -454.403
where: short stacking energy: -174.238
Base-Backbone interact. energy: -0.001
local terms energy: -165.330395
where:
bonds (distance) C4'-P energy: -25.467
bonds (distance) P-C4' energy: -28.940
flat angles C4'-P-C4' energy: -36.336
flat angles P-C4'-P energy: -24.672
tors. eta vs tors. theta energy: -49.916
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -559.157673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.157673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.580159 (E_RNA)
where:
Base-Base interactions energy: -415.784
where: short stacking energy: -154.733
Base-Backbone interact. energy: -0.582
local terms energy: -147.214669
where:
bonds (distance) C4'-P energy: -23.072
bonds (distance) P-C4' energy: -27.833
flat angles C4'-P-C4' energy: -32.011
flat angles P-C4'-P energy: -22.786
tors. eta vs tors. theta energy: -41.513
Dist. restrs. and SS energy: 4.422 (S_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: 57
Temperature: 1.100000
Total energy: -581.765483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.765483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.339043 (E_RNA)
where:
Base-Base interactions energy: -429.910
where: short stacking energy: -159.783
Base-Backbone interact. energy: 0.462
local terms energy: -152.891209
where:
bonds (distance) C4'-P energy: -28.910
bonds (distance) P-C4' energy: -32.610
flat angles C4'-P-C4' energy: -28.465
flat angles P-C4'-P energy: -22.552
tors. eta vs tors. theta energy: -40.353
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -507.440303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.440303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.492351 (E_RNA)
where:
Base-Base interactions energy: -376.899
where: short stacking energy: -140.963
Base-Backbone interact. energy: 0.948
local terms energy: -139.541153
where:
bonds (distance) C4'-P energy: -25.841
bonds (distance) P-C4' energy: -26.305
flat angles C4'-P-C4' energy: -24.053
flat angles P-C4'-P energy: -22.596
tors. eta vs tors. theta energy: -40.746
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: 7, replica: 3
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -563.185661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.185661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.330845 (E_RNA)
where:
Base-Base interactions energy: -411.561
where: short stacking energy: -142.275
Base-Backbone interact. energy: -0.343
local terms energy: -151.427198
where:
bonds (distance) C4'-P energy: -29.383
bonds (distance) P-C4' energy: -26.532
flat angles C4'-P-C4' energy: -32.796
flat angles P-C4'-P energy: -19.949
tors. eta vs tors. theta energy: -42.768
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -546.901349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.901349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.134060 (E_RNA)
where:
Base-Base interactions energy: -403.222
where: short stacking energy: -151.477
Base-Backbone interact. energy: 1.738
local terms energy: -146.649891
where:
bonds (distance) C4'-P energy: -28.762
bonds (distance) P-C4' energy: -21.074
flat angles C4'-P-C4' energy: -32.759
flat angles P-C4'-P energy: -21.902
tors. eta vs tors. theta energy: -42.153
Dist. restrs. and SS energy: 1.233 (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: 5
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -515.320344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.320344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.597138 (E_RNA)
where:
Base-Base interactions energy: -385.692
where: short stacking energy: -140.484
Base-Backbone interact. energy: -0.983
local terms energy: -131.921585
where:
bonds (distance) C4'-P energy: -23.981
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -22.003
flat angles P-C4'-P energy: -17.381
tors. eta vs tors. theta energy: -40.498
Dist. restrs. and SS energy: 3.277 (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: 57
Temperature: 1.350000
Total energy: -436.335718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.335718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.677512 (E_RNA)
where:
Base-Base interactions energy: -313.369
where: short stacking energy: -109.041
Base-Backbone interact. energy: -0.209
local terms energy: -128.284772
where:
bonds (distance) C4'-P energy: -22.969
bonds (distance) P-C4' energy: -24.502
flat angles C4'-P-C4' energy: -33.121
flat angles P-C4'-P energy: -19.938
tors. eta vs tors. theta energy: -27.756
Dist. restrs. and SS energy: 4.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -640.863565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.863565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.912690 (E_RNA)
where:
Base-Base interactions energy: -468.102
where: short stacking energy: -178.625
Base-Backbone interact. energy: -0.240
local terms energy: -172.570840
where:
bonds (distance) C4'-P energy: -30.905
bonds (distance) P-C4' energy: -28.660
flat angles C4'-P-C4' energy: -32.919
flat angles P-C4'-P energy: -27.380
tors. eta vs tors. theta energy: -52.707
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -629.760586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.760586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.844218 (E_RNA)
where:
Base-Base interactions energy: -462.216
where: short stacking energy: -176.615
Base-Backbone interact. energy: -0.211
local terms energy: -167.417052
where:
bonds (distance) C4'-P energy: -29.991
bonds (distance) P-C4' energy: -26.959
flat angles C4'-P-C4' energy: -33.276
flat angles P-C4'-P energy: -25.234
tors. eta vs tors. theta energy: -51.956
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -615.471853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.471853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.641522 (E_RNA)
where:
Base-Base interactions energy: -457.385
where: short stacking energy: -172.795
Base-Backbone interact. energy: -0.003
local terms energy: -158.253913
where:
bonds (distance) C4'-P energy: -27.512
bonds (distance) P-C4' energy: -23.675
flat angles C4'-P-C4' energy: -32.011
flat angles P-C4'-P energy: -25.273
tors. eta vs tors. theta energy: -49.783
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -555.798820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.798820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.296422 (E_RNA)
where:
Base-Base interactions energy: -417.559
where: short stacking energy: -148.645
Base-Backbone interact. energy: 1.005
local terms energy: -139.742133
where:
bonds (distance) C4'-P energy: -25.046
bonds (distance) P-C4' energy: -24.746
flat angles C4'-P-C4' energy: -28.388
flat angles P-C4'-P energy: -16.736
tors. eta vs tors. theta energy: -44.827
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -557.743336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.743336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.422760 (E_RNA)
where:
Base-Base interactions energy: -404.904
where: short stacking energy: -149.653
Base-Backbone interact. energy: -0.975
local terms energy: -152.543302
where:
bonds (distance) C4'-P energy: -31.701
bonds (distance) P-C4' energy: -25.316
flat angles C4'-P-C4' energy: -31.783
flat angles P-C4'-P energy: -24.581
tors. eta vs tors. theta energy: -39.162
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -518.072144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.072144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.437332 (E_RNA)
where:
Base-Base interactions energy: -388.957
where: short stacking energy: -149.745
Base-Backbone interact. energy: -0.849
local terms energy: -138.631670
where:
bonds (distance) C4'-P energy: -24.113
bonds (distance) P-C4' energy: -27.998
flat angles C4'-P-C4' energy: -25.627
flat angles P-C4'-P energy: -19.727
tors. eta vs tors. theta energy: -41.166
Dist. restrs. and SS energy: 10.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -555.987958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.987958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.827681 (E_RNA)
where:
Base-Base interactions energy: -413.684
where: short stacking energy: -152.876
Base-Backbone interact. energy: 3.480
local terms energy: -146.622910
where:
bonds (distance) C4'-P energy: -23.502
bonds (distance) P-C4' energy: -27.047
flat angles C4'-P-C4' energy: -34.644
flat angles P-C4'-P energy: -20.574
tors. eta vs tors. theta energy: -40.856
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -537.527790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.527790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.605725 (E_RNA)
where:
Base-Base interactions energy: -415.351
where: short stacking energy: -155.737
Base-Backbone interact. energy: 0.904
local terms energy: -125.159164
where:
bonds (distance) C4'-P energy: -26.374
bonds (distance) P-C4' energy: -21.948
flat angles C4'-P-C4' energy: -25.700
flat angles P-C4'-P energy: -15.991
tors. eta vs tors. theta energy: -35.146
Dist. restrs. and SS energy: 2.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -461.986913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.986913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.343953 (E_RNA)
where:
Base-Base interactions energy: -347.510
where: short stacking energy: -120.849
Base-Backbone interact. energy: 2.564
local terms energy: -120.397379
where:
bonds (distance) C4'-P energy: -25.293
bonds (distance) P-C4' energy: -23.692
flat angles C4'-P-C4' energy: -27.084
flat angles P-C4'-P energy: -16.143
tors. eta vs tors. theta energy: -28.186
Dist. restrs. and SS energy: 3.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -497.482926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.482926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.445923 (E_RNA)
where:
Base-Base interactions energy: -368.321
where: short stacking energy: -136.277
Base-Backbone interact. energy: -1.367
local terms energy: -135.758044
where:
bonds (distance) C4'-P energy: -31.266
bonds (distance) P-C4' energy: -25.943
flat angles C4'-P-C4' energy: -19.377
flat angles P-C4'-P energy: -17.626
tors. eta vs tors. theta energy: -41.546
Dist. restrs. and SS energy: 7.963 (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: 2
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -639.466376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.466376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.655822 (E_RNA)
where:
Base-Base interactions energy: -467.633
where: short stacking energy: -178.772
Base-Backbone interact. energy: -0.002
local terms energy: -172.020988
where:
bonds (distance) C4'-P energy: -29.600
bonds (distance) P-C4' energy: -31.185
flat angles C4'-P-C4' energy: -33.564
flat angles P-C4'-P energy: -25.648
tors. eta vs tors. theta energy: -52.024
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -642.354284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.354284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.451086 (E_RNA)
where:
Base-Base interactions energy: -462.096
where: short stacking energy: -174.608
Base-Backbone interact. energy: -0.156
local terms energy: -180.198575
where:
bonds (distance) C4'-P energy: -28.853
bonds (distance) P-C4' energy: -34.601
flat angles C4'-P-C4' energy: -37.161
flat angles P-C4'-P energy: -27.551
tors. eta vs tors. theta energy: -52.032
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -615.166603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.166603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.305014 (E_RNA)
where:
Base-Base interactions energy: -449.932
where: short stacking energy: -174.163
Base-Backbone interact. energy: -0.292
local terms energy: -165.080778
where:
bonds (distance) C4'-P energy: -27.573
bonds (distance) P-C4' energy: -29.867
flat angles C4'-P-C4' energy: -32.040
flat angles P-C4'-P energy: -26.404
tors. eta vs tors. theta energy: -49.196
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -573.134002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.134002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.705768 (E_RNA)
where:
Base-Base interactions energy: -430.254
where: short stacking energy: -161.594
Base-Backbone interact. energy: -0.608
local terms energy: -142.843277
where:
bonds (distance) C4'-P energy: -23.664
bonds (distance) P-C4' energy: -25.514
flat angles C4'-P-C4' energy: -31.579
flat angles P-C4'-P energy: -18.966
tors. eta vs tors. theta energy: -43.121
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -549.078600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.078600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.985794 (E_RNA)
where:
Base-Base interactions energy: -403.431
where: short stacking energy: -150.042
Base-Backbone interact. energy: -0.427
local terms energy: -148.127887
where:
bonds (distance) C4'-P energy: -29.486
bonds (distance) P-C4' energy: -27.476
flat angles C4'-P-C4' energy: -26.006
flat angles P-C4'-P energy: -23.185
tors. eta vs tors. theta energy: -41.974
Dist. restrs. and SS energy: 2.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -559.666198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.666198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.530082 (E_RNA)
where:
Base-Base interactions energy: -422.998
where: short stacking energy: -159.250
Base-Backbone interact. energy: -0.424
local terms energy: -137.108696
where:
bonds (distance) C4'-P energy: -22.804
bonds (distance) P-C4' energy: -24.612
flat angles C4'-P-C4' energy: -30.594
flat angles P-C4'-P energy: -17.695
tors. eta vs tors. theta energy: -41.404
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -503.977797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.977797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.076376 (E_RNA)
where:
Base-Base interactions energy: -378.907
where: short stacking energy: -142.690
Base-Backbone interact. energy: 2.649
local terms energy: -136.818062
where:
bonds (distance) C4'-P energy: -23.413
bonds (distance) P-C4' energy: -24.979
flat angles C4'-P-C4' energy: -31.775
flat angles P-C4'-P energy: -13.582
tors. eta vs tors. theta energy: -43.069
Dist. restrs. and SS energy: 9.099 (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: 3
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -540.679445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.679445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.303739 (E_RNA)
where:
Base-Base interactions energy: -397.155
where: short stacking energy: -150.822
Base-Backbone interact. energy: -0.913
local terms energy: -143.235502
where:
bonds (distance) C4'-P energy: -27.177
bonds (distance) P-C4' energy: -28.019
flat angles C4'-P-C4' energy: -30.059
flat angles P-C4'-P energy: -17.122
tors. eta vs tors. theta energy: -40.860
Dist. restrs. and SS energy: 0.624 (S_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: 59
Temperature: 1.300000
Total energy: -455.824627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.824627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.737633 (E_RNA)
where:
Base-Base interactions energy: -343.025
where: short stacking energy: -119.304
Base-Backbone interact. energy: 3.440
local terms energy: -119.152391
where:
bonds (distance) C4'-P energy: -25.082
bonds (distance) P-C4' energy: -21.776
flat angles C4'-P-C4' energy: -27.403
flat angles P-C4'-P energy: -17.865
tors. eta vs tors. theta energy: -27.027
Dist. restrs. and SS energy: 2.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -498.950407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.950407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.935810 (E_RNA)
where:
Base-Base interactions energy: -369.022
where: short stacking energy: -144.128
Base-Backbone interact. energy: 1.647
local terms energy: -137.560902
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -25.906
flat angles C4'-P-C4' energy: -27.967
flat angles P-C4'-P energy: -17.498
tors. eta vs tors. theta energy: -37.856
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: 1, replica: 2
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -645.932910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.932910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.304167 (E_RNA)
where:
Base-Base interactions energy: -474.985
where: short stacking energy: -180.313
Base-Backbone interact. energy: -0.000
local terms energy: -171.319031
where:
bonds (distance) C4'-P energy: -32.265
bonds (distance) P-C4' energy: -26.285
flat angles C4'-P-C4' energy: -36.115
flat angles P-C4'-P energy: -22.916
tors. eta vs tors. theta energy: -53.738
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -639.198764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.198764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.529769 (E_RNA)
where:
Base-Base interactions energy: -474.690
where: short stacking energy: -182.429
Base-Backbone interact. energy: -0.001
local terms energy: -164.839111
where:
bonds (distance) C4'-P energy: -22.947
bonds (distance) P-C4' energy: -27.735
flat angles C4'-P-C4' energy: -33.797
flat angles P-C4'-P energy: -26.810
tors. eta vs tors. theta energy: -53.550
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -608.827498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.827498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.946983 (E_RNA)
where:
Base-Base interactions energy: -460.537
where: short stacking energy: -176.204
Base-Backbone interact. energy: -0.066
local terms energy: -150.310207
where:
bonds (distance) C4'-P energy: -21.315
bonds (distance) P-C4' energy: -23.854
flat angles C4'-P-C4' energy: -31.782
flat angles P-C4'-P energy: -22.824
tors. eta vs tors. theta energy: -50.535
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -578.233807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.233807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.589292 (E_RNA)
where:
Base-Base interactions energy: -420.299
where: short stacking energy: -153.039
Base-Backbone interact. energy: -0.221
local terms energy: -158.069434
where:
bonds (distance) C4'-P energy: -30.608
bonds (distance) P-C4' energy: -24.747
flat angles C4'-P-C4' energy: -33.621
flat angles P-C4'-P energy: -26.697
tors. eta vs tors. theta energy: -42.398
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -559.769533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.769533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.176244 (E_RNA)
where:
Base-Base interactions energy: -413.270
where: short stacking energy: -161.646
Base-Backbone interact. energy: 1.139
local terms energy: -150.663087
where:
bonds (distance) C4'-P energy: -24.696
bonds (distance) P-C4' energy: -26.013
flat angles C4'-P-C4' energy: -33.269
flat angles P-C4'-P energy: -23.491
tors. eta vs tors. theta energy: -43.195
Dist. restrs. and SS energy: 2.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -550.857324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.857324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.425372 (E_RNA)
where:
Base-Base interactions energy: -404.789
where: short stacking energy: -150.165
Base-Backbone interact. energy: -0.188
local terms energy: -146.447983
where:
bonds (distance) C4'-P energy: -21.189
bonds (distance) P-C4' energy: -28.937
flat angles C4'-P-C4' energy: -25.407
flat angles P-C4'-P energy: -24.146
tors. eta vs tors. theta energy: -46.769
Dist. restrs. and SS energy: 0.568 (S_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: 60
Temperature: 1.200000
Total energy: -543.284636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.284636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.131695 (E_RNA)
where:
Base-Base interactions energy: -399.056
where: short stacking energy: -153.292
Base-Backbone interact. energy: 0.628
local terms energy: -146.703406
where:
bonds (distance) C4'-P energy: -23.631
bonds (distance) P-C4' energy: -29.673
flat angles C4'-P-C4' energy: -30.705
flat angles P-C4'-P energy: -22.555
tors. eta vs tors. theta energy: -40.140
Dist. restrs. and SS energy: 1.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -495.346561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.346561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.248754 (E_RNA)
where:
Base-Base interactions energy: -360.689
where: short stacking energy: -139.396
Base-Backbone interact. energy: -1.019
local terms energy: -138.541110
where:
bonds (distance) C4'-P energy: -24.759
bonds (distance) P-C4' energy: -27.522
flat angles C4'-P-C4' energy: -28.673
flat angles P-C4'-P energy: -16.949
tors. eta vs tors. theta energy: -40.638
Dist. restrs. and SS energy: 4.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -504.795034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.795034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.285166 (E_RNA)
where:
Base-Base interactions energy: -375.029
where: short stacking energy: -144.482
Base-Backbone interact. energy: -1.249
local terms energy: -132.006704
where:
bonds (distance) C4'-P energy: -25.069
bonds (distance) P-C4' energy: -22.048
flat angles C4'-P-C4' energy: -28.339
flat angles P-C4'-P energy: -17.731
tors. eta vs tors. theta energy: -38.820
Dist. restrs. and SS energy: 3.490 (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: 60
Temperature: 1.350000
Total energy: -447.034994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.034994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.790824 (E_RNA)
where:
Base-Base interactions energy: -344.093
where: short stacking energy: -120.263
Base-Backbone interact. energy: 0.141
local terms energy: -109.838449
where:
bonds (distance) C4'-P energy: -13.016
bonds (distance) P-C4' energy: -27.854
flat angles C4'-P-C4' energy: -26.430
flat angles P-C4'-P energy: -15.838
tors. eta vs tors. theta energy: -26.701
Dist. restrs. and SS energy: 6.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -636.699377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.699377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.993966 (E_RNA)
where:
Base-Base interactions energy: -458.392
where: short stacking energy: -172.140
Base-Backbone interact. energy: -0.213
local terms energy: -178.388918
where:
bonds (distance) C4'-P energy: -31.275
bonds (distance) P-C4' energy: -34.893
flat angles C4'-P-C4' energy: -36.651
flat angles P-C4'-P energy: -22.486
tors. eta vs tors. theta energy: -53.085
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -617.736592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.736592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.975280 (E_RNA)
where:
Base-Base interactions energy: -458.103
where: short stacking energy: -174.902
Base-Backbone interact. energy: -0.133
local terms energy: -159.739357
where:
bonds (distance) C4'-P energy: -27.873
bonds (distance) P-C4' energy: -27.035
flat angles C4'-P-C4' energy: -35.451
flat angles P-C4'-P energy: -19.071
tors. eta vs tors. theta energy: -50.310
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -638.298887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.298887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.377550 (E_RNA)
where:
Base-Base interactions energy: -462.511
where: short stacking energy: -175.629
Base-Backbone interact. energy: -0.592
local terms energy: -175.274615
where:
bonds (distance) C4'-P energy: -26.906
bonds (distance) P-C4' energy: -34.387
flat angles C4'-P-C4' energy: -34.773
flat angles P-C4'-P energy: -27.438
tors. eta vs tors. theta energy: -51.771
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -568.625170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.625170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.629371 (E_RNA)
where:
Base-Base interactions energy: -424.824
where: short stacking energy: -156.640
Base-Backbone interact. energy: 0.319
local terms energy: -145.124864
where:
bonds (distance) C4'-P energy: -30.343
bonds (distance) P-C4' energy: -24.839
flat angles C4'-P-C4' energy: -30.637
flat angles P-C4'-P energy: -16.348
tors. eta vs tors. theta energy: -42.958
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -578.906434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.906434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.243475 (E_RNA)
where:
Base-Base interactions energy: -422.613
where: short stacking energy: -153.514
Base-Backbone interact. energy: -1.969
local terms energy: -154.661910
where:
bonds (distance) C4'-P energy: -23.505
bonds (distance) P-C4' energy: -32.310
flat angles C4'-P-C4' energy: -30.323
flat angles P-C4'-P energy: -22.444
tors. eta vs tors. theta energy: -46.080
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -555.845154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.845154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.363678 (E_RNA)
where:
Base-Base interactions energy: -415.235
where: short stacking energy: -151.490
Base-Backbone interact. energy: 3.267
local terms energy: -144.395482
where:
bonds (distance) C4'-P energy: -21.551
bonds (distance) P-C4' energy: -28.354
flat angles C4'-P-C4' energy: -28.782
flat angles P-C4'-P energy: -24.920
tors. eta vs tors. theta energy: -40.789
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -530.053693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.053693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.021663 (E_RNA)
where:
Base-Base interactions energy: -395.111
where: short stacking energy: -148.387
Base-Backbone interact. energy: -0.249
local terms energy: -136.661847
where:
bonds (distance) C4'-P energy: -23.911
bonds (distance) P-C4' energy: -25.204
flat angles C4'-P-C4' energy: -25.809
flat angles P-C4'-P energy: -19.542
tors. eta vs tors. theta energy: -42.197
Dist. restrs. and SS energy: 1.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -521.496056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.496056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.588264 (E_RNA)
where:
Base-Base interactions energy: -382.507
where: short stacking energy: -144.027
Base-Backbone interact. energy: -1.110
local terms energy: -142.971823
where:
bonds (distance) C4'-P energy: -31.456
bonds (distance) P-C4' energy: -22.226
flat angles C4'-P-C4' energy: -25.946
flat angles P-C4'-P energy: -22.535
tors. eta vs tors. theta energy: -40.810
Dist. restrs. and SS energy: 5.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -482.186060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.186060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.216562 (E_RNA)
where:
Base-Base interactions energy: -370.944
where: short stacking energy: -134.765
Base-Backbone interact. energy: -0.142
local terms energy: -122.130502
where:
bonds (distance) C4'-P energy: -17.439
bonds (distance) P-C4' energy: -24.927
flat angles C4'-P-C4' energy: -20.536
flat angles P-C4'-P energy: -20.255
tors. eta vs tors. theta energy: -38.974
Dist. restrs. and SS energy: 11.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -455.175515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.175515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.119024 (E_RNA)
where:
Base-Base interactions energy: -348.535
where: short stacking energy: -135.369
Base-Backbone interact. energy: -0.876
local terms energy: -113.707829
where:
bonds (distance) C4'-P energy: -16.715
bonds (distance) P-C4' energy: -21.952
flat angles C4'-P-C4' energy: -27.569
flat angles P-C4'-P energy: -21.246
tors. eta vs tors. theta energy: -26.226
Dist. restrs. and SS energy: 7.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -628.265193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.265193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.503058 (E_RNA)
where:
Base-Base interactions energy: -450.036
where: short stacking energy: -169.435
Base-Backbone interact. energy: -0.010
local terms energy: -178.457850
where:
bonds (distance) C4'-P energy: -31.648
bonds (distance) P-C4' energy: -32.639
flat angles C4'-P-C4' energy: -36.248
flat angles P-C4'-P energy: -26.428
tors. eta vs tors. theta energy: -51.496
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -630.980180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.980180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.366585 (E_RNA)
where:
Base-Base interactions energy: -459.012
where: short stacking energy: -176.640
Base-Backbone interact. energy: -0.002
local terms energy: -172.352315
where:
bonds (distance) C4'-P energy: -27.757
bonds (distance) P-C4' energy: -30.566
flat angles C4'-P-C4' energy: -34.802
flat angles P-C4'-P energy: -24.841
tors. eta vs tors. theta energy: -54.387
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -625.822233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.822233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.901401 (E_RNA)
where:
Base-Base interactions energy: -461.819
where: short stacking energy: -175.295
Base-Backbone interact. energy: -0.009
local terms energy: -164.073909
where:
bonds (distance) C4'-P energy: -24.354
bonds (distance) P-C4' energy: -26.883
flat angles C4'-P-C4' energy: -34.880
flat angles P-C4'-P energy: -23.169
tors. eta vs tors. theta energy: -54.787
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -579.237267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.237267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.678700 (E_RNA)
where:
Base-Base interactions energy: -433.072
where: short stacking energy: -159.445
Base-Backbone interact. energy: -0.482
local terms energy: -146.313493
where:
bonds (distance) C4'-P energy: -24.336
bonds (distance) P-C4' energy: -26.177
flat angles C4'-P-C4' energy: -31.653
flat angles P-C4'-P energy: -19.762
tors. eta vs tors. theta energy: -44.386
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -584.530919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.530919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.187528 (E_RNA)
where:
Base-Base interactions energy: -433.037
where: short stacking energy: -161.502
Base-Backbone interact. energy: 2.739
local terms energy: -154.889281
where:
bonds (distance) C4'-P energy: -30.040
bonds (distance) P-C4' energy: -28.782
flat angles C4'-P-C4' energy: -29.253
flat angles P-C4'-P energy: -24.827
tors. eta vs tors. theta energy: -41.987
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -550.131639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.131639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.871265 (E_RNA)
where:
Base-Base interactions energy: -410.966
where: short stacking energy: -150.923
Base-Backbone interact. energy: -0.303
local terms energy: -139.602194
where:
bonds (distance) C4'-P energy: -24.619
bonds (distance) P-C4' energy: -26.777
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -20.497
tors. eta vs tors. theta energy: -37.621
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -533.760739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.760739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.967609 (E_RNA)
where:
Base-Base interactions energy: -395.549
where: short stacking energy: -151.786
Base-Backbone interact. energy: 1.005
local terms energy: -141.766551
where:
bonds (distance) C4'-P energy: -24.169
bonds (distance) P-C4' energy: -28.210
flat angles C4'-P-C4' energy: -21.755
flat angles P-C4'-P energy: -23.482
tors. eta vs tors. theta energy: -44.151
Dist. restrs. and SS energy: 2.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -516.460000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.460000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.111790 (E_RNA)
where:
Base-Base interactions energy: -388.857
where: short stacking energy: -147.237
Base-Backbone interact. energy: 2.188
local terms energy: -133.442450
where:
bonds (distance) C4'-P energy: -24.671
bonds (distance) P-C4' energy: -23.541
flat angles C4'-P-C4' energy: -30.306
flat angles P-C4'-P energy: -13.913
tors. eta vs tors. theta energy: -41.011
Dist. restrs. and SS energy: 3.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -501.505906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.505906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.027723 (E_RNA)
where:
Base-Base interactions energy: -371.567
where: short stacking energy: -145.722
Base-Backbone interact. energy: -0.831
local terms energy: -136.629541
where:
bonds (distance) C4'-P energy: -26.637
bonds (distance) P-C4' energy: -21.147
flat angles C4'-P-C4' energy: -29.235
flat angles P-C4'-P energy: -16.279
tors. eta vs tors. theta energy: -43.331
Dist. restrs. and SS energy: 7.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -445.586062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.586062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.362323 (E_RNA)
where:
Base-Base interactions energy: -335.101
where: short stacking energy: -123.689
Base-Backbone interact. energy: 3.053
local terms energy: -115.314270
where:
bonds (distance) C4'-P energy: -21.595
bonds (distance) P-C4' energy: -21.957
flat angles C4'-P-C4' energy: -26.226
flat angles P-C4'-P energy: -15.528
tors. eta vs tors. theta energy: -30.008
Dist. restrs. and SS energy: 1.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -631.836947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.836947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.943170 (E_RNA)
where:
Base-Base interactions energy: -462.201
where: short stacking energy: -177.115
Base-Backbone interact. energy: -0.004
local terms energy: -169.738966
where:
bonds (distance) C4'-P energy: -26.682
bonds (distance) P-C4' energy: -29.928
flat angles C4'-P-C4' energy: -37.096
flat angles P-C4'-P energy: -24.936
tors. eta vs tors. theta energy: -51.096
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -622.154948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.154948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.263440 (E_RNA)
where:
Base-Base interactions energy: -453.422
where: short stacking energy: -170.991
Base-Backbone interact. energy: -0.001
local terms energy: -168.840691
where:
bonds (distance) C4'-P energy: -26.595
bonds (distance) P-C4' energy: -29.195
flat angles C4'-P-C4' energy: -33.783
flat angles P-C4'-P energy: -27.997
tors. eta vs tors. theta energy: -51.271
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -621.245861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.245861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.530619 (E_RNA)
where:
Base-Base interactions energy: -470.841
where: short stacking energy: -179.720
Base-Backbone interact. energy: -0.002
local terms energy: -150.687510
where:
bonds (distance) C4'-P energy: -28.580
bonds (distance) P-C4' energy: -27.069
flat angles C4'-P-C4' energy: -27.416
flat angles P-C4'-P energy: -18.612
tors. eta vs tors. theta energy: -49.010
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -576.072346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.072346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.449080 (E_RNA)
where:
Base-Base interactions energy: -425.510
where: short stacking energy: -153.383
Base-Backbone interact. energy: 1.660
local terms energy: -156.598626
where:
bonds (distance) C4'-P energy: -27.345
bonds (distance) P-C4' energy: -30.997
flat angles C4'-P-C4' energy: -32.726
flat angles P-C4'-P energy: -20.985
tors. eta vs tors. theta energy: -44.545
Dist. restrs. and SS energy: 4.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -565.711106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.711106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.969381 (E_RNA)
where:
Base-Base interactions energy: -424.338
where: short stacking energy: -160.002
Base-Backbone interact. energy: -1.182
local terms energy: -143.448774
where:
bonds (distance) C4'-P energy: -24.795
bonds (distance) P-C4' energy: -23.308
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -21.922
tors. eta vs tors. theta energy: -42.967
Dist. restrs. and SS energy: 3.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -541.875310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.875310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.910382 (E_RNA)
where:
Base-Base interactions energy: -390.513
where: short stacking energy: -149.266
Base-Backbone interact. energy: -0.731
local terms energy: -154.666017
where:
bonds (distance) C4'-P energy: -30.764
bonds (distance) P-C4' energy: -27.586
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -20.243
tors. eta vs tors. theta energy: -43.779
Dist. restrs. and SS energy: 4.035 (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: 63
Temperature: 1.200000
Total energy: -523.789764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.789764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.375654 (E_RNA)
where:
Base-Base interactions energy: -395.921
where: short stacking energy: -143.485
Base-Backbone interact. energy: 0.443
local terms energy: -132.897853
where:
bonds (distance) C4'-P energy: -23.174
bonds (distance) P-C4' energy: -29.421
flat angles C4'-P-C4' energy: -24.918
flat angles P-C4'-P energy: -18.256
tors. eta vs tors. theta energy: -37.129
Dist. restrs. and SS energy: 4.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -528.424975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.424975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.710139 (E_RNA)
where:
Base-Base interactions energy: -388.820
where: short stacking energy: -146.780
Base-Backbone interact. energy: 0.684
local terms energy: -147.574009
where:
bonds (distance) C4'-P energy: -25.309
bonds (distance) P-C4' energy: -31.337
flat angles C4'-P-C4' energy: -27.958
flat angles P-C4'-P energy: -21.979
tors. eta vs tors. theta energy: -40.991
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: 9, replica: 5
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -511.975660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.975660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.522296 (E_RNA)
where:
Base-Base interactions energy: -388.231
where: short stacking energy: -146.526
Base-Backbone interact. energy: -1.031
local terms energy: -124.259863
where:
bonds (distance) C4'-P energy: -17.836
bonds (distance) P-C4' energy: -21.901
flat angles C4'-P-C4' energy: -21.874
flat angles P-C4'-P energy: -20.173
tors. eta vs tors. theta energy: -42.476
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -432.497293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.497293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.579292 (E_RNA)
where:
Base-Base interactions energy: -322.363
where: short stacking energy: -116.703
Base-Backbone interact. energy: 2.111
local terms energy: -115.326718
where:
bonds (distance) C4'-P energy: -22.854
bonds (distance) P-C4' energy: -23.789
flat angles C4'-P-C4' energy: -27.825
flat angles P-C4'-P energy: -15.800
tors. eta vs tors. theta energy: -25.059
Dist. restrs. and SS energy: 3.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -626.661545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.661545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.345348 (E_RNA)
where:
Base-Base interactions energy: -460.859
where: short stacking energy: -178.344
Base-Backbone interact. energy: -0.008
local terms energy: -166.478747
where:
bonds (distance) C4'-P energy: -26.606
bonds (distance) P-C4' energy: -32.794
flat angles C4'-P-C4' energy: -34.360
flat angles P-C4'-P energy: -23.029
tors. eta vs tors. theta energy: -49.689
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -629.045329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.045329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.176715 (E_RNA)
where:
Base-Base interactions energy: -460.847
where: short stacking energy: -176.512
Base-Backbone interact. energy: -0.591
local terms energy: -167.738597
where:
bonds (distance) C4'-P energy: -28.667
bonds (distance) P-C4' energy: -29.282
flat angles C4'-P-C4' energy: -31.744
flat angles P-C4'-P energy: -28.399
tors. eta vs tors. theta energy: -49.647
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -622.505059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.505059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.252929 (E_RNA)
where:
Base-Base interactions energy: -454.459
where: short stacking energy: -176.014
Base-Backbone interact. energy: -0.043
local terms energy: -168.751770
where:
bonds (distance) C4'-P energy: -28.152
bonds (distance) P-C4' energy: -27.546
flat angles C4'-P-C4' energy: -34.074
flat angles P-C4'-P energy: -24.730
tors. eta vs tors. theta energy: -54.250
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -576.292740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.292740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.788142 (E_RNA)
where:
Base-Base interactions energy: -420.685
where: short stacking energy: -149.730
Base-Backbone interact. energy: 1.268
local terms energy: -157.371506
where:
bonds (distance) C4'-P energy: -26.630
bonds (distance) P-C4' energy: -27.670
flat angles C4'-P-C4' energy: -32.923
flat angles P-C4'-P energy: -26.922
tors. eta vs tors. theta energy: -43.226
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -529.927474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.927474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.053948 (E_RNA)
where:
Base-Base interactions energy: -391.106
where: short stacking energy: -146.957
Base-Backbone interact. energy: -0.367
local terms energy: -143.673326
where:
bonds (distance) C4'-P energy: -25.176
bonds (distance) P-C4' energy: -30.907
flat angles C4'-P-C4' energy: -28.212
flat angles P-C4'-P energy: -18.820
tors. eta vs tors. theta energy: -40.557
Dist. restrs. and SS energy: 5.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -571.419994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.419994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.886199 (E_RNA)
where:
Base-Base interactions energy: -416.810
where: short stacking energy: -157.467
Base-Backbone interact. energy: 1.286
local terms energy: -156.362983
where:
bonds (distance) C4'-P energy: -27.386
bonds (distance) P-C4' energy: -27.556
flat angles C4'-P-C4' energy: -32.276
flat angles P-C4'-P energy: -26.199
tors. eta vs tors. theta energy: -42.946
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -525.893834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.893834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.360794 (E_RNA)
where:
Base-Base interactions energy: -384.043
where: short stacking energy: -147.891
Base-Backbone interact. energy: 1.192
local terms energy: -151.509831
where:
bonds (distance) C4'-P energy: -22.023
bonds (distance) P-C4' energy: -29.471
flat angles C4'-P-C4' energy: -32.308
flat angles P-C4'-P energy: -23.181
tors. eta vs tors. theta energy: -44.527
Dist. restrs. and SS energy: 8.467 (S_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: 64
Temperature: 1.250000
Total energy: -525.064432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.064432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.371658 (E_RNA)
where:
Base-Base interactions energy: -382.190
where: short stacking energy: -143.012
Base-Backbone interact. energy: -0.293
local terms energy: -145.889374
where:
bonds (distance) C4'-P energy: -28.757
bonds (distance) P-C4' energy: -25.854
flat angles C4'-P-C4' energy: -33.054
flat angles P-C4'-P energy: -19.467
tors. eta vs tors. theta energy: -38.758
Dist. restrs. and SS energy: 3.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -500.165565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.165565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.789937 (E_RNA)
where:
Base-Base interactions energy: -380.008
where: short stacking energy: -136.633
Base-Backbone interact. energy: -1.461
local terms energy: -128.320539
where:
bonds (distance) C4'-P energy: -26.465
bonds (distance) P-C4' energy: -25.827
flat angles C4'-P-C4' energy: -23.133
flat angles P-C4'-P energy: -14.225
tors. eta vs tors. theta energy: -38.671
Dist. restrs. and SS energy: 9.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -443.734416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.734416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.751624 (E_RNA)
where:
Base-Base interactions energy: -341.172
where: short stacking energy: -118.954
Base-Backbone interact. energy: 6.272
local terms energy: -111.851313
where:
bonds (distance) C4'-P energy: -20.507
bonds (distance) P-C4' energy: -24.586
flat angles C4'-P-C4' energy: -27.565
flat angles P-C4'-P energy: -14.785
tors. eta vs tors. theta energy: -24.408
Dist. restrs. and SS energy: 3.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -629.890568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.890568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.113018 (E_RNA)
where:
Base-Base interactions energy: -459.933
where: short stacking energy: -176.744
Base-Backbone interact. energy: -0.533
local terms energy: -169.647205
where:
bonds (distance) C4'-P energy: -32.573
bonds (distance) P-C4' energy: -28.718
flat angles C4'-P-C4' energy: -34.002
flat angles P-C4'-P energy: -24.581
tors. eta vs tors. theta energy: -49.773
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -623.380009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.380009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.470798 (E_RNA)
where:
Base-Base interactions energy: -459.406
where: short stacking energy: -175.788
Base-Backbone interact. energy: -0.172
local terms energy: -163.892635
where:
bonds (distance) C4'-P energy: -33.892
bonds (distance) P-C4' energy: -22.557
flat angles C4'-P-C4' energy: -29.114
flat angles P-C4'-P energy: -25.622
tors. eta vs tors. theta energy: -52.708
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -637.705383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.705383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.846435 (E_RNA)
where:
Base-Base interactions energy: -471.417
where: short stacking energy: -182.419
Base-Backbone interact. energy: -0.001
local terms energy: -166.428390
where:
bonds (distance) C4'-P energy: -26.253
bonds (distance) P-C4' energy: -28.042
flat angles C4'-P-C4' energy: -31.516
flat angles P-C4'-P energy: -27.701
tors. eta vs tors. theta energy: -52.915
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -575.405470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.405470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.260413 (E_RNA)
where:
Base-Base interactions energy: -423.759
where: short stacking energy: -155.665
Base-Backbone interact. energy: -1.476
local terms energy: -151.025661
where:
bonds (distance) C4'-P energy: -27.015
bonds (distance) P-C4' energy: -27.422
flat angles C4'-P-C4' energy: -31.364
flat angles P-C4'-P energy: -22.644
tors. eta vs tors. theta energy: -42.581
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -537.051592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.051592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.198717 (E_RNA)
where:
Base-Base interactions energy: -393.407
where: short stacking energy: -147.453
Base-Backbone interact. energy: -0.215
local terms energy: -144.577190
where:
bonds (distance) C4'-P energy: -26.258
bonds (distance) P-C4' energy: -29.569
flat angles C4'-P-C4' energy: -29.900
flat angles P-C4'-P energy: -19.483
tors. eta vs tors. theta energy: -39.368
Dist. restrs. and SS energy: 1.147 (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: 7
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -559.976806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.976806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.879923 (E_RNA)
where:
Base-Base interactions energy: -409.111
where: short stacking energy: -154.817
Base-Backbone interact. energy: -0.855
local terms energy: -152.914525
where:
bonds (distance) C4'-P energy: -19.676
bonds (distance) P-C4' energy: -29.909
flat angles C4'-P-C4' energy: -30.432
flat angles P-C4'-P energy: -27.083
tors. eta vs tors. theta energy: -45.814
Dist. restrs. and SS energy: 2.903 (S_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: 65
Temperature: 1.200000
Total energy: -520.184228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.184228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.461353 (E_RNA)
where:
Base-Base interactions energy: -381.357
where: short stacking energy: -148.265
Base-Backbone interact. energy: -1.187
local terms energy: -148.917989
where:
bonds (distance) C4'-P energy: -26.449
bonds (distance) P-C4' energy: -24.108
flat angles C4'-P-C4' energy: -31.224
flat angles P-C4'-P energy: -27.700
tors. eta vs tors. theta energy: -39.437
Dist. restrs. and SS energy: 11.277 (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: 5
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -515.148212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.148212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.080781 (E_RNA)
where:
Base-Base interactions energy: -383.991
where: short stacking energy: -144.098
Base-Backbone interact. energy: -2.753
local terms energy: -135.336133
where:
bonds (distance) C4'-P energy: -23.084
bonds (distance) P-C4' energy: -29.313
flat angles C4'-P-C4' energy: -26.461
flat angles P-C4'-P energy: -17.606
tors. eta vs tors. theta energy: -38.872
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: 9, replica: 3
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -493.870792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.870792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.397202 (E_RNA)
where:
Base-Base interactions energy: -364.358
where: short stacking energy: -128.413
Base-Backbone interact. energy: -0.067
local terms energy: -136.972727
where:
bonds (distance) C4'-P energy: -32.508
bonds (distance) P-C4' energy: -26.672
flat angles C4'-P-C4' energy: -23.457
flat angles P-C4'-P energy: -18.115
tors. eta vs tors. theta energy: -36.219
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: 10
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -424.490519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.490519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.019584 (E_RNA)
where:
Base-Base interactions energy: -332.331
where: short stacking energy: -115.960
Base-Backbone interact. energy: 3.194
local terms energy: -99.882548
where:
bonds (distance) C4'-P energy: -10.521
bonds (distance) P-C4' energy: -25.523
flat angles C4'-P-C4' energy: -27.541
flat angles P-C4'-P energy: -14.882
tors. eta vs tors. theta energy: -21.415
Dist. restrs. and SS energy: 4.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -647.572170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.572170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.713024 (E_RNA)
where:
Base-Base interactions energy: -468.315
where: short stacking energy: -180.331
Base-Backbone interact. energy: -0.041
local terms energy: -179.357220
where:
bonds (distance) C4'-P energy: -30.110
bonds (distance) P-C4' energy: -32.348
flat angles C4'-P-C4' energy: -35.528
flat angles P-C4'-P energy: -27.655
tors. eta vs tors. theta energy: -53.716
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -630.681628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.681628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.038349 (E_RNA)
where:
Base-Base interactions energy: -460.300
where: short stacking energy: -178.622
Base-Backbone interact. energy: -0.290
local terms energy: -172.820567
where:
bonds (distance) C4'-P energy: -27.157
bonds (distance) P-C4' energy: -30.814
flat angles C4'-P-C4' energy: -34.345
flat angles P-C4'-P energy: -27.495
tors. eta vs tors. theta energy: -53.009
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.372 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -620.139146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.139146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.362266 (E_RNA)
where:
Base-Base interactions energy: -458.370
where: short stacking energy: -175.387
Base-Backbone interact. energy: 2.393
local terms energy: -164.385116
where:
bonds (distance) C4'-P energy: -22.524
bonds (distance) P-C4' energy: -33.927
flat angles C4'-P-C4' energy: -32.327
flat angles P-C4'-P energy: -26.886
tors. eta vs tors. theta energy: -48.721
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -587.291465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.291465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.884882 (E_RNA)
where:
Base-Base interactions energy: -437.262
where: short stacking energy: -161.554
Base-Backbone interact. energy: -0.228
local terms energy: -150.395098
where:
bonds (distance) C4'-P energy: -26.811
bonds (distance) P-C4' energy: -23.032
flat angles C4'-P-C4' energy: -30.437
flat angles P-C4'-P energy: -26.828
tors. eta vs tors. theta energy: -43.287
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -573.160331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.160331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.786652 (E_RNA)
where:
Base-Base interactions energy: -425.996
where: short stacking energy: -158.772
Base-Backbone interact. energy: -0.501
local terms energy: -147.289657
where:
bonds (distance) C4'-P energy: -23.434
bonds (distance) P-C4' energy: -32.420
flat angles C4'-P-C4' energy: -26.363
flat angles P-C4'-P energy: -23.458
tors. eta vs tors. theta energy: -41.615
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -545.420102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.420102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.872706 (E_RNA)
where:
Base-Base interactions energy: -406.080
where: short stacking energy: -151.980
Base-Backbone interact. energy: -0.765
local terms energy: -140.027282
where:
bonds (distance) C4'-P energy: -28.261
bonds (distance) P-C4' energy: -25.564
flat angles C4'-P-C4' energy: -24.375
flat angles P-C4'-P energy: -22.225
tors. eta vs tors. theta energy: -39.602
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -522.099646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.099646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.126862 (E_RNA)
where:
Base-Base interactions energy: -393.017
where: short stacking energy: -145.859
Base-Backbone interact. energy: 1.070
local terms energy: -144.180112
where:
bonds (distance) C4'-P energy: -27.582
bonds (distance) P-C4' energy: -26.102
flat angles C4'-P-C4' energy: -33.563
flat angles P-C4'-P energy: -16.665
tors. eta vs tors. theta energy: -40.269
Dist. restrs. and SS energy: 14.027 (S_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: 66
Temperature: 1.250000
Total energy: -518.532838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.532838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.293417 (E_RNA)
where:
Base-Base interactions energy: -391.487
where: short stacking energy: -150.377
Base-Backbone interact. energy: -0.947
local terms energy: -134.859645
where:
bonds (distance) C4'-P energy: -27.052
bonds (distance) P-C4' energy: -26.320
flat angles C4'-P-C4' energy: -23.411
flat angles P-C4'-P energy: -18.648
tors. eta vs tors. theta energy: -39.428
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: 9, replica: 10
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -418.535456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.535456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.116578 (E_RNA)
where:
Base-Base interactions energy: -317.121
where: short stacking energy: -108.739
Base-Backbone interact. energy: 1.147
local terms energy: -104.976613
where:
bonds (distance) C4'-P energy: -29.902
bonds (distance) P-C4' energy: -14.931
flat angles C4'-P-C4' energy: -18.962
flat angles P-C4'-P energy: -18.074
tors. eta vs tors. theta energy: -23.108
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -461.094730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.094730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.698075 (E_RNA)
where:
Base-Base interactions energy: -349.135
where: short stacking energy: -124.469
Base-Backbone interact. energy: -1.344
local terms energy: -114.218567
where:
bonds (distance) C4'-P energy: -21.063
bonds (distance) P-C4' energy: -22.361
flat angles C4'-P-C4' energy: -27.344
flat angles P-C4'-P energy: -8.952
tors. eta vs tors. theta energy: -34.498
Dist. restrs. and SS energy: 3.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -637.540310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.540310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.896771 (E_RNA)
where:
Base-Base interactions energy: -459.783
where: short stacking energy: -174.161
Base-Backbone interact. energy: -0.575
local terms energy: -177.539090
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -33.607
flat angles C4'-P-C4' energy: -37.276
flat angles P-C4'-P energy: -27.676
tors. eta vs tors. theta energy: -53.022
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -643.342486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.342486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.530645 (E_RNA)
where:
Base-Base interactions energy: -473.781
where: short stacking energy: -183.458
Base-Backbone interact. energy: -0.002
local terms energy: -169.747424
where:
bonds (distance) C4'-P energy: -33.679
bonds (distance) P-C4' energy: -27.501
flat angles C4'-P-C4' energy: -31.291
flat angles P-C4'-P energy: -25.035
tors. eta vs tors. theta energy: -52.240
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -626.730148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.730148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.134571 (E_RNA)
where:
Base-Base interactions energy: -449.505
where: short stacking energy: -170.648
Base-Backbone interact. energy: -0.014
local terms energy: -177.615352
where:
bonds (distance) C4'-P energy: -29.522
bonds (distance) P-C4' energy: -30.434
flat angles C4'-P-C4' energy: -37.760
flat angles P-C4'-P energy: -27.161
tors. eta vs tors. theta energy: -52.738
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -576.383688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.383688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.784933 (E_RNA)
where:
Base-Base interactions energy: -426.437
where: short stacking energy: -156.185
Base-Backbone interact. energy: 0.278
local terms energy: -150.626092
where:
bonds (distance) C4'-P energy: -26.708
bonds (distance) P-C4' energy: -34.175
flat angles C4'-P-C4' energy: -28.023
flat angles P-C4'-P energy: -20.142
tors. eta vs tors. theta energy: -41.577
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -571.070376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.070376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.782407 (E_RNA)
where:
Base-Base interactions energy: -426.624
where: short stacking energy: -159.989
Base-Backbone interact. energy: -0.340
local terms energy: -144.817930
where:
bonds (distance) C4'-P energy: -21.375
bonds (distance) P-C4' energy: -28.206
flat angles C4'-P-C4' energy: -38.395
flat angles P-C4'-P energy: -16.581
tors. eta vs tors. theta energy: -40.261
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -537.454720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.454720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.304199 (E_RNA)
where:
Base-Base interactions energy: -397.259
where: short stacking energy: -143.627
Base-Backbone interact. energy: -0.175
local terms energy: -142.870548
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -28.548
flat angles C4'-P-C4' energy: -27.741
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -39.675
Dist. restrs. and SS energy: 2.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -522.876373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.876373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.371813 (E_RNA)
where:
Base-Base interactions energy: -399.218
where: short stacking energy: -151.585
Base-Backbone interact. energy: -0.612
local terms energy: -124.541537
where:
bonds (distance) C4'-P energy: -11.465
bonds (distance) P-C4' energy: -21.504
flat angles C4'-P-C4' energy: -31.399
flat angles P-C4'-P energy: -18.169
tors. eta vs tors. theta energy: -42.004
Dist. restrs. and SS energy: 1.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -531.934365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.934365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.558222 (E_RNA)
where:
Base-Base interactions energy: -416.647
where: short stacking energy: -163.277
Base-Backbone interact. energy: -0.254
local terms energy: -120.657108
where:
bonds (distance) C4'-P energy: -9.541
bonds (distance) P-C4' energy: -29.350
flat angles C4'-P-C4' energy: -23.094
flat angles P-C4'-P energy: -18.787
tors. eta vs tors. theta energy: -39.886
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: 9, replica: 10
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -424.135493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.135493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.166490 (E_RNA)
where:
Base-Base interactions energy: -332.987
where: short stacking energy: -118.332
Base-Backbone interact. energy: 4.983
local terms energy: -99.641127
where:
bonds (distance) C4'-P energy: -17.008
bonds (distance) P-C4' energy: -21.747
flat angles C4'-P-C4' energy: -21.673
flat angles P-C4'-P energy: -18.263
tors. eta vs tors. theta energy: -20.950
Dist. restrs. and SS energy: 3.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -467.354977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.354977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.887183 (E_RNA)
where:
Base-Base interactions energy: -350.462
where: short stacking energy: -124.794
Base-Backbone interact. energy: 2.142
local terms energy: -120.566955
where:
bonds (distance) C4'-P energy: -24.325
bonds (distance) P-C4' energy: -24.975
flat angles C4'-P-C4' energy: -24.592
flat angles P-C4'-P energy: -15.847
tors. eta vs tors. theta energy: -30.827
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -642.550340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.550340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.670302 (E_RNA)
where:
Base-Base interactions energy: -463.609
where: short stacking energy: -175.256
Base-Backbone interact. energy: -0.042
local terms energy: -179.019113
where:
bonds (distance) C4'-P energy: -31.680
bonds (distance) P-C4' energy: -30.308
flat angles C4'-P-C4' energy: -37.072
flat angles P-C4'-P energy: -27.133
tors. eta vs tors. theta energy: -52.826
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -638.863625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.863625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.996189 (E_RNA)
where:
Base-Base interactions energy: -467.964
where: short stacking energy: -179.785
Base-Backbone interact. energy: -0.001
local terms energy: -171.031149
where:
bonds (distance) C4'-P energy: -33.340
bonds (distance) P-C4' energy: -26.875
flat angles C4'-P-C4' energy: -35.694
flat angles P-C4'-P energy: -25.042
tors. eta vs tors. theta energy: -50.080
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -626.241810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.241810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.591246 (E_RNA)
where:
Base-Base interactions energy: -459.987
where: short stacking energy: -181.937
Base-Backbone interact. energy: -0.123
local terms energy: -167.526184
where:
bonds (distance) C4'-P energy: -27.198
bonds (distance) P-C4' energy: -25.303
flat angles C4'-P-C4' energy: -33.267
flat angles P-C4'-P energy: -29.028
tors. eta vs tors. theta energy: -52.731
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -573.457366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.457366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.188934 (E_RNA)
where:
Base-Base interactions energy: -428.676
where: short stacking energy: -159.131
Base-Backbone interact. energy: 0.328
local terms energy: -145.841651
where:
bonds (distance) C4'-P energy: -19.173
bonds (distance) P-C4' energy: -30.902
flat angles C4'-P-C4' energy: -33.332
flat angles P-C4'-P energy: -20.242
tors. eta vs tors. theta energy: -42.192
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -567.570423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.570423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.308381 (E_RNA)
where:
Base-Base interactions energy: -416.783
where: short stacking energy: -151.173
Base-Backbone interact. energy: 0.025
local terms energy: -151.549939
where:
bonds (distance) C4'-P energy: -26.517
bonds (distance) P-C4' energy: -29.270
flat angles C4'-P-C4' energy: -31.207
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -43.703
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -530.563456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.563456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.119921 (E_RNA)
where:
Base-Base interactions energy: -401.212
where: short stacking energy: -149.443
Base-Backbone interact. energy: -1.719
local terms energy: -137.188235
where:
bonds (distance) C4'-P energy: -29.871
bonds (distance) P-C4' energy: -22.972
flat angles C4'-P-C4' energy: -29.333
flat angles P-C4'-P energy: -15.669
tors. eta vs tors. theta energy: -39.343
Dist. restrs. and SS energy: 9.556 (S_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: 68
Temperature: 1.200000
Total energy: -525.290712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.290712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.221310 (E_RNA)
where:
Base-Base interactions energy: -391.349
where: short stacking energy: -145.622
Base-Backbone interact. energy: -0.750
local terms energy: -138.151522
where:
bonds (distance) C4'-P energy: -21.986
bonds (distance) P-C4' energy: -21.746
flat angles C4'-P-C4' energy: -29.477
flat angles P-C4'-P energy: -25.903
tors. eta vs tors. theta energy: -39.039
Dist. restrs. and SS energy: 4.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -519.935279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.935279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.616928 (E_RNA)
where:
Base-Base interactions energy: -373.851
where: short stacking energy: -130.878
Base-Backbone interact. energy: -0.049
local terms energy: -148.716774
where:
bonds (distance) C4'-P energy: -27.027
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -23.623
tors. eta vs tors. theta energy: -39.543
Dist. restrs. and SS energy: 2.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -462.416812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.416812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.386724 (E_RNA)
where:
Base-Base interactions energy: -344.784
where: short stacking energy: -126.602
Base-Backbone interact. energy: -0.405
local terms energy: -123.302413
where:
bonds (distance) C4'-P energy: -20.961
bonds (distance) P-C4' energy: -28.692
flat angles C4'-P-C4' energy: -25.976
flat angles P-C4'-P energy: -15.871
tors. eta vs tors. theta energy: -31.802
Dist. restrs. and SS energy: 5.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -415.663093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.663093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.526739 (E_RNA)
where:
Base-Base interactions energy: -308.683
where: short stacking energy: -108.147
Base-Backbone interact. energy: 0.984
local terms energy: -113.828355
where:
bonds (distance) C4'-P energy: -25.102
bonds (distance) P-C4' energy: -24.714
flat angles C4'-P-C4' energy: -26.441
flat angles P-C4'-P energy: -14.792
tors. eta vs tors. theta energy: -22.780
Dist. restrs. and SS energy: 5.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -650.296697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.296697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.457922 (E_RNA)
where:
Base-Base interactions energy: -466.901
where: short stacking energy: -177.773
Base-Backbone interact. energy: -0.280
local terms energy: -183.277096
where:
bonds (distance) C4'-P energy: -32.380
bonds (distance) P-C4' energy: -33.272
flat angles C4'-P-C4' energy: -35.561
flat angles P-C4'-P energy: -28.728
tors. eta vs tors. theta energy: -53.336
Dist. restrs. and SS energy: 0.161 (S_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: 69
Temperature: 0.950000
Total energy: -633.555203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.555203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.610993 (E_RNA)
where:
Base-Base interactions energy: -462.267
where: short stacking energy: -178.100
Base-Backbone interact. energy: -0.299
local terms energy: -171.689806
where:
bonds (distance) C4'-P energy: -32.487
bonds (distance) P-C4' energy: -30.279
flat angles C4'-P-C4' energy: -34.848
flat angles P-C4'-P energy: -21.544
tors. eta vs tors. theta energy: -52.531
Dist. restrs. and SS energy: 0.056 (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: 8
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -636.384961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.384961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.504289 (E_RNA)
where:
Base-Base interactions energy: -464.892
where: short stacking energy: -178.094
Base-Backbone interact. energy: -0.013
local terms energy: -171.599039
where:
bonds (distance) C4'-P energy: -32.462
bonds (distance) P-C4' energy: -26.629
flat angles C4'-P-C4' energy: -34.194
flat angles P-C4'-P energy: -27.271
tors. eta vs tors. theta energy: -51.043
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -578.477316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.477316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.924616 (E_RNA)
where:
Base-Base interactions energy: -435.478
where: short stacking energy: -161.927
Base-Backbone interact. energy: 1.264
local terms energy: -144.710226
where:
bonds (distance) C4'-P energy: -18.019
bonds (distance) P-C4' energy: -24.017
flat angles C4'-P-C4' energy: -34.980
flat angles P-C4'-P energy: -22.183
tors. eta vs tors. theta energy: -45.511
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -565.992740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.992740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.381650 (E_RNA)
where:
Base-Base interactions energy: -411.951
where: short stacking energy: -152.323
Base-Backbone interact. energy: -1.248
local terms energy: -153.182531
where:
bonds (distance) C4'-P energy: -28.359
bonds (distance) P-C4' energy: -28.800
flat angles C4'-P-C4' energy: -30.555
flat angles P-C4'-P energy: -21.716
tors. eta vs tors. theta energy: -43.752
Dist. restrs. and SS energy: 0.389 (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: 9
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -531.985184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.985184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.298096 (E_RNA)
where:
Base-Base interactions energy: -405.944
where: short stacking energy: -157.456
Base-Backbone interact. energy: -0.703
local terms energy: -133.651250
where:
bonds (distance) C4'-P energy: -19.698
bonds (distance) P-C4' energy: -30.363
flat angles C4'-P-C4' energy: -25.278
flat angles P-C4'-P energy: -18.778
tors. eta vs tors. theta energy: -39.534
Dist. restrs. and SS energy: 8.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -513.061326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.061326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.600324 (E_RNA)
where:
Base-Base interactions energy: -392.378
where: short stacking energy: -144.540
Base-Backbone interact. energy: -1.151
local terms energy: -128.071693
where:
bonds (distance) C4'-P energy: -15.521
bonds (distance) P-C4' energy: -24.703
flat angles C4'-P-C4' energy: -28.755
flat angles P-C4'-P energy: -15.218
tors. eta vs tors. theta energy: -43.875
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: 8, replica: 1
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -514.417252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.417252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.999471 (E_RNA)
where:
Base-Base interactions energy: -385.599
where: short stacking energy: -136.027
Base-Backbone interact. energy: -0.114
local terms energy: -130.286941
where:
bonds (distance) C4'-P energy: -19.104
bonds (distance) P-C4' energy: -27.933
flat angles C4'-P-C4' energy: -28.222
flat angles P-C4'-P energy: -13.057
tors. eta vs tors. theta energy: -41.972
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -461.062187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.062187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.597952 (E_RNA)
where:
Base-Base interactions energy: -341.087
where: short stacking energy: -130.658
Base-Backbone interact. energy: -0.262
local terms energy: -127.386141
where:
bonds (distance) C4'-P energy: -23.046
bonds (distance) P-C4' energy: -23.734
flat angles C4'-P-C4' energy: -25.334
flat angles P-C4'-P energy: -18.579
tors. eta vs tors. theta energy: -36.692
Dist. restrs. and SS energy: 5.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.137 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -410.975339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.975339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.457821 (E_RNA)
where:
Base-Base interactions energy: -311.816
where: short stacking energy: -106.925
Base-Backbone interact. energy: -0.106
local terms energy: -103.575470
where:
bonds (distance) C4'-P energy: -19.798
bonds (distance) P-C4' energy: -18.942
flat angles C4'-P-C4' energy: -26.259
flat angles P-C4'-P energy: -15.022
tors. eta vs tors. theta energy: -23.555
Dist. restrs. and SS energy: 3.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -652.123170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.123170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.395240 (E_RNA)
where:
Base-Base interactions energy: -474.196
where: short stacking energy: -179.981
Base-Backbone interact. energy: -0.002
local terms energy: -178.197169
where:
bonds (distance) C4'-P energy: -30.966
bonds (distance) P-C4' energy: -29.723
flat angles C4'-P-C4' energy: -36.681
flat angles P-C4'-P energy: -27.076
tors. eta vs tors. theta energy: -53.752
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -638.364618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.364618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.517494 (E_RNA)
where:
Base-Base interactions energy: -459.352
where: short stacking energy: -171.622
Base-Backbone interact. energy: -0.002
local terms energy: -179.163594
where:
bonds (distance) C4'-P energy: -30.077
bonds (distance) P-C4' energy: -32.992
flat angles C4'-P-C4' energy: -38.312
flat angles P-C4'-P energy: -25.459
tors. eta vs tors. theta energy: -52.324
Dist. restrs. and SS energy: 0.153 (S_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: 70
Temperature: 1.000000
Total energy: -629.626288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.626288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.829541 (E_RNA)
where:
Base-Base interactions energy: -458.989
where: short stacking energy: -174.430
Base-Backbone interact. energy: -0.042
local terms energy: -170.799404
where:
bonds (distance) C4'-P energy: -24.111
bonds (distance) P-C4' energy: -31.926
flat angles C4'-P-C4' energy: -36.356
flat angles P-C4'-P energy: -26.402
tors. eta vs tors. theta energy: -52.005
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -587.357208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.357208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.745560 (E_RNA)
where:
Base-Base interactions energy: -436.789
where: short stacking energy: -164.026
Base-Backbone interact. energy: 4.398
local terms energy: -155.354553
where:
bonds (distance) C4'-P energy: -24.684
bonds (distance) P-C4' energy: -29.352
flat angles C4'-P-C4' energy: -32.123
flat angles P-C4'-P energy: -26.075
tors. eta vs tors. theta energy: -43.121
Dist. restrs. and SS energy: 0.388 (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: 6
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -586.860390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.860390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.263979 (E_RNA)
where:
Base-Base interactions energy: -435.711
where: short stacking energy: -158.598
Base-Backbone interact. energy: -1.145
local terms energy: -150.408242
where:
bonds (distance) C4'-P energy: -23.084
bonds (distance) P-C4' energy: -27.723
flat angles C4'-P-C4' energy: -30.321
flat angles P-C4'-P energy: -23.383
tors. eta vs tors. theta energy: -45.898
Dist. restrs. and SS energy: 0.404 (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: 9
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -543.934739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.934739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.380321 (E_RNA)
where:
Base-Base interactions energy: -399.808
where: short stacking energy: -155.753
Base-Backbone interact. energy: 1.496
local terms energy: -153.068991
where:
bonds (distance) C4'-P energy: -28.058
bonds (distance) P-C4' energy: -24.806
flat angles C4'-P-C4' energy: -33.843
flat angles P-C4'-P energy: -25.195
tors. eta vs tors. theta energy: -41.167
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: 7, replica: 1
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -512.937380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.937380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.098057 (E_RNA)
where:
Base-Base interactions energy: -379.593
where: short stacking energy: -143.365
Base-Backbone interact. energy: 1.978
local terms energy: -143.483725
where:
bonds (distance) C4'-P energy: -25.539
bonds (distance) P-C4' energy: -27.617
flat angles C4'-P-C4' energy: -31.590
flat angles P-C4'-P energy: -17.503
tors. eta vs tors. theta energy: -41.235
Dist. restrs. and SS energy: 8.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -512.231772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.231772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.434604 (E_RNA)
where:
Base-Base interactions energy: -372.963
where: short stacking energy: -144.544
Base-Backbone interact. energy: -0.594
local terms energy: -142.878174
where:
bonds (distance) C4'-P energy: -26.846
bonds (distance) P-C4' energy: -26.015
flat angles C4'-P-C4' energy: -27.880
flat angles P-C4'-P energy: -23.515
tors. eta vs tors. theta energy: -38.623
Dist. restrs. and SS energy: 4.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -486.991322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.991322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.619350 (E_RNA)
where:
Base-Base interactions energy: -364.806
where: short stacking energy: -129.946
Base-Backbone interact. energy: 8.817
local terms energy: -136.631227
where:
bonds (distance) C4'-P energy: -27.919
bonds (distance) P-C4' energy: -27.385
flat angles C4'-P-C4' energy: -24.052
flat angles P-C4'-P energy: -21.638
tors. eta vs tors. theta energy: -35.637
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: 10, replica: 10
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -442.341810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.341810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.679246 (E_RNA)
where:
Base-Base interactions energy: -317.895
where: short stacking energy: -107.202
Base-Backbone interact. energy: 0.198
local terms energy: -127.982271
where:
bonds (distance) C4'-P energy: -24.308
bonds (distance) P-C4' energy: -32.180
flat angles C4'-P-C4' energy: -28.620
flat angles P-C4'-P energy: -10.990
tors. eta vs tors. theta energy: -31.885
Dist. restrs. and SS energy: 3.337 (S_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: 71
Temperature: 0.900000
Total energy: -634.197432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.197432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.408522 (E_RNA)
where:
Base-Base interactions energy: -460.755
where: short stacking energy: -170.016
Base-Backbone interact. energy: -0.000
local terms energy: -173.652935
where:
bonds (distance) C4'-P energy: -28.810
bonds (distance) P-C4' energy: -32.290
flat angles C4'-P-C4' energy: -32.123
flat angles P-C4'-P energy: -27.762
tors. eta vs tors. theta energy: -52.668
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -635.336638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.336638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.587499 (E_RNA)
where:
Base-Base interactions energy: -468.066
where: short stacking energy: -180.698
Base-Backbone interact. energy: -0.002
local terms energy: -167.519168
where:
bonds (distance) C4'-P energy: -27.100
bonds (distance) P-C4' energy: -22.895
flat angles C4'-P-C4' energy: -36.047
flat angles P-C4'-P energy: -29.593
tors. eta vs tors. theta energy: -51.884
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -626.426391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.426391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.856208 (E_RNA)
where:
Base-Base interactions energy: -453.189
where: short stacking energy: -173.470
Base-Backbone interact. energy: -0.000
local terms energy: -173.667236
where:
bonds (distance) C4'-P energy: -32.009
bonds (distance) P-C4' energy: -29.125
flat angles C4'-P-C4' energy: -34.322
flat angles P-C4'-P energy: -24.703
tors. eta vs tors. theta energy: -53.510
Dist. restrs. and SS energy: 0.430 (S_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: 71
Temperature: 1.050000
Total energy: -584.856012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.856012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.090993 (E_RNA)
where:
Base-Base interactions energy: -434.989
where: short stacking energy: -161.888
Base-Backbone interact. energy: 0.656
local terms energy: -150.758603
where:
bonds (distance) C4'-P energy: -26.080
bonds (distance) P-C4' energy: -29.361
flat angles C4'-P-C4' energy: -33.553
flat angles P-C4'-P energy: -21.528
tors. eta vs tors. theta energy: -40.237
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -565.713981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.713981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.428797 (E_RNA)
where:
Base-Base interactions energy: -416.485
where: short stacking energy: -150.890
Base-Backbone interact. energy: -0.013
local terms energy: -149.931039
where:
bonds (distance) C4'-P energy: -29.133
bonds (distance) P-C4' energy: -27.871
flat angles C4'-P-C4' energy: -28.337
flat angles P-C4'-P energy: -20.597
tors. eta vs tors. theta energy: -43.993
Dist. restrs. and SS energy: 0.715 (S_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: 71
Temperature: 1.150000
Total energy: -531.015916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.015916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.586425 (E_RNA)
where:
Base-Base interactions energy: -388.062
where: short stacking energy: -153.396
Base-Backbone interact. energy: -0.552
local terms energy: -150.972973
where:
bonds (distance) C4'-P energy: -27.617
bonds (distance) P-C4' energy: -28.013
flat angles C4'-P-C4' energy: -30.991
flat angles P-C4'-P energy: -21.074
tors. eta vs tors. theta energy: -43.278
Dist. restrs. and SS energy: 8.571 (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: 1
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -529.239673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.239673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.264811 (E_RNA)
where:
Base-Base interactions energy: -389.853
where: short stacking energy: -150.219
Base-Backbone interact. energy: -0.422
local terms energy: -144.990362
where:
bonds (distance) C4'-P energy: -22.942
bonds (distance) P-C4' energy: -31.356
flat angles C4'-P-C4' energy: -33.749
flat angles P-C4'-P energy: -16.838
tors. eta vs tors. theta energy: -40.104
Dist. restrs. and SS energy: 6.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -460.616318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.616318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.450620 (E_RNA)
where:
Base-Base interactions energy: -337.630
where: short stacking energy: -115.925
Base-Backbone interact. energy: -0.307
local terms energy: -126.681186
where:
bonds (distance) C4'-P energy: -17.101
bonds (distance) P-C4' energy: -29.365
flat angles C4'-P-C4' energy: -26.320
flat angles P-C4'-P energy: -21.998
tors. eta vs tors. theta energy: -31.897
Dist. restrs. and SS energy: 2.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -503.397062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.397062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.593843 (E_RNA)
where:
Base-Base interactions energy: -372.625
where: short stacking energy: -142.545
Base-Backbone interact. energy: -1.418
local terms energy: -133.550854
where:
bonds (distance) C4'-P energy: -18.936
bonds (distance) P-C4' energy: -21.865
flat angles C4'-P-C4' energy: -31.435
flat angles P-C4'-P energy: -23.548
tors. eta vs tors. theta energy: -37.767
Dist. restrs. and SS energy: 4.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -462.294083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.294083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.009249 (E_RNA)
where:
Base-Base interactions energy: -353.822
where: short stacking energy: -128.597
Base-Backbone interact. energy: 1.009
local terms energy: -111.195952
where:
bonds (distance) C4'-P energy: -21.141
bonds (distance) P-C4' energy: -17.219
flat angles C4'-P-C4' energy: -22.351
flat angles P-C4'-P energy: -20.866
tors. eta vs tors. theta energy: -29.619
Dist. restrs. and SS energy: 1.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -638.283230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.283230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.946827 (E_RNA)
where:
Base-Base interactions energy: -463.116
where: short stacking energy: -174.177
Base-Backbone interact. energy: -0.001
local terms energy: -175.830033
where:
bonds (distance) C4'-P energy: -25.326
bonds (distance) P-C4' energy: -35.105
flat angles C4'-P-C4' energy: -34.997
flat angles P-C4'-P energy: -25.108
tors. eta vs tors. theta energy: -55.294
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -632.048517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.048517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.454349 (E_RNA)
where:
Base-Base interactions energy: -458.944
where: short stacking energy: -175.869
Base-Backbone interact. energy: -0.167
local terms energy: -173.343742
where:
bonds (distance) C4'-P energy: -30.113
bonds (distance) P-C4' energy: -30.592
flat angles C4'-P-C4' energy: -33.761
flat angles P-C4'-P energy: -26.810
tors. eta vs tors. theta energy: -52.068
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -584.579328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.579328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.188494 (E_RNA)
where:
Base-Base interactions energy: -433.137
where: short stacking energy: -162.252
Base-Backbone interact. energy: 0.069
local terms energy: -152.121348
where:
bonds (distance) C4'-P energy: -25.673
bonds (distance) P-C4' energy: -27.039
flat angles C4'-P-C4' energy: -32.020
flat angles P-C4'-P energy: -23.144
tors. eta vs tors. theta energy: -44.245
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -611.994891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.994891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.505585 (E_RNA)
where:
Base-Base interactions energy: -452.962
where: short stacking energy: -175.088
Base-Backbone interact. energy: -0.001
local terms energy: -159.542320
where:
bonds (distance) C4'-P energy: -26.331
bonds (distance) P-C4' energy: -29.508
flat angles C4'-P-C4' energy: -30.452
flat angles P-C4'-P energy: -23.520
tors. eta vs tors. theta energy: -49.730
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -555.329205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.329205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.899857 (E_RNA)
where:
Base-Base interactions energy: -413.844
where: short stacking energy: -154.739
Base-Backbone interact. energy: -0.330
local terms energy: -141.725855
where:
bonds (distance) C4'-P energy: -23.037
bonds (distance) P-C4' energy: -28.021
flat angles C4'-P-C4' energy: -30.519
flat angles P-C4'-P energy: -19.678
tors. eta vs tors. theta energy: -40.471
Dist. restrs. and SS energy: 0.571 (S_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: 72
Temperature: 1.150000
Total energy: -534.642174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.642174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.941815 (E_RNA)
where:
Base-Base interactions energy: -399.533
where: short stacking energy: -152.366
Base-Backbone interact. energy: -0.830
local terms energy: -139.579317
where:
bonds (distance) C4'-P energy: -21.977
bonds (distance) P-C4' energy: -27.310
flat angles C4'-P-C4' energy: -22.136
flat angles P-C4'-P energy: -25.190
tors. eta vs tors. theta energy: -42.966
Dist. restrs. and SS energy: 5.300 (S_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: 72
Temperature: 1.200000
Total energy: -478.865413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.865413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.089983 (E_RNA)
where:
Base-Base interactions energy: -340.723
where: short stacking energy: -130.623
Base-Backbone interact. energy: -1.467
local terms energy: -144.899915
where:
bonds (distance) C4'-P energy: -25.086
bonds (distance) P-C4' energy: -33.285
flat angles C4'-P-C4' energy: -32.760
flat angles P-C4'-P energy: -19.556
tors. eta vs tors. theta energy: -34.213
Dist. restrs. and SS energy: 8.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -509.921134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.921134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.783543 (E_RNA)
where:
Base-Base interactions energy: -386.415
where: short stacking energy: -142.635
Base-Backbone interact. energy: -0.258
local terms energy: -130.110958
where:
bonds (distance) C4'-P energy: -18.793
bonds (distance) P-C4' energy: -21.600
flat angles C4'-P-C4' energy: -32.420
flat angles P-C4'-P energy: -15.780
tors. eta vs tors. theta energy: -41.518
Dist. restrs. and SS energy: 6.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -495.547781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.547781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.817314 (E_RNA)
where:
Base-Base interactions energy: -374.323
where: short stacking energy: -148.332
Base-Backbone interact. energy: 1.022
local terms energy: -129.516743
where:
bonds (distance) C4'-P energy: -19.753
bonds (distance) P-C4' energy: -20.721
flat angles C4'-P-C4' energy: -27.212
flat angles P-C4'-P energy: -21.661
tors. eta vs tors. theta energy: -40.168
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: 10
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -463.693307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.693307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.013991 (E_RNA)
where:
Base-Base interactions energy: -339.969
where: short stacking energy: -116.715
Base-Backbone interact. energy: 1.774
local terms energy: -128.474095
where:
bonds (distance) C4'-P energy: -21.454
bonds (distance) P-C4' energy: -29.064
flat angles C4'-P-C4' energy: -27.584
flat angles P-C4'-P energy: -21.275
tors. eta vs tors. theta energy: -29.097
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -636.438759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.438759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.699326 (E_RNA)
where:
Base-Base interactions energy: -465.354
where: short stacking energy: -175.801
Base-Backbone interact. energy: -0.125
local terms energy: -171.220718
where:
bonds (distance) C4'-P energy: -30.257
bonds (distance) P-C4' energy: -33.917
flat angles C4'-P-C4' energy: -31.351
flat angles P-C4'-P energy: -25.729
tors. eta vs tors. theta energy: -49.967
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -642.329079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.329079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.370870 (E_RNA)
where:
Base-Base interactions energy: -469.327
where: short stacking energy: -182.399
Base-Backbone interact. energy: -0.001
local terms energy: -173.042780
where:
bonds (distance) C4'-P energy: -30.019
bonds (distance) P-C4' energy: -29.609
flat angles C4'-P-C4' energy: -32.212
flat angles P-C4'-P energy: -26.347
tors. eta vs tors. theta energy: -54.856
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -592.342636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.342636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.993994 (E_RNA)
where:
Base-Base interactions energy: -433.429
where: short stacking energy: -158.462
Base-Backbone interact. energy: 0.807
local terms energy: -160.372082
where:
bonds (distance) C4'-P energy: -31.044
bonds (distance) P-C4' energy: -28.181
flat angles C4'-P-C4' energy: -34.330
flat angles P-C4'-P energy: -22.197
tors. eta vs tors. theta energy: -44.621
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -580.255233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.255233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.963613 (E_RNA)
where:
Base-Base interactions energy: -433.505
where: short stacking energy: -159.284
Base-Backbone interact. energy: -1.724
local terms energy: -145.734454
where:
bonds (distance) C4'-P energy: -24.757
bonds (distance) P-C4' energy: -26.651
flat angles C4'-P-C4' energy: -32.837
flat angles P-C4'-P energy: -22.059
tors. eta vs tors. theta energy: -39.431
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -610.510890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.510890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.755602 (E_RNA)
where:
Base-Base interactions energy: -441.248
where: short stacking energy: -170.701
Base-Backbone interact. energy: -0.004
local terms energy: -169.503544
where:
bonds (distance) C4'-P energy: -34.077
bonds (distance) P-C4' energy: -29.277
flat angles C4'-P-C4' energy: -32.726
flat angles P-C4'-P energy: -19.196
tors. eta vs tors. theta energy: -54.227
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -473.677519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.677519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.454022 (E_RNA)
where:
Base-Base interactions energy: -350.572
where: short stacking energy: -123.636
Base-Backbone interact. energy: 4.196
local terms energy: -133.077479
where:
bonds (distance) C4'-P energy: -26.559
bonds (distance) P-C4' energy: -22.598
flat angles C4'-P-C4' energy: -29.373
flat angles P-C4'-P energy: -21.412
tors. eta vs tors. theta energy: -33.135
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: 7, replica: 9
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -515.545754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.545754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.930083 (E_RNA)
where:
Base-Base interactions energy: -380.343
where: short stacking energy: -137.785
Base-Backbone interact. energy: -0.724
local terms energy: -139.863852
where:
bonds (distance) C4'-P energy: -20.244
bonds (distance) P-C4' energy: -31.105
flat angles C4'-P-C4' energy: -27.564
flat angles P-C4'-P energy: -20.190
tors. eta vs tors. theta energy: -40.761
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: 8, replica: 5
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -508.970231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.970231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.371295 (E_RNA)
where:
Base-Base interactions energy: -387.363
where: short stacking energy: -141.882
Base-Backbone interact. energy: 2.538
local terms energy: -128.546147
where:
bonds (distance) C4'-P energy: -19.014
bonds (distance) P-C4' energy: -30.782
flat angles C4'-P-C4' energy: -26.415
flat angles P-C4'-P energy: -12.794
tors. eta vs tors. theta energy: -39.542
Dist. restrs. and SS energy: 4.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -515.337452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.337452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.378752 (E_RNA)
where:
Base-Base interactions energy: -377.562
where: short stacking energy: -137.169
Base-Backbone interact. energy: 0.364
local terms energy: -140.180017
where:
bonds (distance) C4'-P energy: -26.270
bonds (distance) P-C4' energy: -27.556
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -17.136
tors. eta vs tors. theta energy: -38.418
Dist. restrs. and SS energy: 2.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -448.043009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.043009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.025144 (E_RNA)
where:
Base-Base interactions energy: -339.677
where: short stacking energy: -125.019
Base-Backbone interact. energy: 2.368
local terms energy: -115.505580
where:
bonds (distance) C4'-P energy: -25.195
bonds (distance) P-C4' energy: -24.609
flat angles C4'-P-C4' energy: -23.245
flat angles P-C4'-P energy: -14.770
tors. eta vs tors. theta energy: -27.688
Dist. restrs. and SS energy: 3.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -636.809624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.809624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.026178 (E_RNA)
where:
Base-Base interactions energy: -471.116
where: short stacking energy: -182.336
Base-Backbone interact. energy: -0.001
local terms energy: -165.908536
where:
bonds (distance) C4'-P energy: -28.042
bonds (distance) P-C4' energy: -33.432
flat angles C4'-P-C4' energy: -29.083
flat angles P-C4'-P energy: -23.347
tors. eta vs tors. theta energy: -52.005
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -626.298688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.298688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.688162 (E_RNA)
where:
Base-Base interactions energy: -456.582
where: short stacking energy: -178.105
Base-Backbone interact. energy: -0.001
local terms energy: -170.327176
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -30.153
flat angles C4'-P-C4' energy: -36.698
flat angles P-C4'-P energy: -26.584
tors. eta vs tors. theta energy: -52.952
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -585.260799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.260799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.803474 (E_RNA)
where:
Base-Base interactions energy: -433.087
where: short stacking energy: -159.774
Base-Backbone interact. energy: -0.773
local terms energy: -151.943507
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -30.412
flat angles C4'-P-C4' energy: -31.147
flat angles P-C4'-P energy: -21.981
tors. eta vs tors. theta energy: -42.907
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -583.232534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.232534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.779695 (E_RNA)
where:
Base-Base interactions energy: -430.712
where: short stacking energy: -158.892
Base-Backbone interact. energy: 3.836
local terms energy: -159.479855
where:
bonds (distance) C4'-P energy: -30.880
bonds (distance) P-C4' energy: -31.308
flat angles C4'-P-C4' energy: -32.675
flat angles P-C4'-P energy: -20.935
tors. eta vs tors. theta energy: -43.681
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.576 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -608.709476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.709476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.909405 (E_RNA)
where:
Base-Base interactions energy: -452.971
where: short stacking energy: -173.924
Base-Backbone interact. energy: -0.003
local terms energy: -155.936039
where:
bonds (distance) C4'-P energy: -18.082
bonds (distance) P-C4' energy: -33.903
flat angles C4'-P-C4' energy: -32.103
flat angles P-C4'-P energy: -19.668
tors. eta vs tors. theta energy: -52.180
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -478.724597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.724597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.675287 (E_RNA)
where:
Base-Base interactions energy: -355.934
where: short stacking energy: -132.354
Base-Backbone interact. energy: 1.974
local terms energy: -135.714533
where:
bonds (distance) C4'-P energy: -25.295
bonds (distance) P-C4' energy: -26.127
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -19.576
tors. eta vs tors. theta energy: -36.059
Dist. restrs. and SS energy: 10.951 (S_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: 74
Temperature: 1.200000
Total energy: -511.590996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.590996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.732533 (E_RNA)
where:
Base-Base interactions energy: -394.191
where: short stacking energy: -150.363
Base-Backbone interact. energy: -1.474
local terms energy: -124.067144
where:
bonds (distance) C4'-P energy: -18.749
bonds (distance) P-C4' energy: -25.487
flat angles C4'-P-C4' energy: -23.050
flat angles P-C4'-P energy: -20.441
tors. eta vs tors. theta energy: -36.341
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: 9
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -516.928472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.928472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.135641 (E_RNA)
where:
Base-Base interactions energy: -385.712
where: short stacking energy: -147.308
Base-Backbone interact. energy: -0.657
local terms energy: -136.766334
where:
bonds (distance) C4'-P energy: -24.475
bonds (distance) P-C4' energy: -22.894
flat angles C4'-P-C4' energy: -31.862
flat angles P-C4'-P energy: -15.172
tors. eta vs tors. theta energy: -42.364
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: 1
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -506.936273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.936273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.480389 (E_RNA)
where:
Base-Base interactions energy: -366.545
where: short stacking energy: -138.568
Base-Backbone interact. energy: -0.083
local terms energy: -141.851972
where:
bonds (distance) C4'-P energy: -26.100
bonds (distance) P-C4' energy: -28.506
flat angles C4'-P-C4' energy: -26.217
flat angles P-C4'-P energy: -19.729
tors. eta vs tors. theta energy: -41.300
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -431.729197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.729197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.140386 (E_RNA)
where:
Base-Base interactions energy: -316.075
where: short stacking energy: -116.371
Base-Backbone interact. energy: -0.610
local terms energy: -120.677468
where:
bonds (distance) C4'-P energy: -26.672
bonds (distance) P-C4' energy: -22.987
flat angles C4'-P-C4' energy: -28.524
flat angles P-C4'-P energy: -12.183
tors. eta vs tors. theta energy: -30.313
Dist. restrs. and SS energy: 5.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -637.240131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.240131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.573917 (E_RNA)
where:
Base-Base interactions energy: -467.619
where: short stacking energy: -179.250
Base-Backbone interact. energy: -0.244
local terms energy: -169.710272
where:
bonds (distance) C4'-P energy: -31.684
bonds (distance) P-C4' energy: -26.103
flat angles C4'-P-C4' energy: -35.960
flat angles P-C4'-P energy: -22.217
tors. eta vs tors. theta energy: -53.746
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -598.020981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.020981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.058074 (E_RNA)
where:
Base-Base interactions energy: -439.548
where: short stacking energy: -159.788
Base-Backbone interact. energy: -1.517
local terms energy: -157.993445
where:
bonds (distance) C4'-P energy: -28.769
bonds (distance) P-C4' energy: -30.643
flat angles C4'-P-C4' energy: -32.371
flat angles P-C4'-P energy: -22.311
tors. eta vs tors. theta energy: -43.900
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -625.168813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.168813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.387441 (E_RNA)
where:
Base-Base interactions energy: -464.570
where: short stacking energy: -178.995
Base-Backbone interact. energy: -0.580
local terms energy: -160.236721
where:
bonds (distance) C4'-P energy: -28.666
bonds (distance) P-C4' energy: -18.878
flat angles C4'-P-C4' energy: -35.252
flat angles P-C4'-P energy: -24.683
tors. eta vs tors. theta energy: -52.758
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -614.614941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.614941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.853851 (E_RNA)
where:
Base-Base interactions energy: -463.463
where: short stacking energy: -178.104
Base-Backbone interact. energy: -0.001
local terms energy: -151.389317
where:
bonds (distance) C4'-P energy: -22.197
bonds (distance) P-C4' energy: -23.704
flat angles C4'-P-C4' energy: -34.466
flat angles P-C4'-P energy: -22.899
tors. eta vs tors. theta energy: -48.124
Dist. restrs. and SS energy: 0.239 (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: 7
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -578.991997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.991997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.251806 (E_RNA)
where:
Base-Base interactions energy: -441.137
where: short stacking energy: -164.182
Base-Backbone interact. energy: -0.588
local terms energy: -137.526835
where:
bonds (distance) C4'-P energy: -24.039
bonds (distance) P-C4' energy: -22.822
flat angles C4'-P-C4' energy: -31.112
flat angles P-C4'-P energy: -17.296
tors. eta vs tors. theta energy: -42.257
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -522.265035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.265035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.209537 (E_RNA)
where:
Base-Base interactions energy: -403.386
where: short stacking energy: -147.438
Base-Backbone interact. energy: 0.327
local terms energy: -121.149663
where:
bonds (distance) C4'-P energy: -22.068
bonds (distance) P-C4' energy: -18.523
flat angles C4'-P-C4' energy: -28.578
flat angles P-C4'-P energy: -12.164
tors. eta vs tors. theta energy: -39.817
Dist. restrs. and SS energy: 1.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -484.848962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.848962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.574622 (E_RNA)
where:
Base-Base interactions energy: -358.849
where: short stacking energy: -129.018
Base-Backbone interact. energy: 2.888
local terms energy: -131.613595
where:
bonds (distance) C4'-P energy: -29.336
bonds (distance) P-C4' energy: -28.663
flat angles C4'-P-C4' energy: -28.218
flat angles P-C4'-P energy: -14.444
tors. eta vs tors. theta energy: -30.953
Dist. restrs. and SS energy: 2.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -502.462181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.462181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.980893 (E_RNA)
where:
Base-Base interactions energy: -371.953
where: short stacking energy: -132.015
Base-Backbone interact. energy: -0.655
local terms energy: -137.372694
where:
bonds (distance) C4'-P energy: -27.268
bonds (distance) P-C4' energy: -20.008
flat angles C4'-P-C4' energy: -32.325
flat angles P-C4'-P energy: -18.512
tors. eta vs tors. theta energy: -39.259
Dist. restrs. and SS energy: 7.519 (S_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: 75
Temperature: 1.300000
Total energy: -496.578581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.578581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.868707 (E_RNA)
where:
Base-Base interactions energy: -365.633
where: short stacking energy: -129.074
Base-Backbone interact. energy: -0.107
local terms energy: -133.128866
where:
bonds (distance) C4'-P energy: -19.617
bonds (distance) P-C4' energy: -29.060
flat angles C4'-P-C4' energy: -32.328
flat angles P-C4'-P energy: -11.696
tors. eta vs tors. theta energy: -40.429
Dist. restrs. and SS energy: 2.290 (S_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: 75
Temperature: 1.350000
Total energy: -438.237042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.237042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.514459 (E_RNA)
where:
Base-Base interactions energy: -321.190
where: short stacking energy: -110.540
Base-Backbone interact. energy: 1.309
local terms energy: -125.755149
where:
bonds (distance) C4'-P energy: -28.352
bonds (distance) P-C4' energy: -30.327
flat angles C4'-P-C4' energy: -25.835
flat angles P-C4'-P energy: -18.127
tors. eta vs tors. theta energy: -23.115
Dist. restrs. and SS energy: 6.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -644.705684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.705684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.090001 (E_RNA)
where:
Base-Base interactions energy: -461.140
where: short stacking energy: -182.678
Base-Backbone interact. energy: -0.001
local terms energy: -183.949360
where:
bonds (distance) C4'-P energy: -30.206
bonds (distance) P-C4' energy: -32.193
flat angles C4'-P-C4' energy: -37.373
flat angles P-C4'-P energy: -28.565
tors. eta vs tors. theta energy: -55.612
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -589.040266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.040266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.513674 (E_RNA)
where:
Base-Base interactions energy: -437.618
where: short stacking energy: -159.438
Base-Backbone interact. energy: -0.569
local terms energy: -152.326767
where:
bonds (distance) C4'-P energy: -24.493
bonds (distance) P-C4' energy: -27.184
flat angles C4'-P-C4' energy: -32.861
flat angles P-C4'-P energy: -25.884
tors. eta vs tors. theta energy: -41.905
Dist. restrs. and SS energy: 1.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -623.666786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.666786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.046985 (E_RNA)
where:
Base-Base interactions energy: -455.359
where: short stacking energy: -172.591
Base-Backbone interact. energy: -0.211
local terms energy: -168.476719
where:
bonds (distance) C4'-P energy: -29.540
bonds (distance) P-C4' energy: -25.989
flat angles C4'-P-C4' energy: -33.944
flat angles P-C4'-P energy: -27.487
tors. eta vs tors. theta energy: -51.516
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -614.511970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.511970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.719808 (E_RNA)
where:
Base-Base interactions energy: -449.894
where: short stacking energy: -169.996
Base-Backbone interact. energy: 1.159
local terms energy: -165.985318
where:
bonds (distance) C4'-P energy: -24.659
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -33.750
flat angles P-C4'-P energy: -26.562
tors. eta vs tors. theta energy: -52.007
Dist. restrs. and SS energy: 0.208 (S_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: 76
Temperature: 1.100000
Total energy: -567.087486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.087486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.322788 (E_RNA)
where:
Base-Base interactions energy: -432.371
where: short stacking energy: -166.284
Base-Backbone interact. energy: 0.261
local terms energy: -135.213112
where:
bonds (distance) C4'-P energy: -22.850
bonds (distance) P-C4' energy: -32.048
flat angles C4'-P-C4' energy: -23.116
flat angles P-C4'-P energy: -13.190
tors. eta vs tors. theta energy: -44.009
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -537.972405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.972405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.720314 (E_RNA)
where:
Base-Base interactions energy: -407.549
where: short stacking energy: -155.906
Base-Backbone interact. energy: -1.769
local terms energy: -131.489552
where:
bonds (distance) C4'-P energy: -24.838
bonds (distance) P-C4' energy: -20.960
flat angles C4'-P-C4' energy: -24.493
flat angles P-C4'-P energy: -21.084
tors. eta vs tors. theta energy: -40.114
Dist. restrs. and SS energy: 2.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -513.165700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.165700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.478269 (E_RNA)
where:
Base-Base interactions energy: -373.007
where: short stacking energy: -142.836
Base-Backbone interact. energy: -0.631
local terms energy: -147.840409
where:
bonds (distance) C4'-P energy: -30.339
bonds (distance) P-C4' energy: -28.520
flat angles C4'-P-C4' energy: -27.617
flat angles P-C4'-P energy: -21.636
tors. eta vs tors. theta energy: -39.728
Dist. restrs. and SS energy: 8.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -476.058250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.058250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.717718 (E_RNA)
where:
Base-Base interactions energy: -360.256
where: short stacking energy: -132.188
Base-Backbone interact. energy: -0.889
local terms energy: -124.572978
where:
bonds (distance) C4'-P energy: -22.411
bonds (distance) P-C4' energy: -23.596
flat angles C4'-P-C4' energy: -27.914
flat angles P-C4'-P energy: -14.964
tors. eta vs tors. theta energy: -35.688
Dist. restrs. and SS energy: 9.659 (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: 1
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -511.142782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.142782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.522182 (E_RNA)
where:
Base-Base interactions energy: -383.113
where: short stacking energy: -147.750
Base-Backbone interact. energy: -0.278
local terms energy: -129.131621
where:
bonds (distance) C4'-P energy: -22.729
bonds (distance) P-C4' energy: -19.824
flat angles C4'-P-C4' energy: -29.638
flat angles P-C4'-P energy: -19.388
tors. eta vs tors. theta energy: -37.553
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -430.778248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.778248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.871486 (E_RNA)
where:
Base-Base interactions energy: -318.961
where: short stacking energy: -111.015
Base-Backbone interact. energy: 0.505
local terms energy: -119.416018
where:
bonds (distance) C4'-P energy: -23.453
bonds (distance) P-C4' energy: -22.225
flat angles C4'-P-C4' energy: -28.930
flat angles P-C4'-P energy: -17.521
tors. eta vs tors. theta energy: -27.287
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: 8
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -644.847773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.847773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.379940 (E_RNA)
where:
Base-Base interactions energy: -464.825
where: short stacking energy: -179.757
Base-Backbone interact. energy: -1.366
local terms energy: -179.188602
where:
bonds (distance) C4'-P energy: -30.096
bonds (distance) P-C4' energy: -31.317
flat angles C4'-P-C4' energy: -36.085
flat angles P-C4'-P energy: -28.406
tors. eta vs tors. theta energy: -53.284
Dist. restrs. and SS energy: 0.532 (S_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: 77
Temperature: 0.950000
Total energy: -631.769492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.769492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.976365 (E_RNA)
where:
Base-Base interactions energy: -458.456
where: short stacking energy: -179.193
Base-Backbone interact. energy: -0.286
local terms energy: -173.234024
where:
bonds (distance) C4'-P energy: -32.080
bonds (distance) P-C4' energy: -30.426
flat angles C4'-P-C4' energy: -33.973
flat angles P-C4'-P energy: -24.074
tors. eta vs tors. theta energy: -52.681
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -588.063545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.063545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.209475 (E_RNA)
where:
Base-Base interactions energy: -438.648
where: short stacking energy: -166.249
Base-Backbone interact. energy: -0.424
local terms energy: -150.137917
where:
bonds (distance) C4'-P energy: -31.259
bonds (distance) P-C4' energy: -21.593
flat angles C4'-P-C4' energy: -30.027
flat angles P-C4'-P energy: -22.762
tors. eta vs tors. theta energy: -44.498
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -622.170347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.170347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.413613 (E_RNA)
where:
Base-Base interactions energy: -457.381
where: short stacking energy: -177.709
Base-Backbone interact. energy: -0.280
local terms energy: -164.752318
where:
bonds (distance) C4'-P energy: -24.432
bonds (distance) P-C4' energy: -26.698
flat angles C4'-P-C4' energy: -36.577
flat angles P-C4'-P energy: -23.782
tors. eta vs tors. theta energy: -53.263
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -571.439771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.439771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.276706 (E_RNA)
where:
Base-Base interactions energy: -421.589
where: short stacking energy: -157.128
Base-Backbone interact. energy: 0.957
local terms energy: -151.644461
where:
bonds (distance) C4'-P energy: -28.671
bonds (distance) P-C4' energy: -25.208
flat angles C4'-P-C4' energy: -33.011
flat angles P-C4'-P energy: -21.580
tors. eta vs tors. theta energy: -43.175
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -531.628017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.628017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.090943 (E_RNA)
where:
Base-Base interactions energy: -394.917
where: short stacking energy: -149.594
Base-Backbone interact. energy: 0.141
local terms energy: -141.315152
where:
bonds (distance) C4'-P energy: -30.497
bonds (distance) P-C4' energy: -23.737
flat angles C4'-P-C4' energy: -24.407
flat angles P-C4'-P energy: -20.440
tors. eta vs tors. theta energy: -42.234
Dist. restrs. and SS energy: 4.463 (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: 5
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -518.922647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.922647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.644291 (E_RNA)
where:
Base-Base interactions energy: -388.203
where: short stacking energy: -138.240
Base-Backbone interact. energy: -1.317
local terms energy: -134.124939
where:
bonds (distance) C4'-P energy: -22.829
bonds (distance) P-C4' energy: -24.381
flat angles C4'-P-C4' energy: -21.145
flat angles P-C4'-P energy: -24.827
tors. eta vs tors. theta energy: -40.943
Dist. restrs. and SS energy: 4.722 (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: 1
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -482.342583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.342583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.937183 (E_RNA)
where:
Base-Base interactions energy: -355.860
where: short stacking energy: -122.556
Base-Backbone interact. energy: -0.279
local terms energy: -127.798916
where:
bonds (distance) C4'-P energy: -24.754
bonds (distance) P-C4' energy: -26.370
flat angles C4'-P-C4' energy: -29.009
flat angles P-C4'-P energy: -11.812
tors. eta vs tors. theta energy: -35.855
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -463.364520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.364520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.462460 (E_RNA)
where:
Base-Base interactions energy: -343.106
where: short stacking energy: -125.087
Base-Backbone interact. energy: -0.383
local terms energy: -131.973901
where:
bonds (distance) C4'-P energy: -23.636
bonds (distance) P-C4' energy: -28.640
flat angles C4'-P-C4' energy: -29.738
flat angles P-C4'-P energy: -12.671
tors. eta vs tors. theta energy: -37.290
Dist. restrs. and SS energy: 12.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -449.538661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.538661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.703357 (E_RNA)
where:
Base-Base interactions energy: -349.535
where: short stacking energy: -122.364
Base-Backbone interact. energy: 0.283
local terms energy: -105.305384
where:
bonds (distance) C4'-P energy: -20.397
bonds (distance) P-C4' energy: -16.141
flat angles C4'-P-C4' energy: -27.253
flat angles P-C4'-P energy: -12.620
tors. eta vs tors. theta energy: -28.894
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.853 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -642.267965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.267965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.494947 (E_RNA)
where:
Base-Base interactions energy: -465.989
where: short stacking energy: -176.937
Base-Backbone interact. energy: -0.004
local terms energy: -176.501645
where:
bonds (distance) C4'-P energy: -27.465
bonds (distance) P-C4' energy: -30.931
flat angles C4'-P-C4' energy: -36.806
flat angles P-C4'-P energy: -27.174
tors. eta vs tors. theta energy: -54.126
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -637.280379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.280379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.529626 (E_RNA)
where:
Base-Base interactions energy: -466.357
where: short stacking energy: -181.002
Base-Backbone interact. energy: -0.000
local terms energy: -171.172526
where:
bonds (distance) C4'-P energy: -29.791
bonds (distance) P-C4' energy: -25.238
flat angles C4'-P-C4' energy: -35.569
flat angles P-C4'-P energy: -26.956
tors. eta vs tors. theta energy: -53.618
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -620.415655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.415655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.659190 (E_RNA)
where:
Base-Base interactions energy: -454.766
where: short stacking energy: -176.386
Base-Backbone interact. energy: 0.326
local terms energy: -167.267366
where:
bonds (distance) C4'-P energy: -28.216
bonds (distance) P-C4' energy: -31.094
flat angles C4'-P-C4' energy: -30.413
flat angles P-C4'-P energy: -24.937
tors. eta vs tors. theta energy: -52.606
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -583.882640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.882640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.019415 (E_RNA)
where:
Base-Base interactions energy: -426.716
where: short stacking energy: -158.127
Base-Backbone interact. energy: 0.741
local terms energy: -158.044334
where:
bonds (distance) C4'-P energy: -32.690
bonds (distance) P-C4' energy: -25.312
flat angles C4'-P-C4' energy: -32.623
flat angles P-C4'-P energy: -26.204
tors. eta vs tors. theta energy: -41.216
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -568.263980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.263980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.075719 (E_RNA)
where:
Base-Base interactions energy: -426.810
where: short stacking energy: -154.558
Base-Backbone interact. energy: 2.600
local terms energy: -144.865692
where:
bonds (distance) C4'-P energy: -27.977
bonds (distance) P-C4' energy: -26.660
flat angles C4'-P-C4' energy: -29.052
flat angles P-C4'-P energy: -18.151
tors. eta vs tors. theta energy: -43.027
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -531.823120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.823120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.350769 (E_RNA)
where:
Base-Base interactions energy: -395.986
where: short stacking energy: -153.859
Base-Backbone interact. energy: -1.290
local terms energy: -140.074862
where:
bonds (distance) C4'-P energy: -25.473
bonds (distance) P-C4' energy: -28.358
flat angles C4'-P-C4' energy: -24.248
flat angles P-C4'-P energy: -20.559
tors. eta vs tors. theta energy: -41.437
Dist. restrs. and SS energy: 5.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -493.089183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.089183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.789377 (E_RNA)
where:
Base-Base interactions energy: -363.583
where: short stacking energy: -144.294
Base-Backbone interact. energy: -0.074
local terms energy: -136.132212
where:
bonds (distance) C4'-P energy: -24.506
bonds (distance) P-C4' energy: -25.276
flat angles C4'-P-C4' energy: -26.292
flat angles P-C4'-P energy: -19.908
tors. eta vs tors. theta energy: -40.150
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: 8, replica: 5
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -517.440478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.440478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.839976 (E_RNA)
where:
Base-Base interactions energy: -390.920
where: short stacking energy: -145.253
Base-Backbone interact. energy: -0.830
local terms energy: -128.090186
where:
bonds (distance) C4'-P energy: -20.701
bonds (distance) P-C4' energy: -24.933
flat angles C4'-P-C4' energy: -28.889
flat angles P-C4'-P energy: -13.551
tors. eta vs tors. theta energy: -40.017
Dist. restrs. and SS energy: 2.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -459.735588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.735588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.943111 (E_RNA)
where:
Base-Base interactions energy: -338.442
where: short stacking energy: -124.824
Base-Backbone interact. energy: -0.634
local terms energy: -127.183760
where:
bonds (distance) C4'-P energy: -19.731
bonds (distance) P-C4' energy: -31.126
flat angles C4'-P-C4' energy: -27.362
flat angles P-C4'-P energy: -18.538
tors. eta vs tors. theta energy: -30.427
Dist. restrs. and SS energy: 5.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -449.436797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.436797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.276048 (E_RNA)
where:
Base-Base interactions energy: -332.891
where: short stacking energy: -126.243
Base-Backbone interact. energy: -0.568
local terms energy: -123.816320
where:
bonds (distance) C4'-P energy: -18.473
bonds (distance) P-C4' energy: -26.710
flat angles C4'-P-C4' energy: -27.269
flat angles P-C4'-P energy: -18.612
tors. eta vs tors. theta energy: -32.752
Dist. restrs. and SS energy: 7.839 (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: 8
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -644.675899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.675899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.797273 (E_RNA)
where:
Base-Base interactions energy: -475.151
where: short stacking energy: -183.754
Base-Backbone interact. energy: -0.001
local terms energy: -169.645457
where:
bonds (distance) C4'-P energy: -27.511
bonds (distance) P-C4' energy: -31.381
flat angles C4'-P-C4' energy: -35.982
flat angles P-C4'-P energy: -22.447
tors. eta vs tors. theta energy: -52.325
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -638.810386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.810386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.175750 (E_RNA)
where:
Base-Base interactions energy: -463.608
where: short stacking energy: -180.297
Base-Backbone interact. energy: -0.003
local terms energy: -175.564135
where:
bonds (distance) C4'-P energy: -25.638
bonds (distance) P-C4' energy: -31.716
flat angles C4'-P-C4' energy: -36.193
flat angles P-C4'-P energy: -28.664
tors. eta vs tors. theta energy: -53.352
Dist. restrs. and SS energy: 0.365 (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: 4
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -629.576573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.576573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.896268 (E_RNA)
where:
Base-Base interactions energy: -463.436
where: short stacking energy: -175.620
Base-Backbone interact. energy: -0.007
local terms energy: -166.543368
where:
bonds (distance) C4'-P energy: -29.771
bonds (distance) P-C4' energy: -33.923
flat angles C4'-P-C4' energy: -29.662
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -49.728
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -580.596498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.596498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.009936 (E_RNA)
where:
Base-Base interactions energy: -428.907
where: short stacking energy: -159.805
Base-Backbone interact. energy: 1.049
local terms energy: -153.151481
where:
bonds (distance) C4'-P energy: -28.115
bonds (distance) P-C4' energy: -25.291
flat angles C4'-P-C4' energy: -32.607
flat angles P-C4'-P energy: -23.124
tors. eta vs tors. theta energy: -44.014
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -567.640113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.640113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.455233 (E_RNA)
where:
Base-Base interactions energy: -420.689
where: short stacking energy: -154.089
Base-Backbone interact. energy: 3.013
local terms energy: -150.778540
where:
bonds (distance) C4'-P energy: -25.079
bonds (distance) P-C4' energy: -31.436
flat angles C4'-P-C4' energy: -31.591
flat angles P-C4'-P energy: -20.689
tors. eta vs tors. theta energy: -41.983
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -523.428346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.428346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.230136 (E_RNA)
where:
Base-Base interactions energy: -391.210
where: short stacking energy: -149.437
Base-Backbone interact. energy: -0.043
local terms energy: -136.976885
where:
bonds (distance) C4'-P energy: -25.150
bonds (distance) P-C4' energy: -23.452
flat angles C4'-P-C4' energy: -30.716
flat angles P-C4'-P energy: -16.976
tors. eta vs tors. theta energy: -40.682
Dist. restrs. and SS energy: 4.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -495.349680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.349680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.307126 (E_RNA)
where:
Base-Base interactions energy: -354.776
where: short stacking energy: -127.834
Base-Backbone interact. energy: 0.135
local terms energy: -143.665849
where:
bonds (distance) C4'-P energy: -25.292
bonds (distance) P-C4' energy: -24.529
flat angles C4'-P-C4' energy: -35.690
flat angles P-C4'-P energy: -19.205
tors. eta vs tors. theta energy: -38.951
Dist. restrs. and SS energy: 2.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -518.435104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.435104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.510027 (E_RNA)
where:
Base-Base interactions energy: -394.828
where: short stacking energy: -152.418
Base-Backbone interact. energy: -0.663
local terms energy: -130.019023
where:
bonds (distance) C4'-P energy: -20.853
bonds (distance) P-C4' energy: -22.219
flat angles C4'-P-C4' energy: -30.257
flat angles P-C4'-P energy: -15.758
tors. eta vs tors. theta energy: -40.932
Dist. restrs. and SS energy: 7.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -459.460648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.460648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.906470 (E_RNA)
where:
Base-Base interactions energy: -328.417
where: short stacking energy: -113.296
Base-Backbone interact. energy: -1.420
local terms energy: -132.070077
where:
bonds (distance) C4'-P energy: -28.633
bonds (distance) P-C4' energy: -27.444
flat angles C4'-P-C4' energy: -30.862
flat angles P-C4'-P energy: -17.312
tors. eta vs tors. theta energy: -27.818
Dist. restrs. and SS energy: 2.446 (S_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: 79
Temperature: 1.350000
Total energy: -455.788213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.788213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.118164 (E_RNA)
where:
Base-Base interactions energy: -346.580
where: short stacking energy: -129.609
Base-Backbone interact. energy: 3.176
local terms energy: -116.714497
where:
bonds (distance) C4'-P energy: -18.937
bonds (distance) P-C4' energy: -22.745
flat angles C4'-P-C4' energy: -24.118
flat angles P-C4'-P energy: -16.484
tors. eta vs tors. theta energy: -34.431
Dist. restrs. and SS energy: 4.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -638.306641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.306641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.447680 (E_RNA)
where:
Base-Base interactions energy: -466.238
where: short stacking energy: -175.584
Base-Backbone interact. energy: -0.330
local terms energy: -171.878863
where:
bonds (distance) C4'-P energy: -25.311
bonds (distance) P-C4' energy: -35.413
flat angles C4'-P-C4' energy: -35.645
flat angles P-C4'-P energy: -22.572
tors. eta vs tors. theta energy: -52.937
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -629.980612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.980612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.040573 (E_RNA)
where:
Base-Base interactions energy: -462.379
where: short stacking energy: -175.204
Base-Backbone interact. energy: -0.005
local terms energy: -167.656524
where:
bonds (distance) C4'-P energy: -30.401
bonds (distance) P-C4' energy: -21.901
flat angles C4'-P-C4' energy: -34.546
flat angles P-C4'-P energy: -27.684
tors. eta vs tors. theta energy: -53.124
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -618.974445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.974445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.118036 (E_RNA)
where:
Base-Base interactions energy: -460.195
where: short stacking energy: -175.296
Base-Backbone interact. energy: -0.002
local terms energy: -159.582739
where:
bonds (distance) C4'-P energy: -20.307
bonds (distance) P-C4' energy: -25.244
flat angles C4'-P-C4' energy: -35.865
flat angles P-C4'-P energy: -24.671
tors. eta vs tors. theta energy: -53.495
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -572.510965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.510965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.812116 (E_RNA)
where:
Base-Base interactions energy: -424.165
where: short stacking energy: -157.433
Base-Backbone interact. energy: 0.957
local terms energy: -149.604512
where:
bonds (distance) C4'-P energy: -22.273
bonds (distance) P-C4' energy: -29.108
flat angles C4'-P-C4' energy: -29.252
flat angles P-C4'-P energy: -23.480
tors. eta vs tors. theta energy: -45.492
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -567.918951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.918951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.511714 (E_RNA)
where:
Base-Base interactions energy: -428.854
where: short stacking energy: -153.876
Base-Backbone interact. energy: 0.288
local terms energy: -139.946067
where:
bonds (distance) C4'-P energy: -17.952
bonds (distance) P-C4' energy: -26.685
flat angles C4'-P-C4' energy: -26.752
flat angles P-C4'-P energy: -25.722
tors. eta vs tors. theta energy: -42.836
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -512.428307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.428307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.583570 (E_RNA)
where:
Base-Base interactions energy: -373.733
where: short stacking energy: -139.994
Base-Backbone interact. energy: -1.330
local terms energy: -147.520472
where:
bonds (distance) C4'-P energy: -29.977
bonds (distance) P-C4' energy: -33.617
flat angles C4'-P-C4' energy: -26.617
flat angles P-C4'-P energy: -17.955
tors. eta vs tors. theta energy: -39.355
Dist. restrs. and SS energy: 10.155 (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: 1
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -495.504778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.504778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.254667 (E_RNA)
where:
Base-Base interactions energy: -370.647
where: short stacking energy: -138.326
Base-Backbone interact. energy: -0.545
local terms energy: -128.063637
where:
bonds (distance) C4'-P energy: -24.330
bonds (distance) P-C4' energy: -24.011
flat angles C4'-P-C4' energy: -26.916
flat angles P-C4'-P energy: -15.937
tors. eta vs tors. theta energy: -36.870
Dist. restrs. and SS energy: 3.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -507.440231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.440231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.895855 (E_RNA)
where:
Base-Base interactions energy: -382.586
where: short stacking energy: -139.700
Base-Backbone interact. energy: 0.907
local terms energy: -131.216868
where:
bonds (distance) C4'-P energy: -25.592
bonds (distance) P-C4' energy: -22.542
flat angles C4'-P-C4' energy: -28.193
flat angles P-C4'-P energy: -18.543
tors. eta vs tors. theta energy: -36.346
Dist. restrs. and SS energy: 5.456 (S_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: -448.847232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.847232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.788090 (E_RNA)
where:
Base-Base interactions energy: -335.189
where: short stacking energy: -121.837
Base-Backbone interact. energy: 0.349
local terms energy: -122.948001
where:
bonds (distance) C4'-P energy: -21.372
bonds (distance) P-C4' energy: -28.124
flat angles C4'-P-C4' energy: -23.788
flat angles P-C4'-P energy: -19.790
tors. eta vs tors. theta energy: -29.875
Dist. restrs. and SS energy: 8.941 (S_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: 80
Temperature: 1.350000
Total energy: -451.163246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.163246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.131457 (E_RNA)
where:
Base-Base interactions energy: -329.164
where: short stacking energy: -120.050
Base-Backbone interact. energy: 0.727
local terms energy: -127.693804
where:
bonds (distance) C4'-P energy: -28.894
bonds (distance) P-C4' energy: -26.260
flat angles C4'-P-C4' energy: -28.432
flat angles P-C4'-P energy: -11.382
tors. eta vs tors. theta energy: -32.725
Dist. restrs. and SS energy: 4.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -644.820268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.820268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.087360 (E_RNA)
where:
Base-Base interactions energy: -474.154
where: short stacking energy: -182.177
Base-Backbone interact. energy: -0.280
local terms energy: -170.653844
where:
bonds (distance) C4'-P energy: -31.721
bonds (distance) P-C4' energy: -26.891
flat angles C4'-P-C4' energy: -35.554
flat angles P-C4'-P energy: -27.130
tors. eta vs tors. theta energy: -49.357
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -623.898809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.898809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.218944 (E_RNA)
where:
Base-Base interactions energy: -462.194
where: short stacking energy: -175.970
Base-Backbone interact. energy: -0.633
local terms energy: -161.391490
where:
bonds (distance) C4'-P energy: -22.839
bonds (distance) P-C4' energy: -33.940
flat angles C4'-P-C4' energy: -32.161
flat angles P-C4'-P energy: -22.221
tors. eta vs tors. theta energy: -50.231
Dist. restrs. and SS energy: 0.320 (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: 81
Temperature: 1.000000
Total energy: -629.190923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.190923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.604289 (E_RNA)
where:
Base-Base interactions energy: -462.406
where: short stacking energy: -179.196
Base-Backbone interact. energy: -0.417
local terms energy: -166.781296
where:
bonds (distance) C4'-P energy: -21.966
bonds (distance) P-C4' energy: -31.413
flat angles C4'-P-C4' energy: -36.818
flat angles P-C4'-P energy: -23.900
tors. eta vs tors. theta energy: -52.685
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -586.625608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.625608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.022853 (E_RNA)
where:
Base-Base interactions energy: -434.631
where: short stacking energy: -160.697
Base-Backbone interact. energy: -1.592
local terms energy: -150.800244
where:
bonds (distance) C4'-P energy: -24.873
bonds (distance) P-C4' energy: -27.970
flat angles C4'-P-C4' energy: -30.438
flat angles P-C4'-P energy: -23.089
tors. eta vs tors. theta energy: -44.430
Dist. restrs. and SS energy: 0.397 (S_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: 81
Temperature: 1.100000
Total energy: -583.307413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.307413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.023242 (E_RNA)
where:
Base-Base interactions energy: -424.729
where: short stacking energy: -159.848
Base-Backbone interact. energy: -1.641
local terms energy: -159.828799
where:
bonds (distance) C4'-P energy: -29.193
bonds (distance) P-C4' energy: -31.743
flat angles C4'-P-C4' energy: -33.268
flat angles P-C4'-P energy: -19.781
tors. eta vs tors. theta energy: -45.843
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -530.791717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.791717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.779183 (E_RNA)
where:
Base-Base interactions energy: -397.549
where: short stacking energy: -144.036
Base-Backbone interact. energy: -0.735
local terms energy: -136.495822
where:
bonds (distance) C4'-P energy: -20.062
bonds (distance) P-C4' energy: -27.656
flat angles C4'-P-C4' energy: -28.301
flat angles P-C4'-P energy: -21.942
tors. eta vs tors. theta energy: -38.536
Dist. restrs. and SS energy: 3.987 (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: 1
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -510.036545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.036545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.131085 (E_RNA)
where:
Base-Base interactions energy: -368.673
where: short stacking energy: -135.842
Base-Backbone interact. energy: -0.163
local terms energy: -145.295066
where:
bonds (distance) C4'-P energy: -30.889
bonds (distance) P-C4' energy: -30.450
flat angles C4'-P-C4' energy: -28.081
flat angles P-C4'-P energy: -16.908
tors. eta vs tors. theta energy: -38.966
Dist. restrs. and SS energy: 4.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -519.812099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.812099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.255688 (E_RNA)
where:
Base-Base interactions energy: -393.666
where: short stacking energy: -151.414
Base-Backbone interact. energy: -0.490
local terms energy: -138.099505
where:
bonds (distance) C4'-P energy: -27.235
bonds (distance) P-C4' energy: -28.052
flat angles C4'-P-C4' energy: -25.068
flat angles P-C4'-P energy: -21.036
tors. eta vs tors. theta energy: -36.709
Dist. restrs. and SS energy: 12.444 (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: 10
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -454.242801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.242801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.047417 (E_RNA)
where:
Base-Base interactions energy: -341.495
where: short stacking energy: -121.920
Base-Backbone interact. energy: 0.774
local terms energy: -117.760809
where:
bonds (distance) C4'-P energy: -20.413
bonds (distance) P-C4' energy: -27.735
flat angles C4'-P-C4' energy: -28.251
flat angles P-C4'-P energy: -14.667
tors. eta vs tors. theta energy: -26.695
Dist. restrs. and SS energy: 3.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -446.753444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.753444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.453559 (E_RNA)
where:
Base-Base interactions energy: -331.937
where: short stacking energy: -125.518
Base-Backbone interact. energy: 1.452
local terms energy: -122.968455
where:
bonds (distance) C4'-P energy: -21.297
bonds (distance) P-C4' energy: -20.514
flat angles C4'-P-C4' energy: -26.405
flat angles P-C4'-P energy: -18.277
tors. eta vs tors. theta energy: -36.476
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: 1, replica: 8
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -634.499409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.499409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.757554 (E_RNA)
where:
Base-Base interactions energy: -467.776
where: short stacking energy: -179.682
Base-Backbone interact. energy: -0.001
local terms energy: -166.980257
where:
bonds (distance) C4'-P energy: -24.118
bonds (distance) P-C4' energy: -26.574
flat angles C4'-P-C4' energy: -36.094
flat angles P-C4'-P energy: -27.342
tors. eta vs tors. theta energy: -52.853
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -627.957072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.957072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.091184 (E_RNA)
where:
Base-Base interactions energy: -460.101
where: short stacking energy: -176.087
Base-Backbone interact. energy: -0.003
local terms energy: -167.987938
where:
bonds (distance) C4'-P energy: -26.643
bonds (distance) P-C4' energy: -30.886
flat angles C4'-P-C4' energy: -33.987
flat angles P-C4'-P energy: -27.083
tors. eta vs tors. theta energy: -49.388
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -586.844013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.844013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.342433 (E_RNA)
where:
Base-Base interactions energy: -429.873
where: short stacking energy: -160.565
Base-Backbone interact. energy: 0.458
local terms energy: -157.927784
where:
bonds (distance) C4'-P energy: -26.174
bonds (distance) P-C4' energy: -30.421
flat angles C4'-P-C4' energy: -32.103
flat angles P-C4'-P energy: -24.291
tors. eta vs tors. theta energy: -44.938
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -614.163127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.163127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.498923 (E_RNA)
where:
Base-Base interactions energy: -452.424
where: short stacking energy: -167.268
Base-Backbone interact. energy: -0.177
local terms energy: -161.897844
where:
bonds (distance) C4'-P energy: -22.890
bonds (distance) P-C4' energy: -29.314
flat angles C4'-P-C4' energy: -32.437
flat angles P-C4'-P energy: -24.836
tors. eta vs tors. theta energy: -52.421
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -574.423451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.423451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.690110 (E_RNA)
where:
Base-Base interactions energy: -424.458
where: short stacking energy: -158.429
Base-Backbone interact. energy: 0.861
local terms energy: -152.092690
where:
bonds (distance) C4'-P energy: -30.434
bonds (distance) P-C4' energy: -27.641
flat angles C4'-P-C4' energy: -27.698
flat angles P-C4'-P energy: -20.481
tors. eta vs tors. theta energy: -45.839
Dist. restrs. and SS energy: 1.267 (S_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: 82
Temperature: 1.150000
Total energy: -516.578966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.578966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.915281 (E_RNA)
where:
Base-Base interactions energy: -395.477
where: short stacking energy: -152.276
Base-Backbone interact. energy: -0.523
local terms energy: -126.915978
where:
bonds (distance) C4'-P energy: -25.888
bonds (distance) P-C4' energy: -11.794
flat angles C4'-P-C4' energy: -26.109
flat angles P-C4'-P energy: -21.537
tors. eta vs tors. theta energy: -41.589
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: 5
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -519.127166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.127166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.634496 (E_RNA)
where:
Base-Base interactions energy: -394.224
where: short stacking energy: -151.156
Base-Backbone interact. energy: 0.672
local terms energy: -130.083323
where:
bonds (distance) C4'-P energy: -17.538
bonds (distance) P-C4' energy: -22.020
flat angles C4'-P-C4' energy: -30.963
flat angles P-C4'-P energy: -18.230
tors. eta vs tors. theta energy: -41.333
Dist. restrs. and SS energy: 4.507 (S_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: 82
Temperature: 1.250000
Total energy: -493.053149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.053149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.852631 (E_RNA)
where:
Base-Base interactions energy: -352.730
where: short stacking energy: -127.836
Base-Backbone interact. energy: -0.268
local terms energy: -147.855017
where:
bonds (distance) C4'-P energy: -29.147
bonds (distance) P-C4' energy: -28.206
flat angles C4'-P-C4' energy: -30.750
flat angles P-C4'-P energy: -24.687
tors. eta vs tors. theta energy: -35.065
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: 9, replica: 10
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -439.368979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.368979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.736709 (E_RNA)
where:
Base-Base interactions energy: -330.118
where: short stacking energy: -109.959
Base-Backbone interact. energy: 3.132
local terms energy: -119.897779
where:
bonds (distance) C4'-P energy: -24.715
bonds (distance) P-C4' energy: -23.547
flat angles C4'-P-C4' energy: -24.645
flat angles P-C4'-P energy: -19.863
tors. eta vs tors. theta energy: -27.128
Dist. restrs. and SS energy: 7.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -422.676700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.676700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.660490 (E_RNA)
where:
Base-Base interactions energy: -306.213
where: short stacking energy: -114.974
Base-Backbone interact. energy: -0.751
local terms energy: -126.696310
where:
bonds (distance) C4'-P energy: -20.690
bonds (distance) P-C4' energy: -22.961
flat angles C4'-P-C4' energy: -24.189
flat angles P-C4'-P energy: -23.951
tors. eta vs tors. theta energy: -34.906
Dist. restrs. and SS energy: 10.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -640.885939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.885939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.148716 (E_RNA)
where:
Base-Base interactions energy: -466.847
where: short stacking energy: -178.893
Base-Backbone interact. energy: -0.122
local terms energy: -174.179376
where:
bonds (distance) C4'-P energy: -34.345
bonds (distance) P-C4' energy: -29.840
flat angles C4'-P-C4' energy: -32.525
flat angles P-C4'-P energy: -25.973
tors. eta vs tors. theta energy: -51.497
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -630.214174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.214174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.369928 (E_RNA)
where:
Base-Base interactions energy: -471.691
where: short stacking energy: -178.192
Base-Backbone interact. energy: -0.016
local terms energy: -158.860814
where:
bonds (distance) C4'-P energy: -23.289
bonds (distance) P-C4' energy: -28.067
flat angles C4'-P-C4' energy: -32.584
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -52.133
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -584.856866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.856866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.526412 (E_RNA)
where:
Base-Base interactions energy: -440.081
where: short stacking energy: -160.254
Base-Backbone interact. energy: -0.329
local terms energy: -145.116876
where:
bonds (distance) C4'-P energy: -20.395
bonds (distance) P-C4' energy: -25.808
flat angles C4'-P-C4' energy: -30.778
flat angles P-C4'-P energy: -21.615
tors. eta vs tors. theta energy: -46.521
Dist. restrs. and SS energy: 0.670 (S_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: 83
Temperature: 1.050000
Total energy: -617.927397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.927397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.139368 (E_RNA)
where:
Base-Base interactions energy: -467.961
where: short stacking energy: -175.666
Base-Backbone interact. energy: -0.001
local terms energy: -152.307404
where:
bonds (distance) C4'-P energy: -27.727
bonds (distance) P-C4' energy: -24.545
flat angles C4'-P-C4' energy: -22.338
flat angles P-C4'-P energy: -24.412
tors. eta vs tors. theta energy: -53.286
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.130 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -560.245132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.245132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.979660 (E_RNA)
where:
Base-Base interactions energy: -416.847
where: short stacking energy: -156.485
Base-Backbone interact. energy: 3.612
local terms energy: -148.204280
where:
bonds (distance) C4'-P energy: -22.327
bonds (distance) P-C4' energy: -30.583
flat angles C4'-P-C4' energy: -30.463
flat angles P-C4'-P energy: -21.670
tors. eta vs tors. theta energy: -43.162
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -521.178763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.178763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.853290 (E_RNA)
where:
Base-Base interactions energy: -387.075
where: short stacking energy: -143.331
Base-Backbone interact. energy: -0.930
local terms energy: -136.848549
where:
bonds (distance) C4'-P energy: -29.956
bonds (distance) P-C4' energy: -21.097
flat angles C4'-P-C4' energy: -28.717
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -38.262
Dist. restrs. and SS energy: 3.675 (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: 9
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -510.893994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.893994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.004251 (E_RNA)
where:
Base-Base interactions energy: -375.737
where: short stacking energy: -144.775
Base-Backbone interact. energy: 1.797
local terms energy: -146.064348
where:
bonds (distance) C4'-P energy: -27.805
bonds (distance) P-C4' energy: -29.253
flat angles C4'-P-C4' energy: -28.214
flat angles P-C4'-P energy: -21.536
tors. eta vs tors. theta energy: -39.257
Dist. restrs. and SS energy: 9.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -482.737486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.737486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.451625 (E_RNA)
where:
Base-Base interactions energy: -357.850
where: short stacking energy: -129.026
Base-Backbone interact. energy: 1.037
local terms energy: -129.638656
where:
bonds (distance) C4'-P energy: -16.725
bonds (distance) P-C4' energy: -27.906
flat angles C4'-P-C4' energy: -26.214
flat angles P-C4'-P energy: -22.446
tors. eta vs tors. theta energy: -36.348
Dist. restrs. and SS energy: 3.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -458.325655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.325655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.865591 (E_RNA)
where:
Base-Base interactions energy: -340.475
where: short stacking energy: -118.865
Base-Backbone interact. energy: 0.192
local terms energy: -120.582326
where:
bonds (distance) C4'-P energy: -17.054
bonds (distance) P-C4' energy: -24.497
flat angles C4'-P-C4' energy: -33.078
flat angles P-C4'-P energy: -17.759
tors. eta vs tors. theta energy: -28.194
Dist. restrs. and SS energy: 2.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -421.229961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.229961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.098595 (E_RNA)
where:
Base-Base interactions energy: -319.127
where: short stacking energy: -116.610
Base-Backbone interact. energy: 5.369
local terms energy: -114.340601
where:
bonds (distance) C4'-P energy: -22.278
bonds (distance) P-C4' energy: -25.731
flat angles C4'-P-C4' energy: -25.700
flat angles P-C4'-P energy: -8.914
tors. eta vs tors. theta energy: -31.718
Dist. restrs. and SS energy: 6.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -646.876628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.876628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.126188 (E_RNA)
where:
Base-Base interactions energy: -474.706
where: short stacking energy: -176.928
Base-Backbone interact. energy: -0.001
local terms energy: -173.043311
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -31.851
flat angles C4'-P-C4' energy: -34.245
flat angles P-C4'-P energy: -26.589
tors. eta vs tors. theta energy: -52.976
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -629.087148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.087148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.448891 (E_RNA)
where:
Base-Base interactions energy: -461.216
where: short stacking energy: -178.041
Base-Backbone interact. energy: -0.161
local terms energy: -168.071748
where:
bonds (distance) C4'-P energy: -30.972
bonds (distance) P-C4' energy: -31.698
flat angles C4'-P-C4' energy: -28.419
flat angles P-C4'-P energy: -25.423
tors. eta vs tors. theta energy: -51.559
Dist. restrs. and SS energy: 0.362 (S_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: 84
Temperature: 1.000000
Total energy: -622.947301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.947301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.178374 (E_RNA)
where:
Base-Base interactions energy: -462.506
where: short stacking energy: -174.819
Base-Backbone interact. energy: -0.582
local terms energy: -160.090923
where:
bonds (distance) C4'-P energy: -22.965
bonds (distance) P-C4' energy: -25.334
flat angles C4'-P-C4' energy: -34.763
flat angles P-C4'-P energy: -23.110
tors. eta vs tors. theta energy: -53.919
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -576.093158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.093158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.314977 (E_RNA)
where:
Base-Base interactions energy: -418.978
where: short stacking energy: -155.184
Base-Backbone interact. energy: 0.618
local terms energy: -158.954904
where:
bonds (distance) C4'-P energy: -29.253
bonds (distance) P-C4' energy: -33.200
flat angles C4'-P-C4' energy: -33.688
flat angles P-C4'-P energy: -17.632
tors. eta vs tors. theta energy: -45.181
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -574.329527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.329527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.772439 (E_RNA)
where:
Base-Base interactions energy: -422.428
where: short stacking energy: -159.365
Base-Backbone interact. energy: -0.686
local terms energy: -151.658814
where:
bonds (distance) C4'-P energy: -27.108
bonds (distance) P-C4' energy: -33.958
flat angles C4'-P-C4' energy: -28.286
flat angles P-C4'-P energy: -21.604
tors. eta vs tors. theta energy: -40.703
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -528.602804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.602804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.069099 (E_RNA)
where:
Base-Base interactions energy: -401.941
where: short stacking energy: -146.773
Base-Backbone interact. energy: 1.227
local terms energy: -131.355091
where:
bonds (distance) C4'-P energy: -20.064
bonds (distance) P-C4' energy: -17.321
flat angles C4'-P-C4' energy: -32.489
flat angles P-C4'-P energy: -19.327
tors. eta vs tors. theta energy: -42.155
Dist. restrs. and SS energy: 3.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -516.554340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.554340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.128320 (E_RNA)
where:
Base-Base interactions energy: -383.515
where: short stacking energy: -152.110
Base-Backbone interact. energy: -0.152
local terms energy: -137.461428
where:
bonds (distance) C4'-P energy: -26.002
bonds (distance) P-C4' energy: -20.692
flat angles C4'-P-C4' energy: -28.006
flat angles P-C4'-P energy: -21.860
tors. eta vs tors. theta energy: -40.902
Dist. restrs. and SS energy: 4.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -500.786109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.786109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.076943 (E_RNA)
where:
Base-Base interactions energy: -364.079
where: short stacking energy: -134.843
Base-Backbone interact. energy: 0.423
local terms energy: -141.421579
where:
bonds (distance) C4'-P energy: -22.056
bonds (distance) P-C4' energy: -25.962
flat angles C4'-P-C4' energy: -30.332
flat angles P-C4'-P energy: -27.154
tors. eta vs tors. theta energy: -35.918
Dist. restrs. and SS energy: 4.291 (S_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: 84
Temperature: 1.300000
Total energy: -448.253500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.253500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.928048 (E_RNA)
where:
Base-Base interactions energy: -332.065
where: short stacking energy: -122.775
Base-Backbone interact. energy: 3.344
local terms energy: -122.883055
where:
bonds (distance) C4'-P energy: -28.889
bonds (distance) P-C4' energy: -25.325
flat angles C4'-P-C4' energy: -23.562
flat angles P-C4'-P energy: -19.041
tors. eta vs tors. theta energy: -26.065
Dist. restrs. and SS energy: 2.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -414.559128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.559128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.475957 (E_RNA)
where:
Base-Base interactions energy: -312.583
where: short stacking energy: -111.818
Base-Backbone interact. energy: -0.924
local terms energy: -108.968794
where:
bonds (distance) C4'-P energy: -29.420
bonds (distance) P-C4' energy: -23.069
flat angles C4'-P-C4' energy: -10.236
flat angles P-C4'-P energy: -18.395
tors. eta vs tors. theta energy: -27.849
Dist. restrs. and SS energy: 7.917 (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: 85
Temperature: 0.900000
Total energy: -636.248440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.248440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.719616 (E_RNA)
where:
Base-Base interactions energy: -463.941
where: short stacking energy: -179.474
Base-Backbone interact. energy: -0.003
local terms energy: -173.681602
where:
bonds (distance) C4'-P energy: -32.675
bonds (distance) P-C4' energy: -27.333
flat angles C4'-P-C4' energy: -34.288
flat angles P-C4'-P energy: -25.313
tors. eta vs tors. theta energy: -54.073
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -625.171498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.171498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.197201 (E_RNA)
where:
Base-Base interactions energy: -458.188
where: short stacking energy: -168.723
Base-Backbone interact. energy: -0.005
local terms energy: -167.003792
where:
bonds (distance) C4'-P energy: -24.856
bonds (distance) P-C4' energy: -31.852
flat angles C4'-P-C4' energy: -37.766
flat angles P-C4'-P energy: -19.139
tors. eta vs tors. theta energy: -53.390
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -623.863664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.863664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.092058 (E_RNA)
where:
Base-Base interactions energy: -461.053
where: short stacking energy: -177.120
Base-Backbone interact. energy: -0.001
local terms energy: -163.038497
where:
bonds (distance) C4'-P energy: -29.749
bonds (distance) P-C4' energy: -23.072
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -28.912
tors. eta vs tors. theta energy: -50.384
Dist. restrs. and SS energy: 0.228 (S_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: 85
Temperature: 1.050000
Total energy: -566.191023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.191023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.643106 (E_RNA)
where:
Base-Base interactions energy: -408.636
where: short stacking energy: -150.835
Base-Backbone interact. energy: -0.386
local terms energy: -158.621919
where:
bonds (distance) C4'-P energy: -25.075
bonds (distance) P-C4' energy: -29.686
flat angles C4'-P-C4' energy: -34.882
flat angles P-C4'-P energy: -25.263
tors. eta vs tors. theta energy: -43.716
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -568.800941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.800941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.071415 (E_RNA)
where:
Base-Base interactions energy: -415.782
where: short stacking energy: -153.992
Base-Backbone interact. energy: -1.504
local terms energy: -153.256523
where:
bonds (distance) C4'-P energy: -29.441
bonds (distance) P-C4' energy: -30.335
flat angles C4'-P-C4' energy: -29.582
flat angles P-C4'-P energy: -19.452
tors. eta vs tors. theta energy: -44.446
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -521.578435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.578435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.120769 (E_RNA)
where:
Base-Base interactions energy: -383.898
where: short stacking energy: -143.981
Base-Backbone interact. energy: -1.346
local terms energy: -143.876421
where:
bonds (distance) C4'-P energy: -21.596
bonds (distance) P-C4' energy: -27.686
flat angles C4'-P-C4' energy: -32.095
flat angles P-C4'-P energy: -22.736
tors. eta vs tors. theta energy: -39.764
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: 7, replica: 5
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -541.693283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.693283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.270067 (E_RNA)
where:
Base-Base interactions energy: -415.743
where: short stacking energy: -155.605
Base-Backbone interact. energy: -1.251
local terms energy: -127.276138
where:
bonds (distance) C4'-P energy: -23.517
bonds (distance) P-C4' energy: -15.955
flat angles C4'-P-C4' energy: -19.266
flat angles P-C4'-P energy: -25.656
tors. eta vs tors. theta energy: -42.882
Dist. restrs. and SS energy: 2.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -487.919375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.919375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.871145 (E_RNA)
where:
Base-Base interactions energy: -370.084
where: short stacking energy: -140.414
Base-Backbone interact. energy: -0.328
local terms energy: -123.459524
where:
bonds (distance) C4'-P energy: -19.563
bonds (distance) P-C4' energy: -29.952
flat angles C4'-P-C4' energy: -22.014
flat angles P-C4'-P energy: -16.408
tors. eta vs tors. theta energy: -35.522
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: 9, replica: 10
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -455.976194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.976194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.664186 (E_RNA)
where:
Base-Base interactions energy: -341.003
where: short stacking energy: -121.470
Base-Backbone interact. energy: -0.094
local terms energy: -116.567061
where:
bonds (distance) C4'-P energy: -17.974
bonds (distance) P-C4' energy: -22.644
flat angles C4'-P-C4' energy: -22.057
flat angles P-C4'-P energy: -24.365
tors. eta vs tors. theta energy: -29.527
Dist. restrs. and SS energy: 1.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -420.480023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.480023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.999581 (E_RNA)
where:
Base-Base interactions energy: -321.084
where: short stacking energy: -119.066
Base-Backbone interact. energy: -0.798
local terms energy: -109.117319
where:
bonds (distance) C4'-P energy: -17.919
bonds (distance) P-C4' energy: -24.563
flat angles C4'-P-C4' energy: -25.857
flat angles P-C4'-P energy: -16.754
tors. eta vs tors. theta energy: -24.025
Dist. restrs. and SS energy: 10.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -645.831343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.831343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.220306 (E_RNA)
where:
Base-Base interactions energy: -470.562
where: short stacking energy: -185.086
Base-Backbone interact. energy: 0.354
local terms energy: -176.012580
where:
bonds (distance) C4'-P energy: -27.575
bonds (distance) P-C4' energy: -34.974
flat angles C4'-P-C4' energy: -35.230
flat angles P-C4'-P energy: -24.886
tors. eta vs tors. theta energy: -53.348
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -628.049168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.049168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.125256 (E_RNA)
where:
Base-Base interactions energy: -459.257
where: short stacking energy: -175.901
Base-Backbone interact. energy: -0.000
local terms energy: -168.867795
where:
bonds (distance) C4'-P energy: -29.015
bonds (distance) P-C4' energy: -26.916
flat angles C4'-P-C4' energy: -36.900
flat angles P-C4'-P energy: -23.946
tors. eta vs tors. theta energy: -52.092
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -591.306241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.306241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.830272 (E_RNA)
where:
Base-Base interactions energy: -442.552
where: short stacking energy: -162.553
Base-Backbone interact. energy: 2.070
local terms energy: -151.348325
where:
bonds (distance) C4'-P energy: -25.695
bonds (distance) P-C4' energy: -27.066
flat angles C4'-P-C4' energy: -31.522
flat angles P-C4'-P energy: -22.847
tors. eta vs tors. theta energy: -44.217
Dist. restrs. and SS energy: 0.524 (S_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: 86
Temperature: 1.050000
Total energy: -619.802205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.802205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.836911 (E_RNA)
where:
Base-Base interactions energy: -459.094
where: short stacking energy: -172.922
Base-Backbone interact. energy: -0.009
local terms energy: -160.733163
where:
bonds (distance) C4'-P energy: -30.272
bonds (distance) P-C4' energy: -27.447
flat angles C4'-P-C4' energy: -33.246
flat angles P-C4'-P energy: -18.390
tors. eta vs tors. theta energy: -51.378
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -540.610823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.610823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.086135 (E_RNA)
where:
Base-Base interactions energy: -397.572
where: short stacking energy: -157.795
Base-Backbone interact. energy: -1.197
local terms energy: -146.316929
where:
bonds (distance) C4'-P energy: -26.211
bonds (distance) P-C4' energy: -27.770
flat angles C4'-P-C4' energy: -29.054
flat angles P-C4'-P energy: -19.355
tors. eta vs tors. theta energy: -43.927
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: 7
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -581.494398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.494398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.320870 (E_RNA)
where:
Base-Base interactions energy: -431.191
where: short stacking energy: -161.960
Base-Backbone interact. energy: -0.181
local terms energy: -150.948696
where:
bonds (distance) C4'-P energy: -24.138
bonds (distance) P-C4' energy: -30.952
flat angles C4'-P-C4' energy: -30.993
flat angles P-C4'-P energy: -22.271
tors. eta vs tors. theta energy: -42.594
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -546.336367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.336367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.917697 (E_RNA)
where:
Base-Base interactions energy: -410.562
where: short stacking energy: -155.079
Base-Backbone interact. energy: -0.914
local terms energy: -143.441373
where:
bonds (distance) C4'-P energy: -24.836
bonds (distance) P-C4' energy: -28.074
flat angles C4'-P-C4' energy: -28.815
flat angles P-C4'-P energy: -20.386
tors. eta vs tors. theta energy: -41.330
Dist. restrs. and SS energy: 8.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -514.652663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.652663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.993895 (E_RNA)
where:
Base-Base interactions energy: -379.809
where: short stacking energy: -136.581
Base-Backbone interact. energy: 0.166
local terms energy: -137.351182
where:
bonds (distance) C4'-P energy: -18.541
bonds (distance) P-C4' energy: -33.348
flat angles C4'-P-C4' energy: -27.606
flat angles P-C4'-P energy: -20.551
tors. eta vs tors. theta energy: -37.304
Dist. restrs. and SS energy: 2.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -464.090758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.090758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.959886 (E_RNA)
where:
Base-Base interactions energy: -353.224
where: short stacking energy: -132.593
Base-Backbone interact. energy: 8.915
local terms energy: -125.285570
where:
bonds (distance) C4'-P energy: -26.475
bonds (distance) P-C4' energy: -24.285
flat angles C4'-P-C4' energy: -28.496
flat angles P-C4'-P energy: -18.383
tors. eta vs tors. theta energy: -27.647
Dist. restrs. and SS energy: 3.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -404.326683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.326683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.874152 (E_RNA)
where:
Base-Base interactions energy: -299.358
where: short stacking energy: -115.855
Base-Backbone interact. energy: 6.453
local terms energy: -119.969419
where:
bonds (distance) C4'-P energy: -28.516
bonds (distance) P-C4' energy: -23.168
flat angles C4'-P-C4' energy: -25.459
flat angles P-C4'-P energy: -18.868
tors. eta vs tors. theta energy: -23.958
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: 1, replica: 2
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -631.591705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.591705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.780943 (E_RNA)
where:
Base-Base interactions energy: -466.756
where: short stacking energy: -185.394
Base-Backbone interact. energy: -0.039
local terms energy: -164.985954
where:
bonds (distance) C4'-P energy: -28.297
bonds (distance) P-C4' energy: -26.159
flat angles C4'-P-C4' energy: -33.095
flat angles P-C4'-P energy: -25.638
tors. eta vs tors. theta energy: -51.797
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -631.346743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.346743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.656403 (E_RNA)
where:
Base-Base interactions energy: -461.472
where: short stacking energy: -180.802
Base-Backbone interact. energy: -0.002
local terms energy: -170.182651
where:
bonds (distance) C4'-P energy: -25.826
bonds (distance) P-C4' energy: -33.282
flat angles C4'-P-C4' energy: -31.919
flat angles P-C4'-P energy: -25.882
tors. eta vs tors. theta energy: -53.274
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -599.087835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.087835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.299702 (E_RNA)
where:
Base-Base interactions energy: -440.957
where: short stacking energy: -164.182
Base-Backbone interact. energy: -0.477
local terms energy: -157.865289
where:
bonds (distance) C4'-P energy: -31.024
bonds (distance) P-C4' energy: -28.694
flat angles C4'-P-C4' energy: -34.683
flat angles P-C4'-P energy: -18.462
tors. eta vs tors. theta energy: -45.001
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -623.465766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.465766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.849912 (E_RNA)
where:
Base-Base interactions energy: -454.020
where: short stacking energy: -170.994
Base-Backbone interact. energy: -0.532
local terms energy: -169.298470
where:
bonds (distance) C4'-P energy: -27.560
bonds (distance) P-C4' energy: -32.653
flat angles C4'-P-C4' energy: -34.072
flat angles P-C4'-P energy: -24.036
tors. eta vs tors. theta energy: -50.977
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -529.396778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.396778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.042559 (E_RNA)
where:
Base-Base interactions energy: -390.625
where: short stacking energy: -152.161
Base-Backbone interact. energy: 2.511
local terms energy: -147.928548
where:
bonds (distance) C4'-P energy: -26.656
bonds (distance) P-C4' energy: -28.683
flat angles C4'-P-C4' energy: -28.251
flat angles P-C4'-P energy: -20.750
tors. eta vs tors. theta energy: -43.588
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: 87
Temperature: 1.150000
Total energy: -541.010888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.010888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.515353 (E_RNA)
where:
Base-Base interactions energy: -401.806
where: short stacking energy: -151.114
Base-Backbone interact. energy: -0.371
local terms energy: -146.337896
where:
bonds (distance) C4'-P energy: -25.210
bonds (distance) P-C4' energy: -31.496
flat angles C4'-P-C4' energy: -31.517
flat angles P-C4'-P energy: -15.926
tors. eta vs tors. theta energy: -42.189
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: 7, replica: 7
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -554.931033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.931033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.501390 (E_RNA)
where:
Base-Base interactions energy: -410.829
where: short stacking energy: -146.367
Base-Backbone interact. energy: -0.554
local terms energy: -144.118452
where:
bonds (distance) C4'-P energy: -20.678
bonds (distance) P-C4' energy: -30.443
flat angles C4'-P-C4' energy: -27.634
flat angles P-C4'-P energy: -21.173
tors. eta vs tors. theta energy: -44.191
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -510.161175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.161175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.652257 (E_RNA)
where:
Base-Base interactions energy: -378.146
where: short stacking energy: -131.199
Base-Backbone interact. energy: -0.047
local terms energy: -133.458932
where:
bonds (distance) C4'-P energy: -24.696
bonds (distance) P-C4' energy: -19.767
flat angles C4'-P-C4' energy: -28.602
flat angles P-C4'-P energy: -22.122
tors. eta vs tors. theta energy: -38.272
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -459.797094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.797094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.288803 (E_RNA)
where:
Base-Base interactions energy: -348.016
where: short stacking energy: -118.991
Base-Backbone interact. energy: 1.549
local terms energy: -116.457917
where:
bonds (distance) C4'-P energy: -16.324
bonds (distance) P-C4' energy: -19.128
flat angles C4'-P-C4' energy: -27.855
flat angles P-C4'-P energy: -22.124
tors. eta vs tors. theta energy: -31.027
Dist. restrs. and SS energy: 2.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -425.481657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.481657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.789577 (E_RNA)
where:
Base-Base interactions energy: -333.271
where: short stacking energy: -121.848
Base-Backbone interact. energy: 1.704
local terms energy: -104.923113
where:
bonds (distance) C4'-P energy: -23.938
bonds (distance) P-C4' energy: -21.164
flat angles C4'-P-C4' energy: -19.348
flat angles P-C4'-P energy: -10.516
tors. eta vs tors. theta energy: -29.956
Dist. restrs. and SS energy: 9.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -626.229348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.229348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.449566 (E_RNA)
where:
Base-Base interactions energy: -458.375
where: short stacking energy: -172.845
Base-Backbone interact. energy: -0.006
local terms energy: -168.068634
where:
bonds (distance) C4'-P energy: -28.148
bonds (distance) P-C4' energy: -27.409
flat angles C4'-P-C4' energy: -33.227
flat angles P-C4'-P energy: -27.067
tors. eta vs tors. theta energy: -52.218
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -629.933005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.933005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.163651 (E_RNA)
where:
Base-Base interactions energy: -457.191
where: short stacking energy: -172.785
Base-Backbone interact. energy: -0.138
local terms energy: -172.834036
where:
bonds (distance) C4'-P energy: -28.745
bonds (distance) P-C4' energy: -30.831
flat angles C4'-P-C4' energy: -35.869
flat angles P-C4'-P energy: -25.326
tors. eta vs tors. theta energy: -52.063
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -637.703235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.703235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.040343 (E_RNA)
where:
Base-Base interactions energy: -468.367
where: short stacking energy: -183.538
Base-Backbone interact. energy: -0.280
local terms energy: -169.394008
where:
bonds (distance) C4'-P energy: -27.358
bonds (distance) P-C4' energy: -26.932
flat angles C4'-P-C4' energy: -37.446
flat angles P-C4'-P energy: -25.963
tors. eta vs tors. theta energy: -51.695
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -594.857574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.857574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.598070 (E_RNA)
where:
Base-Base interactions energy: -441.135
where: short stacking energy: -162.802
Base-Backbone interact. energy: 1.128
local terms energy: -155.591602
where:
bonds (distance) C4'-P energy: -26.105
bonds (distance) P-C4' energy: -30.926
flat angles C4'-P-C4' energy: -32.872
flat angles P-C4'-P energy: -19.801
tors. eta vs tors. theta energy: -45.887
Dist. restrs. and SS energy: 0.740 (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: 5
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -548.989956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.989956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.496026 (E_RNA)
where:
Base-Base interactions energy: -404.658
where: short stacking energy: -149.092
Base-Backbone interact. energy: -0.346
local terms energy: -146.491909
where:
bonds (distance) C4'-P energy: -25.560
bonds (distance) P-C4' energy: -26.949
flat angles C4'-P-C4' energy: -28.333
flat angles P-C4'-P energy: -21.828
tors. eta vs tors. theta energy: -43.822
Dist. restrs. and SS energy: 2.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -517.470612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.470612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.746361 (E_RNA)
where:
Base-Base interactions energy: -381.038
where: short stacking energy: -140.832
Base-Backbone interact. energy: 1.600
local terms energy: -141.308495
where:
bonds (distance) C4'-P energy: -23.639
bonds (distance) P-C4' energy: -30.919
flat angles C4'-P-C4' energy: -26.961
flat angles P-C4'-P energy: -19.606
tors. eta vs tors. theta energy: -40.185
Dist. restrs. and SS energy: 3.276 (S_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: 88
Temperature: 1.200000
Total energy: -552.596529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.596529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.784760 (E_RNA)
where:
Base-Base interactions energy: -415.458
where: short stacking energy: -156.532
Base-Backbone interact. energy: 0.593
local terms energy: -137.920196
where:
bonds (distance) C4'-P energy: -21.490
bonds (distance) P-C4' energy: -25.793
flat angles C4'-P-C4' energy: -30.078
flat angles P-C4'-P energy: -16.427
tors. eta vs tors. theta energy: -44.133
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -526.001912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.001912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.172132 (E_RNA)
where:
Base-Base interactions energy: -389.644
where: short stacking energy: -145.732
Base-Backbone interact. energy: 1.022
local terms energy: -141.549932
where:
bonds (distance) C4'-P energy: -29.004
bonds (distance) P-C4' energy: -24.133
flat angles C4'-P-C4' energy: -31.479
flat angles P-C4'-P energy: -17.415
tors. eta vs tors. theta energy: -39.519
Dist. restrs. and SS energy: 4.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -473.753461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.753461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.078315 (E_RNA)
where:
Base-Base interactions energy: -348.664
where: short stacking energy: -131.281
Base-Backbone interact. energy: -1.333
local terms energy: -127.081530
where:
bonds (distance) C4'-P energy: -23.393
bonds (distance) P-C4' energy: -22.215
flat angles C4'-P-C4' energy: -27.647
flat angles P-C4'-P energy: -18.905
tors. eta vs tors. theta energy: -34.922
Dist. restrs. and SS energy: 3.325 (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: 10
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -457.066892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.066892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.975825 (E_RNA)
where:
Base-Base interactions energy: -354.585
where: short stacking energy: -130.297
Base-Backbone interact. energy: -0.063
local terms energy: -107.464068
where:
bonds (distance) C4'-P energy: -10.027
bonds (distance) P-C4' energy: -23.422
flat angles C4'-P-C4' energy: -26.003
flat angles P-C4'-P energy: -19.791
tors. eta vs tors. theta energy: -28.221
Dist. restrs. and SS energy: 4.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -640.869790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.869790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.956960 (E_RNA)
where:
Base-Base interactions energy: -464.368
where: short stacking energy: -175.418
Base-Backbone interact. energy: -0.001
local terms energy: -176.587337
where:
bonds (distance) C4'-P energy: -29.776
bonds (distance) P-C4' energy: -30.879
flat angles C4'-P-C4' energy: -36.197
flat angles P-C4'-P energy: -28.650
tors. eta vs tors. theta energy: -51.086
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -637.486921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.486921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.541255 (E_RNA)
where:
Base-Base interactions energy: -466.132
where: short stacking energy: -173.764
Base-Backbone interact. energy: -0.002
local terms energy: -171.406956
where:
bonds (distance) C4'-P energy: -30.662
bonds (distance) P-C4' energy: -27.836
flat angles C4'-P-C4' energy: -35.427
flat angles P-C4'-P energy: -24.858
tors. eta vs tors. theta energy: -52.624
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -616.411378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.411378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.935212 (E_RNA)
where:
Base-Base interactions energy: -458.809
where: short stacking energy: -177.023
Base-Backbone interact. energy: -0.123
local terms energy: -158.145337
where:
bonds (distance) C4'-P energy: -28.204
bonds (distance) P-C4' energy: -28.476
flat angles C4'-P-C4' energy: -30.130
flat angles P-C4'-P energy: -21.819
tors. eta vs tors. theta energy: -49.516
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -585.353326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.353326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.160144 (E_RNA)
where:
Base-Base interactions energy: -435.154
where: short stacking energy: -157.040
Base-Backbone interact. energy: -0.209
local terms energy: -150.797774
where:
bonds (distance) C4'-P energy: -28.396
bonds (distance) P-C4' energy: -29.053
flat angles C4'-P-C4' energy: -29.041
flat angles P-C4'-P energy: -21.908
tors. eta vs tors. theta energy: -42.401
Dist. restrs. and SS energy: 0.807 (S_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: 89
Temperature: 1.100000
Total energy: -549.439221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.439221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.596451 (E_RNA)
where:
Base-Base interactions energy: -407.319
where: short stacking energy: -155.928
Base-Backbone interact. energy: -0.868
local terms energy: -146.409818
where:
bonds (distance) C4'-P energy: -29.536
bonds (distance) P-C4' energy: -28.319
flat angles C4'-P-C4' energy: -27.690
flat angles P-C4'-P energy: -18.418
tors. eta vs tors. theta energy: -42.447
Dist. restrs. and SS energy: 5.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -534.618512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.618512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.971265 (E_RNA)
where:
Base-Base interactions energy: -406.389
where: short stacking energy: -146.255
Base-Backbone interact. energy: 2.735
local terms energy: -131.317639
where:
bonds (distance) C4'-P energy: -22.336
bonds (distance) P-C4' energy: -21.220
flat angles C4'-P-C4' energy: -28.207
flat angles P-C4'-P energy: -20.415
tors. eta vs tors. theta energy: -39.139
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -504.360099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.360099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.771989 (E_RNA)
where:
Base-Base interactions energy: -385.836
where: short stacking energy: -149.074
Base-Backbone interact. energy: -1.217
local terms energy: -125.719270
where:
bonds (distance) C4'-P energy: -20.761
bonds (distance) P-C4' energy: -26.671
flat angles C4'-P-C4' energy: -24.089
flat angles P-C4'-P energy: -15.906
tors. eta vs tors. theta energy: -38.292
Dist. restrs. and SS energy: 8.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -512.126798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.126798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.975168 (E_RNA)
where:
Base-Base interactions energy: -382.293
where: short stacking energy: -139.407
Base-Backbone interact. energy: 1.155
local terms energy: -134.203847
where:
bonds (distance) C4'-P energy: -26.651
bonds (distance) P-C4' energy: -28.208
flat angles C4'-P-C4' energy: -23.506
flat angles P-C4'-P energy: -17.671
tors. eta vs tors. theta energy: -38.168
Dist. restrs. and SS energy: 2.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -520.255440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.255440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.236483 (E_RNA)
where:
Base-Base interactions energy: -393.236
where: short stacking energy: -148.382
Base-Backbone interact. energy: -0.611
local terms energy: -130.389528
where:
bonds (distance) C4'-P energy: -27.242
bonds (distance) P-C4' energy: -24.119
flat angles C4'-P-C4' energy: -21.383
flat angles P-C4'-P energy: -18.061
tors. eta vs tors. theta energy: -39.585
Dist. restrs. and SS energy: 3.981 (S_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: 89
Temperature: 1.350000
Total energy: -441.615235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.615235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.154885 (E_RNA)
where:
Base-Base interactions energy: -343.802
where: short stacking energy: -120.622
Base-Backbone interact. energy: 2.323
local terms energy: -104.675549
where:
bonds (distance) C4'-P energy: -18.865
bonds (distance) P-C4' energy: -20.170
flat angles C4'-P-C4' energy: -25.747
flat angles P-C4'-P energy: -14.455
tors. eta vs tors. theta energy: -25.438
Dist. restrs. and SS energy: 4.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -632.835264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.835264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.986579 (E_RNA)
where:
Base-Base interactions energy: -458.195
where: short stacking energy: -177.328
Base-Backbone interact. energy: -0.014
local terms energy: -174.778155
where:
bonds (distance) C4'-P energy: -29.271
bonds (distance) P-C4' energy: -32.395
flat angles C4'-P-C4' energy: -33.645
flat angles P-C4'-P energy: -25.516
tors. eta vs tors. theta energy: -53.951
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -629.844013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.844013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.115603 (E_RNA)
where:
Base-Base interactions energy: -456.421
where: short stacking energy: -178.009
Base-Backbone interact. energy: -0.001
local terms energy: -173.694236
where:
bonds (distance) C4'-P energy: -27.324
bonds (distance) P-C4' energy: -32.772
flat angles C4'-P-C4' energy: -32.211
flat angles P-C4'-P energy: -29.304
tors. eta vs tors. theta energy: -52.083
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -605.255289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.255289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.813018 (E_RNA)
where:
Base-Base interactions energy: -444.578
where: short stacking energy: -168.484
Base-Backbone interact. energy: 0.816
local terms energy: -162.050333
where:
bonds (distance) C4'-P energy: -29.519
bonds (distance) P-C4' energy: -30.297
flat angles C4'-P-C4' energy: -34.082
flat angles P-C4'-P energy: -22.207
tors. eta vs tors. theta energy: -45.946
Dist. restrs. and SS energy: 0.558 (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: 4
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -612.783826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.783826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.914956 (E_RNA)
where:
Base-Base interactions energy: -453.272
where: short stacking energy: -175.889
Base-Backbone interact. energy: -0.727
local terms energy: -159.378961
where:
bonds (distance) C4'-P energy: -24.080
bonds (distance) P-C4' energy: -28.352
flat angles C4'-P-C4' energy: -31.591
flat angles P-C4'-P energy: -25.439
tors. eta vs tors. theta energy: -49.916
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -550.901915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.901915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.409408 (E_RNA)
where:
Base-Base interactions energy: -405.703
where: short stacking energy: -149.226
Base-Backbone interact. energy: 0.982
local terms energy: -147.688652
where:
bonds (distance) C4'-P energy: -28.655
bonds (distance) P-C4' energy: -29.028
flat angles C4'-P-C4' energy: -32.493
flat angles P-C4'-P energy: -18.447
tors. eta vs tors. theta energy: -39.066
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -548.345907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.345907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.298070 (E_RNA)
where:
Base-Base interactions energy: -409.486
where: short stacking energy: -151.424
Base-Backbone interact. energy: -2.133
local terms energy: -138.679676
where:
bonds (distance) C4'-P energy: -21.910
bonds (distance) P-C4' energy: -27.153
flat angles C4'-P-C4' energy: -28.759
flat angles P-C4'-P energy: -17.139
tors. eta vs tors. theta energy: -43.719
Dist. restrs. and SS energy: 1.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -524.062964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.062964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.090064 (E_RNA)
where:
Base-Base interactions energy: -404.118
where: short stacking energy: -151.947
Base-Backbone interact. energy: 1.241
local terms energy: -124.702454
where:
bonds (distance) C4'-P energy: -21.303
bonds (distance) P-C4' energy: -19.145
flat angles C4'-P-C4' energy: -28.583
flat angles P-C4'-P energy: -17.417
tors. eta vs tors. theta energy: -38.254
Dist. restrs. and SS energy: 3.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -506.196378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.196378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.980880 (E_RNA)
where:
Base-Base interactions energy: -374.675
where: short stacking energy: -143.985
Base-Backbone interact. energy: -1.123
local terms energy: -135.182713
where:
bonds (distance) C4'-P energy: -16.905
bonds (distance) P-C4' energy: -26.896
flat angles C4'-P-C4' energy: -30.375
flat angles P-C4'-P energy: -22.565
tors. eta vs tors. theta energy: -38.442
Dist. restrs. and SS energy: 4.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -520.236572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.236572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.820287 (E_RNA)
where:
Base-Base interactions energy: -393.654
where: short stacking energy: -147.870
Base-Backbone interact. energy: 0.683
local terms energy: -128.850084
where:
bonds (distance) C4'-P energy: -15.846
bonds (distance) P-C4' energy: -26.374
flat angles C4'-P-C4' energy: -30.685
flat angles P-C4'-P energy: -18.371
tors. eta vs tors. theta energy: -37.574
Dist. restrs. and SS energy: 1.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -424.045907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.045907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.352228 (E_RNA)
where:
Base-Base interactions energy: -314.979
where: short stacking energy: -114.141
Base-Backbone interact. energy: 0.108
local terms energy: -117.376661
where:
bonds (distance) C4'-P energy: -23.860
bonds (distance) P-C4' energy: -30.992
flat angles C4'-P-C4' energy: -18.775
flat angles P-C4'-P energy: -12.830
tors. eta vs tors. theta energy: -30.920
Dist. restrs. and SS energy: 5.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.895 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -638.924264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.924264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.150769 (E_RNA)
where:
Base-Base interactions energy: -466.031
where: short stacking energy: -178.956
Base-Backbone interact. energy: -0.042
local terms energy: -173.181555
where:
bonds (distance) C4'-P energy: -26.660
bonds (distance) P-C4' energy: -31.736
flat angles C4'-P-C4' energy: -34.549
flat angles P-C4'-P energy: -27.537
tors. eta vs tors. theta energy: -52.699
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -603.677361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.677361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.976585 (E_RNA)
where:
Base-Base interactions energy: -450.281
where: short stacking energy: -175.046
Base-Backbone interact. energy: 5.320
local terms energy: -159.015560
where:
bonds (distance) C4'-P energy: -31.076
bonds (distance) P-C4' energy: -30.643
flat angles C4'-P-C4' energy: -30.032
flat angles P-C4'-P energy: -23.473
tors. eta vs tors. theta energy: -43.793
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -617.873886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.873886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.051838 (E_RNA)
where:
Base-Base interactions energy: -457.659
where: short stacking energy: -173.873
Base-Backbone interact. energy: -0.575
local terms energy: -159.817785
where:
bonds (distance) C4'-P energy: -19.443
bonds (distance) P-C4' energy: -27.218
flat angles C4'-P-C4' energy: -35.902
flat angles P-C4'-P energy: -24.269
tors. eta vs tors. theta energy: -52.985
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -620.137294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.137294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.415017 (E_RNA)
where:
Base-Base interactions energy: -455.353
where: short stacking energy: -176.420
Base-Backbone interact. energy: -0.001
local terms energy: -165.061558
where:
bonds (distance) C4'-P energy: -23.665
bonds (distance) P-C4' energy: -34.108
flat angles C4'-P-C4' energy: -32.676
flat angles P-C4'-P energy: -24.875
tors. eta vs tors. theta energy: -49.737
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -540.929274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.929274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.548821 (E_RNA)
where:
Base-Base interactions energy: -402.396
where: short stacking energy: -146.826
Base-Backbone interact. energy: 0.713
local terms energy: -140.865647
where:
bonds (distance) C4'-P energy: -30.891
bonds (distance) P-C4' energy: -18.996
flat angles C4'-P-C4' energy: -31.981
flat angles P-C4'-P energy: -22.589
tors. eta vs tors. theta energy: -36.409
Dist. restrs. and SS energy: 1.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -537.038802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.038802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.796804 (E_RNA)
where:
Base-Base interactions energy: -393.845
where: short stacking energy: -137.837
Base-Backbone interact. energy: -0.613
local terms energy: -143.401877
where:
bonds (distance) C4'-P energy: -16.848
bonds (distance) P-C4' energy: -28.477
flat angles C4'-P-C4' energy: -35.555
flat angles P-C4'-P energy: -23.671
tors. eta vs tors. theta energy: -38.850
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -549.871828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.871828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.734662 (E_RNA)
where:
Base-Base interactions energy: -414.408
where: short stacking energy: -150.994
Base-Backbone interact. energy: 0.270
local terms energy: -137.596356
where:
bonds (distance) C4'-P energy: -26.614
bonds (distance) P-C4' energy: -26.254
flat angles C4'-P-C4' energy: -23.510
flat angles P-C4'-P energy: -16.463
tors. eta vs tors. theta energy: -44.756
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -546.234535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.234535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.568364 (E_RNA)
where:
Base-Base interactions energy: -401.841
where: short stacking energy: -148.208
Base-Backbone interact. energy: 0.480
local terms energy: -147.207337
where:
bonds (distance) C4'-P energy: -29.343
bonds (distance) P-C4' energy: -26.504
flat angles C4'-P-C4' energy: -27.798
flat angles P-C4'-P energy: -21.359
tors. eta vs tors. theta energy: -42.203
Dist. restrs. and SS energy: 2.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -501.182271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.182271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.620186 (E_RNA)
where:
Base-Base interactions energy: -386.621
where: short stacking energy: -146.313
Base-Backbone interact. energy: 2.824
local terms energy: -120.823608
where:
bonds (distance) C4'-P energy: -19.493
bonds (distance) P-C4' energy: -14.484
flat angles C4'-P-C4' energy: -24.910
flat angles P-C4'-P energy: -22.575
tors. eta vs tors. theta energy: -39.362
Dist. restrs. and SS energy: 3.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -439.978035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.978035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.752595 (E_RNA)
where:
Base-Base interactions energy: -327.574
where: short stacking energy: -119.534
Base-Backbone interact. energy: -1.880
local terms energy: -115.893762
where:
bonds (distance) C4'-P energy: -21.921
bonds (distance) P-C4' energy: -23.452
flat angles C4'-P-C4' energy: -24.692
flat angles P-C4'-P energy: -19.462
tors. eta vs tors. theta energy: -26.366
Dist. restrs. and SS energy: 4.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -607.454458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.454458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.683242 (E_RNA)
where:
Base-Base interactions energy: -441.808
where: short stacking energy: -165.395
Base-Backbone interact. energy: -0.202
local terms energy: -165.672489
where:
bonds (distance) C4'-P energy: -34.554
bonds (distance) P-C4' energy: -27.225
flat angles C4'-P-C4' energy: -35.017
flat angles P-C4'-P energy: -27.678
tors. eta vs tors. theta energy: -41.200
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -631.166609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.166609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.305409 (E_RNA)
where:
Base-Base interactions energy: -463.691
where: short stacking energy: -172.137
Base-Backbone interact. energy: -0.002
local terms energy: -167.887559
where:
bonds (distance) C4'-P energy: -32.430
bonds (distance) P-C4' energy: -30.325
flat angles C4'-P-C4' energy: -35.451
flat angles P-C4'-P energy: -16.865
tors. eta vs tors. theta energy: -52.816
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -627.468498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.468498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.800565 (E_RNA)
where:
Base-Base interactions energy: -465.452
where: short stacking energy: -177.782
Base-Backbone interact. energy: -0.041
local terms energy: -162.307356
where:
bonds (distance) C4'-P energy: -29.301
bonds (distance) P-C4' energy: -26.277
flat angles C4'-P-C4' energy: -30.187
flat angles P-C4'-P energy: -25.588
tors. eta vs tors. theta energy: -50.954
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -622.446495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.446495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.885483 (E_RNA)
where:
Base-Base interactions energy: -455.847
where: short stacking energy: -178.277
Base-Backbone interact. energy: -0.042
local terms energy: -166.996674
where:
bonds (distance) C4'-P energy: -28.396
bonds (distance) P-C4' energy: -29.509
flat angles C4'-P-C4' energy: -33.885
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -52.598
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -558.448713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.448713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.834017 (E_RNA)
where:
Base-Base interactions energy: -417.652
where: short stacking energy: -151.117
Base-Backbone interact. energy: 1.479
local terms energy: -142.661740
where:
bonds (distance) C4'-P energy: -26.495
bonds (distance) P-C4' energy: -25.504
flat angles C4'-P-C4' energy: -28.887
flat angles P-C4'-P energy: -21.699
tors. eta vs tors. theta energy: -40.077
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -542.895070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.895070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.286836 (E_RNA)
where:
Base-Base interactions energy: -407.937
where: short stacking energy: -147.741
Base-Backbone interact. energy: -0.734
local terms energy: -138.205091
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -19.980
flat angles C4'-P-C4' energy: -32.666
flat angles P-C4'-P energy: -22.009
tors. eta vs tors. theta energy: -38.214
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.589 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -539.309452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.309452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.894683 (E_RNA)
where:
Base-Base interactions energy: -403.129
where: short stacking energy: -150.116
Base-Backbone interact. energy: 0.183
local terms energy: -138.948826
where:
bonds (distance) C4'-P energy: -23.988
bonds (distance) P-C4' energy: -19.304
flat angles C4'-P-C4' energy: -34.413
flat angles P-C4'-P energy: -21.019
tors. eta vs tors. theta energy: -40.225
Dist. restrs. and SS energy: 2.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -540.039212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.039212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.077346 (E_RNA)
where:
Base-Base interactions energy: -402.475
where: short stacking energy: -148.916
Base-Backbone interact. energy: -1.460
local terms energy: -140.142295
where:
bonds (distance) C4'-P energy: -17.921
bonds (distance) P-C4' energy: -30.685
flat angles C4'-P-C4' energy: -24.770
flat angles P-C4'-P energy: -22.186
tors. eta vs tors. theta energy: -44.581
Dist. restrs. and SS energy: 4.038 (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: 92
Temperature: 1.300000
Total energy: -497.865160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.865160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.912339 (E_RNA)
where:
Base-Base interactions energy: -371.584
where: short stacking energy: -139.519
Base-Backbone interact. energy: -0.171
local terms energy: -132.156539
where:
bonds (distance) C4'-P energy: -21.263
bonds (distance) P-C4' energy: -27.107
flat angles C4'-P-C4' energy: -29.070
flat angles P-C4'-P energy: -17.288
tors. eta vs tors. theta energy: -37.430
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: 10
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -423.976717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.976717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.830787 (E_RNA)
where:
Base-Base interactions energy: -325.736
where: short stacking energy: -107.783
Base-Backbone interact. energy: -0.422
local terms energy: -106.862678
where:
bonds (distance) C4'-P energy: -30.442
bonds (distance) P-C4' energy: -15.122
flat angles C4'-P-C4' energy: -20.440
flat angles P-C4'-P energy: -12.078
tors. eta vs tors. theta energy: -28.780
Dist. restrs. and SS energy: 7.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -608.942181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.942181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.004389 (E_RNA)
where:
Base-Base interactions energy: -441.915
where: short stacking energy: -164.005
Base-Backbone interact. energy: -0.506
local terms energy: -166.582766
where:
bonds (distance) C4'-P energy: -30.918
bonds (distance) P-C4' energy: -30.554
flat angles C4'-P-C4' energy: -34.341
flat angles P-C4'-P energy: -24.896
tors. eta vs tors. theta energy: -45.873
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -636.149721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.149721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.418426 (E_RNA)
where:
Base-Base interactions energy: -473.187
where: short stacking energy: -177.425
Base-Backbone interact. energy: -0.001
local terms energy: -163.230973
where:
bonds (distance) C4'-P energy: -26.124
bonds (distance) P-C4' energy: -28.972
flat angles C4'-P-C4' energy: -31.846
flat angles P-C4'-P energy: -23.647
tors. eta vs tors. theta energy: -52.642
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -621.755594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.755594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.002070 (E_RNA)
where:
Base-Base interactions energy: -454.818
where: short stacking energy: -171.434
Base-Backbone interact. energy: -0.167
local terms energy: -167.017569
where:
bonds (distance) C4'-P energy: -24.348
bonds (distance) P-C4' energy: -31.180
flat angles C4'-P-C4' energy: -36.933
flat angles P-C4'-P energy: -20.355
tors. eta vs tors. theta energy: -54.202
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -625.470019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.470019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.803678 (E_RNA)
where:
Base-Base interactions energy: -455.800
where: short stacking energy: -176.244
Base-Backbone interact. energy: -0.000
local terms energy: -170.003354
where:
bonds (distance) C4'-P energy: -28.629
bonds (distance) P-C4' energy: -34.065
flat angles C4'-P-C4' energy: -32.203
flat angles P-C4'-P energy: -24.672
tors. eta vs tors. theta energy: -50.433
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -559.929293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.929293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.566558 (E_RNA)
where:
Base-Base interactions energy: -418.525
where: short stacking energy: -154.320
Base-Backbone interact. energy: 0.945
local terms energy: -143.986852
where:
bonds (distance) C4'-P energy: -23.823
bonds (distance) P-C4' energy: -27.401
flat angles C4'-P-C4' energy: -32.825
flat angles P-C4'-P energy: -20.331
tors. eta vs tors. theta energy: -39.606
Dist. restrs. and SS energy: 1.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -549.960298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.960298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.763064 (E_RNA)
where:
Base-Base interactions energy: -412.668
where: short stacking energy: -151.516
Base-Backbone interact. energy: -0.714
local terms energy: -137.380579
where:
bonds (distance) C4'-P energy: -22.244
bonds (distance) P-C4' energy: -28.430
flat angles C4'-P-C4' energy: -25.663
flat angles P-C4'-P energy: -19.239
tors. eta vs tors. theta energy: -41.805
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -536.304508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.304508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.125094 (E_RNA)
where:
Base-Base interactions energy: -403.450
where: short stacking energy: -148.088
Base-Backbone interact. energy: 1.115
local terms energy: -135.315845
where:
bonds (distance) C4'-P energy: -23.481
bonds (distance) P-C4' energy: -31.315
flat angles C4'-P-C4' energy: -31.414
flat angles P-C4'-P energy: -9.012
tors. eta vs tors. theta energy: -40.094
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -527.725570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.725570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.698968 (E_RNA)
where:
Base-Base interactions energy: -409.939
where: short stacking energy: -158.585
Base-Backbone interact. energy: -0.840
local terms energy: -127.919680
where:
bonds (distance) C4'-P energy: -21.480
bonds (distance) P-C4' energy: -20.943
flat angles C4'-P-C4' energy: -24.378
flat angles P-C4'-P energy: -18.506
tors. eta vs tors. theta energy: -42.613
Dist. restrs. and SS energy: 10.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -520.312548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.312548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.658393 (E_RNA)
where:
Base-Base interactions energy: -400.549
where: short stacking energy: -154.408
Base-Backbone interact. energy: 0.587
local terms energy: -123.696055
where:
bonds (distance) C4'-P energy: -22.084
bonds (distance) P-C4' energy: -17.707
flat angles C4'-P-C4' energy: -22.408
flat angles P-C4'-P energy: -21.621
tors. eta vs tors. theta energy: -39.875
Dist. restrs. and SS energy: 3.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -435.103871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.103871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.316184 (E_RNA)
where:
Base-Base interactions energy: -326.478
where: short stacking energy: -113.010
Base-Backbone interact. energy: 5.995
local terms energy: -120.833581
where:
bonds (distance) C4'-P energy: -21.109
bonds (distance) P-C4' energy: -24.426
flat angles C4'-P-C4' energy: -27.837
flat angles P-C4'-P energy: -18.861
tors. eta vs tors. theta energy: -28.601
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: 1, replica: 2
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -636.796349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.796349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.272465 (E_RNA)
where:
Base-Base interactions energy: -466.700
where: short stacking energy: -181.686
Base-Backbone interact. energy: -0.631
local terms energy: -169.941987
where:
bonds (distance) C4'-P energy: -26.698
bonds (distance) P-C4' energy: -31.785
flat angles C4'-P-C4' energy: -35.139
flat angles P-C4'-P energy: -22.342
tors. eta vs tors. theta energy: -53.978
Dist. restrs. and SS energy: 0.476 (S_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: 94
Temperature: 0.950000
Total energy: -603.587276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.587276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.527430 (E_RNA)
where:
Base-Base interactions energy: -439.386
where: short stacking energy: -166.862
Base-Backbone interact. energy: 0.741
local terms energy: -165.881985
where:
bonds (distance) C4'-P energy: -35.850
bonds (distance) P-C4' energy: -25.960
flat angles C4'-P-C4' energy: -32.091
flat angles P-C4'-P energy: -26.445
tors. eta vs tors. theta energy: -45.536
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -626.355316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.355316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.564334 (E_RNA)
where:
Base-Base interactions energy: -462.879
where: short stacking energy: -181.698
Base-Backbone interact. energy: -0.002
local terms energy: -163.683732
where:
bonds (distance) C4'-P energy: -24.926
bonds (distance) P-C4' energy: -25.471
flat angles C4'-P-C4' energy: -32.846
flat angles P-C4'-P energy: -25.954
tors. eta vs tors. theta energy: -54.486
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -609.548995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.548995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.785288 (E_RNA)
where:
Base-Base interactions energy: -458.280
where: short stacking energy: -174.484
Base-Backbone interact. energy: -0.006
local terms energy: -151.499296
where:
bonds (distance) C4'-P energy: -27.449
bonds (distance) P-C4' energy: -26.251
flat angles C4'-P-C4' energy: -31.865
flat angles P-C4'-P energy: -15.244
tors. eta vs tors. theta energy: -50.690
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -556.483422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.483422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.986079 (E_RNA)
where:
Base-Base interactions energy: -403.218
where: short stacking energy: -148.019
Base-Backbone interact. energy: -1.355
local terms energy: -153.412714
where:
bonds (distance) C4'-P energy: -31.723
bonds (distance) P-C4' energy: -24.392
flat angles C4'-P-C4' energy: -31.176
flat angles P-C4'-P energy: -26.067
tors. eta vs tors. theta energy: -40.054
Dist. restrs. and SS energy: 1.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -562.437733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.437733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.049852 (E_RNA)
where:
Base-Base interactions energy: -421.130
where: short stacking energy: -155.840
Base-Backbone interact. energy: 0.465
local terms energy: -142.384232
where:
bonds (distance) C4'-P energy: -24.564
bonds (distance) P-C4' energy: -24.552
flat angles C4'-P-C4' energy: -28.680
flat angles P-C4'-P energy: -24.593
tors. eta vs tors. theta energy: -39.995
Dist. restrs. and SS energy: 0.612 (S_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: 94
Temperature: 1.200000
Total energy: -534.486636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.486636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.423596 (E_RNA)
where:
Base-Base interactions energy: -405.558
where: short stacking energy: -149.374
Base-Backbone interact. energy: -0.795
local terms energy: -135.071350
where:
bonds (distance) C4'-P energy: -22.689
bonds (distance) P-C4' energy: -25.917
flat angles C4'-P-C4' energy: -24.785
flat angles P-C4'-P energy: -21.300
tors. eta vs tors. theta energy: -40.380
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: 7
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -538.400464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.400464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.495238 (E_RNA)
where:
Base-Base interactions energy: -408.140
where: short stacking energy: -149.774
Base-Backbone interact. energy: 0.690
local terms energy: -132.045144
where:
bonds (distance) C4'-P energy: -27.511
bonds (distance) P-C4' energy: -19.570
flat angles C4'-P-C4' energy: -28.528
flat angles P-C4'-P energy: -16.344
tors. eta vs tors. theta energy: -40.092
Dist. restrs. and SS energy: 1.095 (S_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: 94
Temperature: 1.300000
Total energy: -528.585566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.585566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.558990 (E_RNA)
where:
Base-Base interactions energy: -391.160
where: short stacking energy: -148.840
Base-Backbone interact. energy: 1.994
local terms energy: -141.392497
where:
bonds (distance) C4'-P energy: -19.067
bonds (distance) P-C4' energy: -32.048
flat angles C4'-P-C4' energy: -29.498
flat angles P-C4'-P energy: -16.557
tors. eta vs tors. theta energy: -44.223
Dist. restrs. and SS energy: 1.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -472.157190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.157190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.573663 (E_RNA)
where:
Base-Base interactions energy: -355.035
where: short stacking energy: -125.958
Base-Backbone interact. energy: 1.094
local terms energy: -122.633253
where:
bonds (distance) C4'-P energy: -23.018
bonds (distance) P-C4' energy: -27.330
flat angles C4'-P-C4' energy: -26.360
flat angles P-C4'-P energy: -17.852
tors. eta vs tors. theta energy: -28.073
Dist. restrs. and SS energy: 4.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -632.384230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.384230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.462948 (E_RNA)
where:
Base-Base interactions energy: -463.963
where: short stacking energy: -172.396
Base-Backbone interact. energy: -0.575
local terms energy: -167.924690
where:
bonds (distance) C4'-P energy: -27.417
bonds (distance) P-C4' energy: -32.487
flat angles C4'-P-C4' energy: -28.730
flat angles P-C4'-P energy: -26.390
tors. eta vs tors. theta energy: -52.901
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -628.472083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.472083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.568221 (E_RNA)
where:
Base-Base interactions energy: -449.601
where: short stacking energy: -173.369
Base-Backbone interact. energy: -0.006
local terms energy: -178.961445
where:
bonds (distance) C4'-P energy: -31.188
bonds (distance) P-C4' energy: -36.088
flat angles C4'-P-C4' energy: -31.710
flat angles P-C4'-P energy: -28.173
tors. eta vs tors. theta energy: -51.803
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -609.185775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.185775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.256618 (E_RNA)
where:
Base-Base interactions energy: -453.882
where: short stacking energy: -171.075
Base-Backbone interact. energy: 1.075
local terms energy: -156.450033
where:
bonds (distance) C4'-P energy: -24.673
bonds (distance) P-C4' energy: -28.033
flat angles C4'-P-C4' energy: -33.463
flat angles P-C4'-P energy: -25.188
tors. eta vs tors. theta energy: -45.092
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -614.524962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.524962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.709312 (E_RNA)
where:
Base-Base interactions energy: -447.633
where: short stacking energy: -167.600
Base-Backbone interact. energy: -0.001
local terms energy: -167.719471
where:
bonds (distance) C4'-P energy: -28.426
bonds (distance) P-C4' energy: -31.659
flat angles C4'-P-C4' energy: -34.777
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -50.256
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -552.228781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.228781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.536621 (E_RNA)
where:
Base-Base interactions energy: -416.111
where: short stacking energy: -148.636
Base-Backbone interact. energy: 0.981
local terms energy: -140.406228
where:
bonds (distance) C4'-P energy: -23.321
bonds (distance) P-C4' energy: -31.413
flat angles C4'-P-C4' energy: -28.868
flat angles P-C4'-P energy: -16.373
tors. eta vs tors. theta energy: -40.430
Dist. restrs. and SS energy: 3.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -558.671272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.671272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.795804 (E_RNA)
where:
Base-Base interactions energy: -424.169
where: short stacking energy: -156.730
Base-Backbone interact. energy: -0.574
local terms energy: -135.053250
where:
bonds (distance) C4'-P energy: -24.253
bonds (distance) P-C4' energy: -26.714
flat angles C4'-P-C4' energy: -23.360
flat angles P-C4'-P energy: -17.279
tors. eta vs tors. theta energy: -43.446
Dist. restrs. and SS energy: 1.125 (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: 3
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -545.631251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.631251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.826772 (E_RNA)
where:
Base-Base interactions energy: -415.926
where: short stacking energy: -152.457
Base-Backbone interact. energy: 0.840
local terms energy: -131.741302
where:
bonds (distance) C4'-P energy: -18.817
bonds (distance) P-C4' energy: -24.440
flat angles C4'-P-C4' energy: -30.479
flat angles P-C4'-P energy: -20.113
tors. eta vs tors. theta energy: -37.892
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -539.558603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.558603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.387470 (E_RNA)
where:
Base-Base interactions energy: -398.973
where: short stacking energy: -140.598
Base-Backbone interact. energy: 0.921
local terms energy: -142.335698
where:
bonds (distance) C4'-P energy: -32.347
bonds (distance) P-C4' energy: -21.700
flat angles C4'-P-C4' energy: -29.865
flat angles P-C4'-P energy: -16.812
tors. eta vs tors. theta energy: -41.611
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -523.649666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.649666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.556383 (E_RNA)
where:
Base-Base interactions energy: -389.012
where: short stacking energy: -147.004
Base-Backbone interact. energy: 0.006
local terms energy: -135.550002
where:
bonds (distance) C4'-P energy: -18.385
bonds (distance) P-C4' energy: -25.734
flat angles C4'-P-C4' energy: -30.195
flat angles P-C4'-P energy: -23.317
tors. eta vs tors. theta energy: -37.919
Dist. restrs. and SS energy: 0.907 (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: 10
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -460.418542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.418542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.236884 (E_RNA)
where:
Base-Base interactions energy: -337.270
where: short stacking energy: -114.261
Base-Backbone interact. energy: -1.198
local terms energy: -128.149901
where:
bonds (distance) C4'-P energy: -23.295
bonds (distance) P-C4' energy: -25.072
flat angles C4'-P-C4' energy: -25.734
flat angles P-C4'-P energy: -20.389
tors. eta vs tors. theta energy: -33.660
Dist. restrs. and SS energy: 5.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -638.090365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.090365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.356953 (E_RNA)
where:
Base-Base interactions energy: -464.817
where: short stacking energy: -177.323
Base-Backbone interact. energy: -0.239
local terms energy: -173.301027
where:
bonds (distance) C4'-P energy: -30.125
bonds (distance) P-C4' energy: -32.934
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -27.280
tors. eta vs tors. theta energy: -51.861
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -621.775589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.775589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.045993 (E_RNA)
where:
Base-Base interactions energy: -464.838
where: short stacking energy: -175.484
Base-Backbone interact. energy: -0.001
local terms energy: -157.206697
where:
bonds (distance) C4'-P energy: -24.719
bonds (distance) P-C4' energy: -27.336
flat angles C4'-P-C4' energy: -28.985
flat angles P-C4'-P energy: -24.074
tors. eta vs tors. theta energy: -52.092
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -626.808060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.808060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.973079 (E_RNA)
where:
Base-Base interactions energy: -468.048
where: short stacking energy: -181.217
Base-Backbone interact. energy: -0.011
local terms energy: -158.914173
where:
bonds (distance) C4'-P energy: -22.440
bonds (distance) P-C4' energy: -25.600
flat angles C4'-P-C4' energy: -30.923
flat angles P-C4'-P energy: -25.988
tors. eta vs tors. theta energy: -53.964
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -598.196079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.196079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.310182 (E_RNA)
where:
Base-Base interactions energy: -440.150
where: short stacking energy: -154.239
Base-Backbone interact. energy: -0.665
local terms energy: -157.495756
where:
bonds (distance) C4'-P energy: -26.708
bonds (distance) P-C4' energy: -30.846
flat angles C4'-P-C4' energy: -31.522
flat angles P-C4'-P energy: -24.239
tors. eta vs tors. theta energy: -44.181
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -572.500291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.500291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.890325 (E_RNA)
where:
Base-Base interactions energy: -424.421
where: short stacking energy: -157.344
Base-Backbone interact. energy: -0.438
local terms energy: -148.031277
where:
bonds (distance) C4'-P energy: -20.578
bonds (distance) P-C4' energy: -27.600
flat angles C4'-P-C4' energy: -29.239
flat angles P-C4'-P energy: -26.344
tors. eta vs tors. theta energy: -44.271
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -543.564945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.564945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.209044 (E_RNA)
where:
Base-Base interactions energy: -399.163
where: short stacking energy: -150.089
Base-Backbone interact. energy: -0.336
local terms energy: -146.385562
where:
bonds (distance) C4'-P energy: -26.580
bonds (distance) P-C4' energy: -29.670
flat angles C4'-P-C4' energy: -31.726
flat angles P-C4'-P energy: -20.240
tors. eta vs tors. theta energy: -38.170
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -554.772614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.772614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.188181 (E_RNA)
where:
Base-Base interactions energy: -410.484
where: short stacking energy: -154.530
Base-Backbone interact. energy: 0.702
local terms energy: -145.406183
where:
bonds (distance) C4'-P energy: -18.379
bonds (distance) P-C4' energy: -29.917
flat angles C4'-P-C4' energy: -35.563
flat angles P-C4'-P energy: -16.191
tors. eta vs tors. theta energy: -45.357
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -530.710637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.710637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.327082 (E_RNA)
where:
Base-Base interactions energy: -395.618
where: short stacking energy: -142.551
Base-Backbone interact. energy: 1.415
local terms energy: -139.124403
where:
bonds (distance) C4'-P energy: -20.529
bonds (distance) P-C4' energy: -29.342
flat angles C4'-P-C4' energy: -33.163
flat angles P-C4'-P energy: -17.468
tors. eta vs tors. theta energy: -38.622
Dist. restrs. and SS energy: 2.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -455.851316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.851316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.279554 (E_RNA)
where:
Base-Base interactions energy: -345.751
where: short stacking energy: -131.766
Base-Backbone interact. energy: -0.319
local terms energy: -113.209945
where:
bonds (distance) C4'-P energy: -15.899
bonds (distance) P-C4' energy: -24.781
flat angles C4'-P-C4' energy: -28.287
flat angles P-C4'-P energy: -14.636
tors. eta vs tors. theta energy: -29.607
Dist. restrs. and SS energy: 3.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -496.256333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.256333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.491070 (E_RNA)
where:
Base-Base interactions energy: -372.788
where: short stacking energy: -138.785
Base-Backbone interact. energy: 1.423
local terms energy: -128.126075
where:
bonds (distance) C4'-P energy: -25.164
bonds (distance) P-C4' energy: -20.525
flat angles C4'-P-C4' energy: -27.689
flat angles P-C4'-P energy: -15.840
tors. eta vs tors. theta energy: -38.908
Dist. restrs. and SS energy: 3.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -642.773898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.773898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.092134 (E_RNA)
where:
Base-Base interactions energy: -463.136
where: short stacking energy: -175.195
Base-Backbone interact. energy: -0.001
local terms energy: -179.955230
where:
bonds (distance) C4'-P energy: -29.692
bonds (distance) P-C4' energy: -34.935
flat angles C4'-P-C4' energy: -34.347
flat angles P-C4'-P energy: -27.229
tors. eta vs tors. theta energy: -53.753
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -620.631180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.631180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.782822 (E_RNA)
where:
Base-Base interactions energy: -460.533
where: short stacking energy: -170.588
Base-Backbone interact. energy: 2.576
local terms energy: -162.825957
where:
bonds (distance) C4'-P energy: -23.863
bonds (distance) P-C4' energy: -32.370
flat angles C4'-P-C4' energy: -34.484
flat angles P-C4'-P energy: -23.337
tors. eta vs tors. theta energy: -48.773
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -620.523406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.523406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.684813 (E_RNA)
where:
Base-Base interactions energy: -456.851
where: short stacking energy: -177.083
Base-Backbone interact. energy: -0.002
local terms energy: -163.832348
where:
bonds (distance) C4'-P energy: -27.458
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -32.241
flat angles P-C4'-P energy: -22.920
tors. eta vs tors. theta energy: -53.401
Dist. restrs. and SS energy: 0.161 (S_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: 97
Temperature: 1.050000
Total energy: -575.194832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.194832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.495684 (E_RNA)
where:
Base-Base interactions energy: -429.308
where: short stacking energy: -159.544
Base-Backbone interact. energy: -0.673
local terms energy: -145.514505
where:
bonds (distance) C4'-P energy: -26.217
bonds (distance) P-C4' energy: -30.660
flat angles C4'-P-C4' energy: -24.133
flat angles P-C4'-P energy: -20.886
tors. eta vs tors. theta energy: -43.618
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -585.490565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.490565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.126976 (E_RNA)
where:
Base-Base interactions energy: -447.211
where: short stacking energy: -159.303
Base-Backbone interact. energy: -0.841
local terms energy: -138.074890
where:
bonds (distance) C4'-P energy: -18.108
bonds (distance) P-C4' energy: -28.640
flat angles C4'-P-C4' energy: -30.110
flat angles P-C4'-P energy: -18.115
tors. eta vs tors. theta energy: -43.103
Dist. restrs. and SS energy: 0.636 (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: 1
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -532.097574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.097574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.541984 (E_RNA)
where:
Base-Base interactions energy: -399.708
where: short stacking energy: -147.960
Base-Backbone interact. energy: -0.024
local terms energy: -136.919382
where:
bonds (distance) C4'-P energy: -20.118
bonds (distance) P-C4' energy: -24.164
flat angles C4'-P-C4' energy: -31.257
flat angles P-C4'-P energy: -21.591
tors. eta vs tors. theta energy: -39.789
Dist. restrs. and SS energy: 4.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -553.641136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.641136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.401285 (E_RNA)
where:
Base-Base interactions energy: -417.440
where: short stacking energy: -154.938
Base-Backbone interact. energy: 1.476
local terms energy: -138.437856
where:
bonds (distance) C4'-P energy: -22.965
bonds (distance) P-C4' energy: -21.463
flat angles C4'-P-C4' energy: -30.910
flat angles P-C4'-P energy: -23.191
tors. eta vs tors. theta energy: -39.909
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -498.610831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.610831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.355817 (E_RNA)
where:
Base-Base interactions energy: -382.387
where: short stacking energy: -135.759
Base-Backbone interact. energy: -0.619
local terms energy: -119.350515
where:
bonds (distance) C4'-P energy: -23.368
bonds (distance) P-C4' energy: -23.180
flat angles C4'-P-C4' energy: -20.650
flat angles P-C4'-P energy: -18.935
tors. eta vs tors. theta energy: -33.217
Dist. restrs. and SS energy: 3.745 (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: 9
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -522.903989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.903989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.259649 (E_RNA)
where:
Base-Base interactions energy: -396.435
where: short stacking energy: -149.371
Base-Backbone interact. energy: 1.144
local terms energy: -129.968771
where:
bonds (distance) C4'-P energy: -15.549
bonds (distance) P-C4' energy: -24.855
flat angles C4'-P-C4' energy: -29.630
flat angles P-C4'-P energy: -20.421
tors. eta vs tors. theta energy: -39.513
Dist. restrs. and SS energy: 2.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -506.727478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.727478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.292180 (E_RNA)
where:
Base-Base interactions energy: -364.593
where: short stacking energy: -136.755
Base-Backbone interact. energy: -0.134
local terms energy: -143.564990
where:
bonds (distance) C4'-P energy: -23.722
bonds (distance) P-C4' energy: -31.442
flat angles C4'-P-C4' energy: -25.587
flat angles P-C4'-P energy: -23.072
tors. eta vs tors. theta energy: -39.742
Dist. restrs. and SS energy: 1.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -637.720630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.720630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.935715 (E_RNA)
where:
Base-Base interactions energy: -473.578
where: short stacking energy: -182.571
Base-Backbone interact. energy: -0.290
local terms energy: -164.068349
where:
bonds (distance) C4'-P energy: -25.748
bonds (distance) P-C4' energy: -32.478
flat angles C4'-P-C4' energy: -31.351
flat angles P-C4'-P energy: -22.130
tors. eta vs tors. theta energy: -52.361
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -636.883976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.883976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.175591 (E_RNA)
where:
Base-Base interactions energy: -467.253
where: short stacking energy: -176.779
Base-Backbone interact. energy: -0.123
local terms energy: -171.418740
where:
bonds (distance) C4'-P energy: -28.165
bonds (distance) P-C4' energy: -33.087
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -24.693
tors. eta vs tors. theta energy: -52.914
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -618.539858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.539858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.660177 (E_RNA)
where:
Base-Base interactions energy: -453.425
where: short stacking energy: -167.368
Base-Backbone interact. energy: -0.043
local terms energy: -165.191354
where:
bonds (distance) C4'-P energy: -24.543
bonds (distance) P-C4' energy: -27.512
flat angles C4'-P-C4' energy: -36.078
flat angles P-C4'-P energy: -24.683
tors. eta vs tors. theta energy: -52.376
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -588.043494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.043494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.563973 (E_RNA)
where:
Base-Base interactions energy: -432.830
where: short stacking energy: -161.460
Base-Backbone interact. energy: -0.694
local terms energy: -155.039524
where:
bonds (distance) C4'-P energy: -27.408
bonds (distance) P-C4' energy: -28.827
flat angles C4'-P-C4' energy: -27.701
flat angles P-C4'-P energy: -25.132
tors. eta vs tors. theta energy: -45.972
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -578.334413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.334413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.094889 (E_RNA)
where:
Base-Base interactions energy: -431.962
where: short stacking energy: -162.579
Base-Backbone interact. energy: -1.407
local terms energy: -145.725807
where:
bonds (distance) C4'-P energy: -23.212
bonds (distance) P-C4' energy: -23.471
flat angles C4'-P-C4' energy: -31.513
flat angles P-C4'-P energy: -21.971
tors. eta vs tors. theta energy: -45.559
Dist. restrs. and SS energy: 0.760 (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: 1
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -553.212560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.212560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.083508 (E_RNA)
where:
Base-Base interactions energy: -403.800
where: short stacking energy: -145.857
Base-Backbone interact. energy: -1.879
local terms energy: -148.404457
where:
bonds (distance) C4'-P energy: -29.717
bonds (distance) P-C4' energy: -26.061
flat angles C4'-P-C4' energy: -29.076
flat angles P-C4'-P energy: -20.743
tors. eta vs tors. theta energy: -42.808
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -547.582667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.582667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.383226 (E_RNA)
where:
Base-Base interactions energy: -413.820
where: short stacking energy: -154.206
Base-Backbone interact. energy: 0.003
local terms energy: -134.565785
where:
bonds (distance) C4'-P energy: -14.361
bonds (distance) P-C4' energy: -26.500
flat angles C4'-P-C4' energy: -33.737
flat angles P-C4'-P energy: -19.079
tors. eta vs tors. theta energy: -40.888
Dist. restrs. and SS energy: 0.801 (S_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: 98
Temperature: 1.250000
Total energy: -490.056381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.056381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.933629 (E_RNA)
where:
Base-Base interactions energy: -365.774
where: short stacking energy: -135.248
Base-Backbone interact. energy: 2.280
local terms energy: -131.438765
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -25.215
flat angles C4'-P-C4' energy: -30.836
flat angles P-C4'-P energy: -18.702
tors. eta vs tors. theta energy: -31.893
Dist. restrs. and SS energy: 4.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -526.246841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.246841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.636531 (E_RNA)
where:
Base-Base interactions energy: -395.448
where: short stacking energy: -149.324
Base-Backbone interact. energy: -0.218
local terms energy: -131.970555
where:
bonds (distance) C4'-P energy: -27.069
bonds (distance) P-C4' energy: -19.715
flat angles C4'-P-C4' energy: -32.516
flat angles P-C4'-P energy: -12.947
tors. eta vs tors. theta energy: -39.724
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -522.520355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.520355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.591709 (E_RNA)
where:
Base-Base interactions energy: -390.079
where: short stacking energy: -138.007
Base-Backbone interact. energy: 6.548
local terms energy: -140.060871
where:
bonds (distance) C4'-P energy: -21.240
bonds (distance) P-C4' energy: -26.431
flat angles C4'-P-C4' energy: -29.734
flat angles P-C4'-P energy: -23.883
tors. eta vs tors. theta energy: -38.773
Dist. restrs. and SS energy: 1.071 (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: 8
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -639.259247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.259247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.563554 (E_RNA)
where:
Base-Base interactions energy: -461.594
where: short stacking energy: -174.429
Base-Backbone interact. energy: -0.331
local terms energy: -177.639021
where:
bonds (distance) C4'-P energy: -31.658
bonds (distance) P-C4' energy: -29.970
flat angles C4'-P-C4' energy: -36.582
flat angles P-C4'-P energy: -24.438
tors. eta vs tors. theta energy: -54.991
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -629.799319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.799319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.124601 (E_RNA)
where:
Base-Base interactions energy: -458.267
where: short stacking energy: -174.271
Base-Backbone interact. energy: -0.054
local terms energy: -172.049368
where:
bonds (distance) C4'-P energy: -31.072
bonds (distance) P-C4' energy: -29.296
flat angles C4'-P-C4' energy: -31.063
flat angles P-C4'-P energy: -27.200
tors. eta vs tors. theta energy: -53.418
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -628.379430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.379430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.919246 (E_RNA)
where:
Base-Base interactions energy: -459.502
where: short stacking energy: -176.208
Base-Backbone interact. energy: -0.002
local terms energy: -169.416014
where:
bonds (distance) C4'-P energy: -27.510
bonds (distance) P-C4' energy: -29.826
flat angles C4'-P-C4' energy: -35.044
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -54.919
Dist. restrs. and SS energy: 0.540 (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: 5
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -587.334817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.334817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.534979 (E_RNA)
where:
Base-Base interactions energy: -439.936
where: short stacking energy: -167.248
Base-Backbone interact. energy: -0.433
local terms energy: -147.165581
where:
bonds (distance) C4'-P energy: -21.317
bonds (distance) P-C4' energy: -31.309
flat angles C4'-P-C4' energy: -27.651
flat angles P-C4'-P energy: -18.716
tors. eta vs tors. theta energy: -48.172
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -577.680266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.680266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.852402 (E_RNA)
where:
Base-Base interactions energy: -431.151
where: short stacking energy: -160.101
Base-Backbone interact. energy: 2.631
local terms energy: -150.332580
where:
bonds (distance) C4'-P energy: -25.991
bonds (distance) P-C4' energy: -25.293
flat angles C4'-P-C4' energy: -31.801
flat angles P-C4'-P energy: -25.669
tors. eta vs tors. theta energy: -41.579
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -549.657479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.657479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.017206 (E_RNA)
where:
Base-Base interactions energy: -403.325
where: short stacking energy: -146.226
Base-Backbone interact. energy: 3.289
local terms energy: -150.349995
where:
bonds (distance) C4'-P energy: -22.661
bonds (distance) P-C4' energy: -28.885
flat angles C4'-P-C4' energy: -31.250
flat angles P-C4'-P energy: -23.949
tors. eta vs tors. theta energy: -43.605
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -548.167742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.167742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.824986 (E_RNA)
where:
Base-Base interactions energy: -408.246
where: short stacking energy: -151.851
Base-Backbone interact. energy: 1.639
local terms energy: -142.218158
where:
bonds (distance) C4'-P energy: -20.926
bonds (distance) P-C4' energy: -24.008
flat angles C4'-P-C4' energy: -32.441
flat angles P-C4'-P energy: -21.304
tors. eta vs tors. theta energy: -43.539
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -548.553384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.553384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.407017 (E_RNA)
where:
Base-Base interactions energy: -412.981
where: short stacking energy: -153.071
Base-Backbone interact. energy: 0.318
local terms energy: -136.743904
where:
bonds (distance) C4'-P energy: -17.940
bonds (distance) P-C4' energy: -25.029
flat angles C4'-P-C4' energy: -33.559
flat angles P-C4'-P energy: -18.732
tors. eta vs tors. theta energy: -41.485
Dist. restrs. and SS energy: 0.854 (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: 99
Temperature: 1.300000
Total energy: -471.532459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.532459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.027598 (E_RNA)
where:
Base-Base interactions energy: -359.377
where: short stacking energy: -131.972
Base-Backbone interact. energy: 11.524
local terms energy: -130.457416
where:
bonds (distance) C4'-P energy: -27.061
bonds (distance) P-C4' energy: -24.648
flat angles C4'-P-C4' energy: -26.597
flat angles P-C4'-P energy: -23.446
tors. eta vs tors. theta energy: -28.706
Dist. restrs. and SS energy: 6.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -507.742723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.742723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.201841 (E_RNA)
where:
Base-Base interactions energy: -380.946
where: short stacking energy: -136.112
Base-Backbone interact. energy: 2.240
local terms energy: -130.495515
where:
bonds (distance) C4'-P energy: -19.510
bonds (distance) P-C4' energy: -25.853
flat angles C4'-P-C4' energy: -24.031
flat angles P-C4'-P energy: -24.236
tors. eta vs tors. theta energy: -36.864
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -638.630688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.630688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.802305 (E_RNA)
where:
Base-Base interactions energy: -469.221
where: short stacking energy: -176.758
Base-Backbone interact. energy: -0.003
local terms energy: -169.578228
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -32.892
flat angles C4'-P-C4' energy: -32.943
flat angles P-C4'-P energy: -23.423
tors. eta vs tors. theta energy: -55.220
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -635.161100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.161100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.302079 (E_RNA)
where:
Base-Base interactions energy: -461.271
where: short stacking energy: -171.080
Base-Backbone interact. energy: -0.157
local terms energy: -173.874477
where:
bonds (distance) C4'-P energy: -29.608
bonds (distance) P-C4' energy: -31.296
flat angles C4'-P-C4' energy: -32.332
flat angles P-C4'-P energy: -27.029
tors. eta vs tors. theta energy: -53.609
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -631.845873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.845873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.095113 (E_RNA)
where:
Base-Base interactions energy: -467.713
where: short stacking energy: -176.704
Base-Backbone interact. energy: 1.067
local terms energy: -165.449206
where:
bonds (distance) C4'-P energy: -20.564
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -34.838
flat angles P-C4'-P energy: -26.451
tors. eta vs tors. theta energy: -54.042
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -584.754855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.754855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.162157 (E_RNA)
where:
Base-Base interactions energy: -431.930
where: short stacking energy: -153.495
Base-Backbone interact. energy: -0.753
local terms energy: -152.479657
where:
bonds (distance) C4'-P energy: -27.609
bonds (distance) P-C4' energy: -22.182
flat angles C4'-P-C4' energy: -32.280
flat angles P-C4'-P energy: -22.188
tors. eta vs tors. theta energy: -48.221
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -560.931909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.931909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.363906 (E_RNA)
where:
Base-Base interactions energy: -408.389
where: short stacking energy: -154.490
Base-Backbone interact. energy: -1.609
local terms energy: -152.239449
where:
bonds (distance) C4'-P energy: -18.300
bonds (distance) P-C4' energy: -31.025
flat angles C4'-P-C4' energy: -34.241
flat angles P-C4'-P energy: -23.633
tors. eta vs tors. theta energy: -45.040
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -579.006748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.006748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.176338 (E_RNA)
where:
Base-Base interactions energy: -427.951
where: short stacking energy: -156.970
Base-Backbone interact. energy: -0.860
local terms energy: -150.365087
where:
bonds (distance) C4'-P energy: -26.709
bonds (distance) P-C4' energy: -19.644
flat angles C4'-P-C4' energy: -34.843
flat angles P-C4'-P energy: -24.354
tors. eta vs tors. theta energy: -44.815
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -550.365264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.365264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.268592 (E_RNA)
where:
Base-Base interactions energy: -408.984
where: short stacking energy: -142.309
Base-Backbone interact. energy: 7.041
local terms energy: -149.325118
where:
bonds (distance) C4'-P energy: -24.695
bonds (distance) P-C4' energy: -24.106
flat angles C4'-P-C4' energy: -34.717
flat angles P-C4'-P energy: -26.216
tors. eta vs tors. theta energy: -39.591
Dist. restrs. and SS energy: 0.903 (S_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: 100
Temperature: 1.250000
Total energy: -540.426534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.426534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.415410 (E_RNA)
where:
Base-Base interactions energy: -408.611
where: short stacking energy: -152.441
Base-Backbone interact. energy: 2.520
local terms energy: -135.324729
where:
bonds (distance) C4'-P energy: -22.538
bonds (distance) P-C4' energy: -21.050
flat angles C4'-P-C4' energy: -27.920
flat angles P-C4'-P energy: -21.692
tors. eta vs tors. theta energy: -42.125
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -461.668666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.668666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.449823 (E_RNA)
where:
Base-Base interactions energy: -335.909
where: short stacking energy: -125.565
Base-Backbone interact. energy: 1.246
local terms energy: -132.786348
where:
bonds (distance) C4'-P energy: -23.913
bonds (distance) P-C4' energy: -29.466
flat angles C4'-P-C4' energy: -29.364
flat angles P-C4'-P energy: -18.733
tors. eta vs tors. theta energy: -31.311
Dist. restrs. and SS energy: 5.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -507.174736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.174736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.564539 (E_RNA)
where:
Base-Base interactions energy: -374.313
where: short stacking energy: -133.803
Base-Backbone interact. energy: 0.136
local terms energy: -134.387413
where:
bonds (distance) C4'-P energy: -23.976
bonds (distance) P-C4' energy: -25.614
flat angles C4'-P-C4' energy: -25.824
flat angles P-C4'-P energy: -19.896
tors. eta vs tors. theta energy: -39.078
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -645.828366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.828366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.008439 (E_RNA)
where:
Base-Base interactions energy: -463.926
where: short stacking energy: -174.514
Base-Backbone interact. energy: -0.006
local terms energy: -182.076105
where:
bonds (distance) C4'-P energy: -30.178
bonds (distance) P-C4' energy: -31.793
flat angles C4'-P-C4' energy: -37.409
flat angles P-C4'-P energy: -28.868
tors. eta vs tors. theta energy: -53.829
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -639.059280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.059280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.228113 (E_RNA)
where:
Base-Base interactions energy: -469.904
where: short stacking energy: -181.631
Base-Backbone interact. energy: -0.281
local terms energy: -169.043172
where:
bonds (distance) C4'-P energy: -18.176
bonds (distance) P-C4' energy: -37.055
flat angles C4'-P-C4' energy: -32.273
flat angles P-C4'-P energy: -29.830
tors. eta vs tors. theta energy: -51.710
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -624.198433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.198433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.423793 (E_RNA)
where:
Base-Base interactions energy: -462.048
where: short stacking energy: -182.134
Base-Backbone interact. energy: -0.010
local terms energy: -162.365671
where:
bonds (distance) C4'-P energy: -21.466
bonds (distance) P-C4' energy: -28.571
flat angles C4'-P-C4' energy: -34.447
flat angles P-C4'-P energy: -25.102
tors. eta vs tors. theta energy: -52.780
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -586.869215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.869215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.596246 (E_RNA)
where:
Base-Base interactions energy: -430.551
where: short stacking energy: -162.865
Base-Backbone interact. energy: -0.432
local terms energy: -156.613495
where:
bonds (distance) C4'-P energy: -24.603
bonds (distance) P-C4' energy: -30.928
flat angles C4'-P-C4' energy: -29.820
flat angles P-C4'-P energy: -24.237
tors. eta vs tors. theta energy: -47.027
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -588.837417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.837417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.362534 (E_RNA)
where:
Base-Base interactions energy: -424.842
where: short stacking energy: -157.527
Base-Backbone interact. energy: -0.649
local terms energy: -163.871512
where:
bonds (distance) C4'-P energy: -31.576
bonds (distance) P-C4' energy: -33.698
flat angles C4'-P-C4' energy: -31.258
flat angles P-C4'-P energy: -22.656
tors. eta vs tors. theta energy: -44.683
Dist. restrs. and SS energy: 0.525 (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: 101
Temperature: 1.150000
Total energy: -548.138086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.138086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.723548 (E_RNA)
where:
Base-Base interactions energy: -411.373
where: short stacking energy: -145.595
Base-Backbone interact. energy: 0.182
local terms energy: -137.532426
where:
bonds (distance) C4'-P energy: -28.995
bonds (distance) P-C4' energy: -24.688
flat angles C4'-P-C4' energy: -25.135
flat angles P-C4'-P energy: -20.332
tors. eta vs tors. theta energy: -38.383
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -558.550600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.550600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.061288 (E_RNA)
where:
Base-Base interactions energy: -423.841
where: short stacking energy: -158.720
Base-Backbone interact. energy: 6.402
local terms energy: -141.622176
where:
bonds (distance) C4'-P energy: -24.576
bonds (distance) P-C4' energy: -27.644
flat angles C4'-P-C4' energy: -26.881
flat angles P-C4'-P energy: -20.099
tors. eta vs tors. theta energy: -42.422
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -527.375252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.375252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.890420 (E_RNA)
where:
Base-Base interactions energy: -402.001
where: short stacking energy: -156.170
Base-Backbone interact. energy: -1.020
local terms energy: -126.868958
where:
bonds (distance) C4'-P energy: -23.468
bonds (distance) P-C4' energy: -24.228
flat angles C4'-P-C4' energy: -24.969
flat angles P-C4'-P energy: -16.049
tors. eta vs tors. theta energy: -38.155
Dist. restrs. and SS energy: 2.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -461.554697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.554697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.724766 (E_RNA)
where:
Base-Base interactions energy: -347.543
where: short stacking energy: -121.613
Base-Backbone interact. energy: -1.257
local terms energy: -117.321011
where:
bonds (distance) C4'-P energy: -25.019
bonds (distance) P-C4' energy: -23.472
flat angles C4'-P-C4' energy: -18.957
flat angles P-C4'-P energy: -20.043
tors. eta vs tors. theta energy: -29.829
Dist. restrs. and SS energy: 4.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -496.220014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.220014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.688631 (E_RNA)
where:
Base-Base interactions energy: -370.072
where: short stacking energy: -140.287
Base-Backbone interact. energy: 0.963
local terms energy: -128.579284
where:
bonds (distance) C4'-P energy: -21.832
bonds (distance) P-C4' energy: -26.356
flat angles C4'-P-C4' energy: -29.365
flat angles P-C4'-P energy: -16.481
tors. eta vs tors. theta energy: -34.545
Dist. restrs. and SS energy: 1.469 (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: 8
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -650.581442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.581442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.795513 (E_RNA)
where:
Base-Base interactions energy: -469.439
where: short stacking energy: -181.318
Base-Backbone interact. energy: -0.001
local terms energy: -181.354664
where:
bonds (distance) C4'-P energy: -32.288
bonds (distance) P-C4' energy: -34.054
flat angles C4'-P-C4' energy: -35.322
flat angles P-C4'-P energy: -27.396
tors. eta vs tors. theta energy: -52.294
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -638.385373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.385373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.498334 (E_RNA)
where:
Base-Base interactions energy: -464.955
where: short stacking energy: -176.594
Base-Backbone interact. energy: -0.001
local terms energy: -173.542952
where:
bonds (distance) C4'-P energy: -29.386
bonds (distance) P-C4' energy: -31.567
flat angles C4'-P-C4' energy: -34.659
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -53.740
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -627.050842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.050842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.233594 (E_RNA)
where:
Base-Base interactions energy: -455.978
where: short stacking energy: -177.825
Base-Backbone interact. energy: -0.565
local terms energy: -170.690597
where:
bonds (distance) C4'-P energy: -23.718
bonds (distance) P-C4' energy: -30.712
flat angles C4'-P-C4' energy: -34.907
flat angles P-C4'-P energy: -26.440
tors. eta vs tors. theta energy: -54.913
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -592.861616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.861616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.154142 (E_RNA)
where:
Base-Base interactions energy: -441.200
where: short stacking energy: -167.697
Base-Backbone interact. energy: -0.412
local terms energy: -151.542032
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -26.577
flat angles C4'-P-C4' energy: -32.317
flat angles P-C4'-P energy: -22.743
tors. eta vs tors. theta energy: -46.038
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -561.943762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.943762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.878009 (E_RNA)
where:
Base-Base interactions energy: -413.751
where: short stacking energy: -147.434
Base-Backbone interact. energy: -0.726
local terms energy: -148.400608
where:
bonds (distance) C4'-P energy: -27.084
bonds (distance) P-C4' energy: -27.864
flat angles C4'-P-C4' energy: -31.400
flat angles P-C4'-P energy: -22.215
tors. eta vs tors. theta energy: -39.837
Dist. restrs. and SS energy: 0.934 (S_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: 102
Temperature: 1.150000
Total energy: -562.402044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.402044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.866740 (E_RNA)
where:
Base-Base interactions energy: -419.023
where: short stacking energy: -152.375
Base-Backbone interact. energy: -1.058
local terms energy: -142.786014
where:
bonds (distance) C4'-P energy: -20.216
bonds (distance) P-C4' energy: -31.086
flat angles C4'-P-C4' energy: -28.834
flat angles P-C4'-P energy: -20.901
tors. eta vs tors. theta energy: -41.750
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -555.845967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.845967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.712228 (E_RNA)
where:
Base-Base interactions energy: -413.303
where: short stacking energy: -156.060
Base-Backbone interact. energy: 4.627
local terms energy: -148.036617
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -27.569
flat angles C4'-P-C4' energy: -32.096
flat angles P-C4'-P energy: -19.866
tors. eta vs tors. theta energy: -44.666
Dist. restrs. and SS energy: 0.866 (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: 3
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -527.615125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.615125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.955509 (E_RNA)
where:
Base-Base interactions energy: -384.669
where: short stacking energy: -143.065
Base-Backbone interact. energy: -0.665
local terms energy: -146.622289
where:
bonds (distance) C4'-P energy: -22.549
bonds (distance) P-C4' energy: -29.531
flat angles C4'-P-C4' energy: -34.491
flat angles P-C4'-P energy: -20.774
tors. eta vs tors. theta energy: -39.277
Dist. restrs. and SS energy: 4.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -499.923196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.923196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.491629 (E_RNA)
where:
Base-Base interactions energy: -375.011
where: short stacking energy: -141.822
Base-Backbone interact. energy: -0.225
local terms energy: -129.255491
where:
bonds (distance) C4'-P energy: -27.827
bonds (distance) P-C4' energy: -20.813
flat angles C4'-P-C4' energy: -28.431
flat angles P-C4'-P energy: -15.052
tors. eta vs tors. theta energy: -37.133
Dist. restrs. and SS energy: 4.568 (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: 10
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -427.219044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.219044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.769204 (E_RNA)
where:
Base-Base interactions energy: -327.006
where: short stacking energy: -123.472
Base-Backbone interact. energy: 1.368
local terms energy: -112.327443
where:
bonds (distance) C4'-P energy: -18.219
bonds (distance) P-C4' energy: -17.761
flat angles C4'-P-C4' energy: -26.034
flat angles P-C4'-P energy: -20.489
tors. eta vs tors. theta energy: -29.825
Dist. restrs. and SS energy: 9.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -639.663974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.663974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.798144 (E_RNA)
where:
Base-Base interactions energy: -464.528
where: short stacking energy: -177.544
Base-Backbone interact. energy: -0.001
local terms energy: -175.269409
where:
bonds (distance) C4'-P energy: -31.262
bonds (distance) P-C4' energy: -28.961
flat angles C4'-P-C4' energy: -34.358
flat angles P-C4'-P energy: -26.763
tors. eta vs tors. theta energy: -53.925
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -640.549676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.549676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.959285 (E_RNA)
where:
Base-Base interactions energy: -464.112
where: short stacking energy: -181.144
Base-Backbone interact. energy: -0.000
local terms energy: -176.846840
where:
bonds (distance) C4'-P energy: -29.805
bonds (distance) P-C4' energy: -31.124
flat angles C4'-P-C4' energy: -36.955
flat angles P-C4'-P energy: -26.810
tors. eta vs tors. theta energy: -52.153
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -634.874649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.874649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.987230 (E_RNA)
where:
Base-Base interactions energy: -466.596
where: short stacking energy: -177.243
Base-Backbone interact. energy: -0.002
local terms energy: -168.389623
where:
bonds (distance) C4'-P energy: -28.078
bonds (distance) P-C4' energy: -25.922
flat angles C4'-P-C4' energy: -36.900
flat angles P-C4'-P energy: -24.498
tors. eta vs tors. theta energy: -52.991
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -603.894320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.894320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.195321 (E_RNA)
where:
Base-Base interactions energy: -448.011
where: short stacking energy: -171.783
Base-Backbone interact. energy: -0.319
local terms energy: -155.865404
where:
bonds (distance) C4'-P energy: -29.280
bonds (distance) P-C4' energy: -27.629
flat angles C4'-P-C4' energy: -29.306
flat angles P-C4'-P energy: -21.741
tors. eta vs tors. theta energy: -47.909
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -566.899808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.899808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.877926 (E_RNA)
where:
Base-Base interactions energy: -421.582
where: short stacking energy: -155.125
Base-Backbone interact. energy: -0.600
local terms energy: -146.696188
where:
bonds (distance) C4'-P energy: -28.447
bonds (distance) P-C4' energy: -25.603
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -20.272
tors. eta vs tors. theta energy: -41.523
Dist. restrs. and SS energy: 1.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -556.972756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.972756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.596251 (E_RNA)
where:
Base-Base interactions energy: -432.160
where: short stacking energy: -163.048
Base-Backbone interact. energy: 1.057
local terms energy: -126.492919
where:
bonds (distance) C4'-P energy: -20.819
bonds (distance) P-C4' energy: -17.875
flat angles C4'-P-C4' energy: -26.650
flat angles P-C4'-P energy: -23.180
tors. eta vs tors. theta energy: -37.968
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -558.072381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.072381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.258952 (E_RNA)
where:
Base-Base interactions energy: -424.153
where: short stacking energy: -152.958
Base-Backbone interact. energy: -0.349
local terms energy: -133.756357
where:
bonds (distance) C4'-P energy: -22.967
bonds (distance) P-C4' energy: -22.339
flat angles C4'-P-C4' energy: -25.688
flat angles P-C4'-P energy: -20.381
tors. eta vs tors. theta energy: -42.381
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -537.909265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.909265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.958787 (E_RNA)
where:
Base-Base interactions energy: -414.742
where: short stacking energy: -153.688
Base-Backbone interact. energy: -0.500
local terms energy: -125.716529
where:
bonds (distance) C4'-P energy: -21.092
bonds (distance) P-C4' energy: -17.404
flat angles C4'-P-C4' energy: -26.281
flat angles P-C4'-P energy: -22.099
tors. eta vs tors. theta energy: -38.842
Dist. restrs. and SS energy: 3.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -526.035584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.035584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.259484 (E_RNA)
where:
Base-Base interactions energy: -390.453
where: short stacking energy: -144.753
Base-Backbone interact. energy: -0.404
local terms energy: -139.402440
where:
bonds (distance) C4'-P energy: -27.111
bonds (distance) P-C4' energy: -24.277
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -17.504
tors. eta vs tors. theta energy: -40.288
Dist. restrs. and SS energy: 4.224 (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: 10
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -427.996144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.996144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.142516 (E_RNA)
where:
Base-Base interactions energy: -321.538
where: short stacking energy: -116.034
Base-Backbone interact. energy: 2.458
local terms energy: -113.062920
where:
bonds (distance) C4'-P energy: -23.182
bonds (distance) P-C4' energy: -24.271
flat angles C4'-P-C4' energy: -20.174
flat angles P-C4'-P energy: -20.996
tors. eta vs tors. theta energy: -24.440
Dist. restrs. and SS energy: 4.146 (S_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: 104
Temperature: 0.900000
Total energy: -639.621836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.621836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.908924 (E_RNA)
where:
Base-Base interactions energy: -468.361
where: short stacking energy: -180.023
Base-Backbone interact. energy: -0.238
local terms energy: -171.309295
where:
bonds (distance) C4'-P energy: -29.098
bonds (distance) P-C4' energy: -25.640
flat angles C4'-P-C4' energy: -37.895
flat angles P-C4'-P energy: -24.867
tors. eta vs tors. theta energy: -53.810
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -627.258714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.258714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.401556 (E_RNA)
where:
Base-Base interactions energy: -466.852
where: short stacking energy: -179.383
Base-Backbone interact. energy: -0.001
local terms energy: -160.549036
where:
bonds (distance) C4'-P energy: -17.930
bonds (distance) P-C4' energy: -26.660
flat angles C4'-P-C4' energy: -36.193
flat angles P-C4'-P energy: -24.341
tors. eta vs tors. theta energy: -55.425
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -622.962400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.962400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.412508 (E_RNA)
where:
Base-Base interactions energy: -455.688
where: short stacking energy: -175.194
Base-Backbone interact. energy: -0.002
local terms energy: -167.722871
where:
bonds (distance) C4'-P energy: -33.390
bonds (distance) P-C4' energy: -22.381
flat angles C4'-P-C4' energy: -30.676
flat angles P-C4'-P energy: -29.978
tors. eta vs tors. theta energy: -51.297
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -597.676801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.676801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.484907 (E_RNA)
where:
Base-Base interactions energy: -443.181
where: short stacking energy: -165.008
Base-Backbone interact. energy: -0.436
local terms energy: -154.867900
where:
bonds (distance) C4'-P energy: -29.179
bonds (distance) P-C4' energy: -30.673
flat angles C4'-P-C4' energy: -23.551
flat angles P-C4'-P energy: -25.712
tors. eta vs tors. theta energy: -45.752
Dist. restrs. and SS energy: 0.808 (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: 1
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -555.310894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.310894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.630705 (E_RNA)
where:
Base-Base interactions energy: -403.546
where: short stacking energy: -144.758
Base-Backbone interact. energy: 1.652
local terms energy: -153.756297
where:
bonds (distance) C4'-P energy: -29.020
bonds (distance) P-C4' energy: -27.062
flat angles C4'-P-C4' energy: -33.184
flat angles P-C4'-P energy: -24.214
tors. eta vs tors. theta energy: -40.275
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -565.182799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.182799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.929210 (E_RNA)
where:
Base-Base interactions energy: -423.397
where: short stacking energy: -157.741
Base-Backbone interact. energy: 2.707
local terms energy: -145.239181
where:
bonds (distance) C4'-P energy: -17.050
bonds (distance) P-C4' energy: -34.693
flat angles C4'-P-C4' energy: -25.003
flat angles P-C4'-P energy: -25.915
tors. eta vs tors. theta energy: -42.577
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -557.740288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.740288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.357139 (E_RNA)
where:
Base-Base interactions energy: -433.104
where: short stacking energy: -167.180
Base-Backbone interact. energy: 3.323
local terms energy: -128.576382
where:
bonds (distance) C4'-P energy: -25.544
bonds (distance) P-C4' energy: -16.520
flat angles C4'-P-C4' energy: -26.823
flat angles P-C4'-P energy: -18.935
tors. eta vs tors. theta energy: -40.754
Dist. restrs. and SS energy: 0.617 (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: 3
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -523.829827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.829827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.541227 (E_RNA)
where:
Base-Base interactions energy: -386.084
where: short stacking energy: -140.915
Base-Backbone interact. energy: 1.308
local terms energy: -143.765184
where:
bonds (distance) C4'-P energy: -25.472
bonds (distance) P-C4' energy: -31.554
flat angles C4'-P-C4' energy: -24.467
flat angles P-C4'-P energy: -23.038
tors. eta vs tors. theta energy: -39.234
Dist. restrs. and SS energy: 4.711 (S_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: 104
Temperature: 1.300000
Total energy: -514.076885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.076885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.825546 (E_RNA)
where:
Base-Base interactions energy: -371.886
where: short stacking energy: -134.875
Base-Backbone interact. energy: -0.612
local terms energy: -145.327373
where:
bonds (distance) C4'-P energy: -27.453
bonds (distance) P-C4' energy: -28.370
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -18.698
tors. eta vs tors. theta energy: -40.864
Dist. restrs. and SS energy: 3.749 (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: 10
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -429.036006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.036006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.993406 (E_RNA)
where:
Base-Base interactions energy: -315.184
where: short stacking energy: -115.972
Base-Backbone interact. energy: -0.260
local terms energy: -119.069793
where:
bonds (distance) C4'-P energy: -23.698
bonds (distance) P-C4' energy: -31.321
flat angles C4'-P-C4' energy: -21.220
flat angles P-C4'-P energy: -16.325
tors. eta vs tors. theta energy: -26.505
Dist. restrs. and SS energy: 4.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -646.255081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.255081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.280558 (E_RNA)
where:
Base-Base interactions energy: -473.008
where: short stacking energy: -178.806
Base-Backbone interact. energy: -0.000
local terms energy: -173.271993
where:
bonds (distance) C4'-P energy: -30.487
bonds (distance) P-C4' energy: -29.913
flat angles C4'-P-C4' energy: -34.746
flat angles P-C4'-P energy: -24.075
tors. eta vs tors. theta energy: -54.051
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -638.289847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.289847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.332503 (E_RNA)
where:
Base-Base interactions energy: -463.365
where: short stacking energy: -171.743
Base-Backbone interact. energy: -0.002
local terms energy: -174.965872
where:
bonds (distance) C4'-P energy: -33.451
bonds (distance) P-C4' energy: -28.754
flat angles C4'-P-C4' energy: -30.817
flat angles P-C4'-P energy: -30.406
tors. eta vs tors. theta energy: -51.538
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -630.164022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.164022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.682381 (E_RNA)
where:
Base-Base interactions energy: -465.905
where: short stacking energy: -174.059
Base-Backbone interact. energy: -0.001
local terms energy: -164.776590
where:
bonds (distance) C4'-P energy: -21.055
bonds (distance) P-C4' energy: -31.506
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -26.973
tors. eta vs tors. theta energy: -54.820
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -594.056893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.056893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.720661 (E_RNA)
where:
Base-Base interactions energy: -446.607
where: short stacking energy: -170.950
Base-Backbone interact. energy: -0.427
local terms energy: -147.686625
where:
bonds (distance) C4'-P energy: -22.709
bonds (distance) P-C4' energy: -21.928
flat angles C4'-P-C4' energy: -29.295
flat angles P-C4'-P energy: -24.940
tors. eta vs tors. theta energy: -48.815
Dist. restrs. and SS energy: 0.664 (S_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: 105
Temperature: 1.100000
Total energy: -564.420572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.420572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.880234 (E_RNA)
where:
Base-Base interactions energy: -414.522
where: short stacking energy: -157.532
Base-Backbone interact. energy: -0.400
local terms energy: -152.957681
where:
bonds (distance) C4'-P energy: -22.708
bonds (distance) P-C4' energy: -26.628
flat angles C4'-P-C4' energy: -35.299
flat angles P-C4'-P energy: -23.835
tors. eta vs tors. theta energy: -44.487
Dist. restrs. and SS energy: 3.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -573.151282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.151282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.066035 (E_RNA)
where:
Base-Base interactions energy: -417.425
where: short stacking energy: -157.634
Base-Backbone interact. energy: 1.968
local terms energy: -159.608670
where:
bonds (distance) C4'-P energy: -29.110
bonds (distance) P-C4' energy: -30.604
flat angles C4'-P-C4' energy: -29.548
flat angles P-C4'-P energy: -25.377
tors. eta vs tors. theta energy: -44.969
Dist. restrs. and SS energy: 1.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -538.902083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.902083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.355929 (E_RNA)
where:
Base-Base interactions energy: -399.995
where: short stacking energy: -147.515
Base-Backbone interact. energy: 1.434
local terms energy: -146.794890
where:
bonds (distance) C4'-P energy: -22.975
bonds (distance) P-C4' energy: -24.381
flat angles C4'-P-C4' energy: -35.378
flat angles P-C4'-P energy: -24.553
tors. eta vs tors. theta energy: -39.508
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: 8, replica: 3
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -527.549324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.549324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.189822 (E_RNA)
where:
Base-Base interactions energy: -381.516
where: short stacking energy: -138.370
Base-Backbone interact. energy: -1.133
local terms energy: -147.540354
where:
bonds (distance) C4'-P energy: -29.389
bonds (distance) P-C4' energy: -22.153
flat angles C4'-P-C4' energy: -29.831
flat angles P-C4'-P energy: -22.952
tors. eta vs tors. theta energy: -43.215
Dist. restrs. and SS energy: 2.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -511.121853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.121853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.807438 (E_RNA)
where:
Base-Base interactions energy: -380.844
where: short stacking energy: -140.858
Base-Backbone interact. energy: 2.313
local terms energy: -133.277185
where:
bonds (distance) C4'-P energy: -15.843
bonds (distance) P-C4' energy: -28.594
flat angles C4'-P-C4' energy: -30.361
flat angles P-C4'-P energy: -19.378
tors. eta vs tors. theta energy: -39.100
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -426.835936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.835936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.267111 (E_RNA)
where:
Base-Base interactions energy: -328.887
where: short stacking energy: -122.194
Base-Backbone interact. energy: 0.250
local terms energy: -101.630426
where:
bonds (distance) C4'-P energy: -18.247
bonds (distance) P-C4' energy: -22.781
flat angles C4'-P-C4' energy: -21.233
flat angles P-C4'-P energy: -10.025
tors. eta vs tors. theta energy: -29.344
Dist. restrs. and SS energy: 3.431 (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: 2
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -642.025254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.025254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.247075 (E_RNA)
where:
Base-Base interactions energy: -469.463
where: short stacking energy: -179.058
Base-Backbone interact. energy: -0.002
local terms energy: -172.782023
where:
bonds (distance) C4'-P energy: -27.866
bonds (distance) P-C4' energy: -32.476
flat angles C4'-P-C4' energy: -34.356
flat angles P-C4'-P energy: -25.924
tors. eta vs tors. theta energy: -52.161
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -636.788515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.788515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.882243 (E_RNA)
where:
Base-Base interactions energy: -462.567
where: short stacking energy: -176.502
Base-Backbone interact. energy: -0.002
local terms energy: -174.312756
where:
bonds (distance) C4'-P energy: -32.797
bonds (distance) P-C4' energy: -30.666
flat angles C4'-P-C4' energy: -34.785
flat angles P-C4'-P energy: -23.940
tors. eta vs tors. theta energy: -52.125
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -634.624967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.624967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.739420 (E_RNA)
where:
Base-Base interactions energy: -459.526
where: short stacking energy: -179.035
Base-Backbone interact. energy: -0.004
local terms energy: -175.209720
where:
bonds (distance) C4'-P energy: -30.589
bonds (distance) P-C4' energy: -30.876
flat angles C4'-P-C4' energy: -34.521
flat angles P-C4'-P energy: -29.194
tors. eta vs tors. theta energy: -50.029
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -597.613939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.613939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.021428 (E_RNA)
where:
Base-Base interactions energy: -444.632
where: short stacking energy: -166.913
Base-Backbone interact. energy: -0.724
local terms energy: -152.665375
where:
bonds (distance) C4'-P energy: -27.641
bonds (distance) P-C4' energy: -32.787
flat angles C4'-P-C4' energy: -23.349
flat angles P-C4'-P energy: -21.104
tors. eta vs tors. theta energy: -47.785
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -586.966675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.966675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.339087 (E_RNA)
where:
Base-Base interactions energy: -432.503
where: short stacking energy: -156.583
Base-Backbone interact. energy: 0.073
local terms energy: -154.908465
where:
bonds (distance) C4'-P energy: -31.103
bonds (distance) P-C4' energy: -30.136
flat angles C4'-P-C4' energy: -28.723
flat angles P-C4'-P energy: -21.720
tors. eta vs tors. theta energy: -43.227
Dist. restrs. and SS energy: 0.372 (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: 1
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -553.402970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.402970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.586771 (E_RNA)
where:
Base-Base interactions energy: -407.662
where: short stacking energy: -152.654
Base-Backbone interact. energy: 0.375
local terms energy: -148.300366
where:
bonds (distance) C4'-P energy: -28.154
bonds (distance) P-C4' energy: -30.309
flat angles C4'-P-C4' energy: -27.340
flat angles P-C4'-P energy: -23.195
tors. eta vs tors. theta energy: -39.302
Dist. restrs. and SS energy: 2.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -538.222751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.222751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.162376 (E_RNA)
where:
Base-Base interactions energy: -407.239
where: short stacking energy: -151.802
Base-Backbone interact. energy: 1.902
local terms energy: -135.825377
where:
bonds (distance) C4'-P energy: -24.094
bonds (distance) P-C4' energy: -18.668
flat angles C4'-P-C4' energy: -30.380
flat angles P-C4'-P energy: -21.240
tors. eta vs tors. theta energy: -41.443
Dist. restrs. and SS energy: 2.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -541.970712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.970712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.035099 (E_RNA)
where:
Base-Base interactions energy: -406.358
where: short stacking energy: -150.505
Base-Backbone interact. energy: 6.042
local terms energy: -142.719118
where:
bonds (distance) C4'-P energy: -26.832
bonds (distance) P-C4' energy: -23.185
flat angles C4'-P-C4' energy: -29.435
flat angles P-C4'-P energy: -19.384
tors. eta vs tors. theta energy: -43.883
Dist. restrs. and SS energy: 1.064 (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: 9
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -489.880051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.880051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.946957 (E_RNA)
where:
Base-Base interactions energy: -364.701
where: short stacking energy: -132.303
Base-Backbone interact. energy: -0.169
local terms energy: -130.076924
where:
bonds (distance) C4'-P energy: -18.991
bonds (distance) P-C4' energy: -33.270
flat angles C4'-P-C4' energy: -31.077
flat angles P-C4'-P energy: -9.921
tors. eta vs tors. theta energy: -36.818
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: 10, replica: 10
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -420.898833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.898833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.980373 (E_RNA)
where:
Base-Base interactions energy: -320.845
where: short stacking energy: -108.998
Base-Backbone interact. energy: 9.811
local terms energy: -113.946260
where:
bonds (distance) C4'-P energy: -21.054
bonds (distance) P-C4' energy: -30.766
flat angles C4'-P-C4' energy: -19.838
flat angles P-C4'-P energy: -17.182
tors. eta vs tors. theta energy: -25.106
Dist. restrs. and SS energy: 4.082 (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: 2
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -645.039906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.039906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.157476 (E_RNA)
where:
Base-Base interactions energy: -465.124
where: short stacking energy: -177.839
Base-Backbone interact. energy: -0.000
local terms energy: -180.492444
where:
bonds (distance) C4'-P energy: -29.659
bonds (distance) P-C4' energy: -36.654
flat angles C4'-P-C4' energy: -35.215
flat angles P-C4'-P energy: -27.293
tors. eta vs tors. theta energy: -51.672
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -640.004070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.004070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.364414 (E_RNA)
where:
Base-Base interactions energy: -470.699
where: short stacking energy: -183.568
Base-Backbone interact. energy: -0.008
local terms energy: -169.656774
where:
bonds (distance) C4'-P energy: -30.265
bonds (distance) P-C4' energy: -27.617
flat angles C4'-P-C4' energy: -32.651
flat angles P-C4'-P energy: -26.264
tors. eta vs tors. theta energy: -52.860
Dist. restrs. and SS energy: 0.360 (S_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: 107
Temperature: 1.000000
Total energy: -626.195875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.195875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.593406 (E_RNA)
where:
Base-Base interactions energy: -455.723
where: short stacking energy: -171.063
Base-Backbone interact. energy: -0.000
local terms energy: -170.870303
where:
bonds (distance) C4'-P energy: -22.657
bonds (distance) P-C4' energy: -30.733
flat angles C4'-P-C4' energy: -36.864
flat angles P-C4'-P energy: -27.345
tors. eta vs tors. theta energy: -53.271
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -592.346174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.346174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.601633 (E_RNA)
where:
Base-Base interactions energy: -433.538
where: short stacking energy: -161.715
Base-Backbone interact. energy: -0.793
local terms energy: -158.269970
where:
bonds (distance) C4'-P energy: -36.201
bonds (distance) P-C4' energy: -31.357
flat angles C4'-P-C4' energy: -30.634
flat angles P-C4'-P energy: -19.503
tors. eta vs tors. theta energy: -40.574
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -592.128324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.128324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.965363 (E_RNA)
where:
Base-Base interactions energy: -440.525
where: short stacking energy: -164.563
Base-Backbone interact. energy: -0.390
local terms energy: -152.050063
where:
bonds (distance) C4'-P energy: -28.272
bonds (distance) P-C4' energy: -29.457
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -19.442
tors. eta vs tors. theta energy: -43.777
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -571.891755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.891755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.144919 (E_RNA)
where:
Base-Base interactions energy: -434.607
where: short stacking energy: -159.610
Base-Backbone interact. energy: 3.234
local terms energy: -140.772308
where:
bonds (distance) C4'-P energy: -19.353
bonds (distance) P-C4' energy: -22.251
flat angles C4'-P-C4' energy: -32.831
flat angles P-C4'-P energy: -23.417
tors. eta vs tors. theta energy: -42.919
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -539.602924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.602924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.706672 (E_RNA)
where:
Base-Base interactions energy: -394.315
where: short stacking energy: -138.225
Base-Backbone interact. energy: 2.551
local terms energy: -148.942344
where:
bonds (distance) C4'-P energy: -24.702
bonds (distance) P-C4' energy: -32.872
flat angles C4'-P-C4' energy: -26.843
flat angles P-C4'-P energy: -23.021
tors. eta vs tors. theta energy: -41.504
Dist. restrs. and SS energy: 1.104 (S_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: -560.285548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.285548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.064099 (E_RNA)
where:
Base-Base interactions energy: -438.043
where: short stacking energy: -160.837
Base-Backbone interact. energy: -0.884
local terms energy: -122.137263
where:
bonds (distance) C4'-P energy: -22.854
bonds (distance) P-C4' energy: -19.396
flat angles C4'-P-C4' energy: -26.149
flat angles P-C4'-P energy: -10.394
tors. eta vs tors. theta energy: -43.344
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -491.950497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.950497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.218651 (E_RNA)
where:
Base-Base interactions energy: -369.082
where: short stacking energy: -144.890
Base-Backbone interact. energy: -0.126
local terms energy: -130.010681
where:
bonds (distance) C4'-P energy: -18.502
bonds (distance) P-C4' energy: -23.205
flat angles C4'-P-C4' energy: -32.895
flat angles P-C4'-P energy: -21.125
tors. eta vs tors. theta energy: -34.284
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: 10, replica: 10
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -431.114424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.114424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.418603 (E_RNA)
where:
Base-Base interactions energy: -339.959
where: short stacking energy: -119.663
Base-Backbone interact. energy: 0.285
local terms energy: -100.177023
where:
bonds (distance) C4'-P energy: -22.595
bonds (distance) P-C4' energy: -20.302
flat angles C4'-P-C4' energy: -28.571
flat angles P-C4'-P energy: -5.252
tors. eta vs tors. theta energy: -23.458
Dist. restrs. and SS energy: 8.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -639.721789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.721789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.982714 (E_RNA)
where:
Base-Base interactions energy: -463.466
where: short stacking energy: -180.184
Base-Backbone interact. energy: -0.001
local terms energy: -176.515479
where:
bonds (distance) C4'-P energy: -32.334
bonds (distance) P-C4' energy: -34.089
flat angles C4'-P-C4' energy: -33.018
flat angles P-C4'-P energy: -26.415
tors. eta vs tors. theta energy: -50.660
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -637.531017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.531017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.576077 (E_RNA)
where:
Base-Base interactions energy: -469.123
where: short stacking energy: -177.408
Base-Backbone interact. energy: -0.199
local terms energy: -168.253840
where:
bonds (distance) C4'-P energy: -26.257
bonds (distance) P-C4' energy: -23.977
flat angles C4'-P-C4' energy: -35.118
flat angles P-C4'-P energy: -27.733
tors. eta vs tors. theta energy: -55.169
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -598.613265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.613265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.992648 (E_RNA)
where:
Base-Base interactions energy: -446.839
where: short stacking energy: -165.057
Base-Backbone interact. energy: 0.300
local terms energy: -152.453518
where:
bonds (distance) C4'-P energy: -27.184
bonds (distance) P-C4' energy: -23.313
flat angles C4'-P-C4' energy: -34.587
flat angles P-C4'-P energy: -24.225
tors. eta vs tors. theta energy: -43.146
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -617.212365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.212365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.634468 (E_RNA)
where:
Base-Base interactions energy: -459.629
where: short stacking energy: -179.408
Base-Backbone interact. energy: -0.281
local terms energy: -157.725187
where:
bonds (distance) C4'-P energy: -25.972
bonds (distance) P-C4' energy: -23.988
flat angles C4'-P-C4' energy: -33.883
flat angles P-C4'-P energy: -23.254
tors. eta vs tors. theta energy: -50.629
Dist. restrs. and SS energy: 0.422 (S_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: 108
Temperature: 1.100000
Total energy: -583.025020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.025020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.308057 (E_RNA)
where:
Base-Base interactions energy: -431.635
where: short stacking energy: -162.465
Base-Backbone interact. energy: -0.280
local terms energy: -154.392755
where:
bonds (distance) C4'-P energy: -24.989
bonds (distance) P-C4' energy: -26.960
flat angles C4'-P-C4' energy: -33.775
flat angles P-C4'-P energy: -23.448
tors. eta vs tors. theta energy: -45.221
Dist. restrs. and SS energy: 3.283 (S_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: 108
Temperature: 1.150000
Total energy: -556.373662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.373662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.508997 (E_RNA)
where:
Base-Base interactions energy: -410.770
where: short stacking energy: -144.037
Base-Backbone interact. energy: 2.489
local terms energy: -148.227807
where:
bonds (distance) C4'-P energy: -22.557
bonds (distance) P-C4' energy: -29.998
flat angles C4'-P-C4' energy: -31.188
flat angles P-C4'-P energy: -26.416
tors. eta vs tors. theta energy: -38.070
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -552.626588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.626588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.966519 (E_RNA)
where:
Base-Base interactions energy: -415.636
where: short stacking energy: -157.251
Base-Backbone interact. energy: 7.333
local terms energy: -144.662798
where:
bonds (distance) C4'-P energy: -24.807
bonds (distance) P-C4' energy: -19.641
flat angles C4'-P-C4' energy: -31.736
flat angles P-C4'-P energy: -24.973
tors. eta vs tors. theta energy: -43.506
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -553.372218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.372218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.868668 (E_RNA)
where:
Base-Base interactions energy: -412.819
where: short stacking energy: -150.081
Base-Backbone interact. energy: -0.407
local terms energy: -140.642966
where:
bonds (distance) C4'-P energy: -28.289
bonds (distance) P-C4' energy: -19.443
flat angles C4'-P-C4' energy: -31.813
flat angles P-C4'-P energy: -18.562
tors. eta vs tors. theta energy: -42.535
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -481.924798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.924798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.430786 (E_RNA)
where:
Base-Base interactions energy: -372.479
where: short stacking energy: -135.451
Base-Backbone interact. energy: -0.813
local terms energy: -110.139173
where:
bonds (distance) C4'-P energy: -13.286
bonds (distance) P-C4' energy: -22.347
flat angles C4'-P-C4' energy: -21.777
flat angles P-C4'-P energy: -19.982
tors. eta vs tors. theta energy: -32.748
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -441.478387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.478387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.089420 (E_RNA)
where:
Base-Base interactions energy: -347.347
where: short stacking energy: -128.345
Base-Backbone interact. energy: 0.840
local terms energy: -98.583188
where:
bonds (distance) C4'-P energy: -17.165
bonds (distance) P-C4' energy: -24.550
flat angles C4'-P-C4' energy: -19.758
flat angles P-C4'-P energy: -11.546
tors. eta vs tors. theta energy: -25.564
Dist. restrs. and SS energy: 3.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -636.526627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.526627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.216323 (E_RNA)
where:
Base-Base interactions energy: -464.624
where: short stacking energy: -185.182
Base-Backbone interact. energy: -0.001
local terms energy: -172.591368
where:
bonds (distance) C4'-P energy: -32.240
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -34.664
flat angles P-C4'-P energy: -25.375
tors. eta vs tors. theta energy: -52.504
Dist. restrs. and SS energy: 0.690 (S_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: 109
Temperature: 0.950000
Total energy: -602.643727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.643727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.278024 (E_RNA)
where:
Base-Base interactions energy: -444.167
where: short stacking energy: -165.957
Base-Backbone interact. energy: 0.054
local terms energy: -159.165490
where:
bonds (distance) C4'-P energy: -28.621
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -34.312
flat angles P-C4'-P energy: -22.504
tors. eta vs tors. theta energy: -44.174
Dist. restrs. and SS energy: 0.634 (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: 2
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -635.194551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.194551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.375635 (E_RNA)
where:
Base-Base interactions energy: -470.049
where: short stacking energy: -182.583
Base-Backbone interact. energy: -0.001
local terms energy: -165.325788
where:
bonds (distance) C4'-P energy: -26.585
bonds (distance) P-C4' energy: -24.413
flat angles C4'-P-C4' energy: -35.336
flat angles P-C4'-P energy: -27.182
tors. eta vs tors. theta energy: -51.811
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -614.685129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.685129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.057688 (E_RNA)
where:
Base-Base interactions energy: -452.438
where: short stacking energy: -172.824
Base-Backbone interact. energy: -0.015
local terms energy: -163.423640
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -25.368
flat angles C4'-P-C4' energy: -35.084
flat angles P-C4'-P energy: -22.686
tors. eta vs tors. theta energy: -52.573
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -584.383368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.383368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.520541 (E_RNA)
where:
Base-Base interactions energy: -440.057
where: short stacking energy: -168.706
Base-Backbone interact. energy: -0.480
local terms energy: -143.982764
where:
bonds (distance) C4'-P energy: -26.339
bonds (distance) P-C4' energy: -15.712
flat angles C4'-P-C4' energy: -32.101
flat angles P-C4'-P energy: -24.441
tors. eta vs tors. theta energy: -45.390
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -564.221263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.221263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.512839 (E_RNA)
where:
Base-Base interactions energy: -419.063
where: short stacking energy: -153.909
Base-Backbone interact. energy: 1.397
local terms energy: -147.847045
where:
bonds (distance) C4'-P energy: -25.251
bonds (distance) P-C4' energy: -28.430
flat angles C4'-P-C4' energy: -27.264
flat angles P-C4'-P energy: -25.034
tors. eta vs tors. theta energy: -41.868
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -560.786444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.786444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.328865 (E_RNA)
where:
Base-Base interactions energy: -418.395
where: short stacking energy: -156.761
Base-Backbone interact. energy: 0.490
local terms energy: -143.424031
where:
bonds (distance) C4'-P energy: -18.505
bonds (distance) P-C4' energy: -30.047
flat angles C4'-P-C4' energy: -30.458
flat angles P-C4'-P energy: -24.101
tors. eta vs tors. theta energy: -40.313
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -491.574747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.574747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.222988 (E_RNA)
where:
Base-Base interactions energy: -367.533
where: short stacking energy: -140.583
Base-Backbone interact. energy: -1.221
local terms energy: -125.468626
where:
bonds (distance) C4'-P energy: -21.985
bonds (distance) P-C4' energy: -19.138
flat angles C4'-P-C4' energy: -27.017
flat angles P-C4'-P energy: -21.780
tors. eta vs tors. theta energy: -35.549
Dist. restrs. and SS energy: 2.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -533.154134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.154134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.561856 (E_RNA)
where:
Base-Base interactions energy: -397.756
where: short stacking energy: -141.383
Base-Backbone interact. energy: -0.074
local terms energy: -135.731703
where:
bonds (distance) C4'-P energy: -17.986
bonds (distance) P-C4' energy: -24.472
flat angles C4'-P-C4' energy: -28.133
flat angles P-C4'-P energy: -20.730
tors. eta vs tors. theta energy: -44.411
Dist. restrs. and SS energy: 0.408 (S_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: 109
Temperature: 1.350000
Total energy: -436.836082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.836082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.644518 (E_RNA)
where:
Base-Base interactions energy: -350.013
where: short stacking energy: -125.712
Base-Backbone interact. energy: 2.196
local terms energy: -92.827931
where:
bonds (distance) C4'-P energy: -18.118
bonds (distance) P-C4' energy: -19.408
flat angles C4'-P-C4' energy: -23.013
flat angles P-C4'-P energy: -8.101
tors. eta vs tors. theta energy: -24.189
Dist. restrs. and SS energy: 3.808 (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: 8
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -640.510891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.510891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.694907 (E_RNA)
where:
Base-Base interactions energy: -471.004
where: short stacking energy: -181.850
Base-Backbone interact. energy: -0.001
local terms energy: -169.689677
where:
bonds (distance) C4'-P energy: -28.113
bonds (distance) P-C4' energy: -25.924
flat angles C4'-P-C4' energy: -36.459
flat angles P-C4'-P energy: -26.357
tors. eta vs tors. theta energy: -52.837
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -612.342073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.342073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.701589 (E_RNA)
where:
Base-Base interactions energy: -451.307
where: short stacking energy: -164.337
Base-Backbone interact. energy: 0.192
local terms energy: -161.585853
where:
bonds (distance) C4'-P energy: -31.229
bonds (distance) P-C4' energy: -32.996
flat angles C4'-P-C4' energy: -34.323
flat angles P-C4'-P energy: -20.959
tors. eta vs tors. theta energy: -42.079
Dist. restrs. and SS energy: 0.360 (S_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: 110
Temperature: 1.000000
Total energy: -632.087747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.087747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.387007 (E_RNA)
where:
Base-Base interactions energy: -475.320
where: short stacking energy: -180.411
Base-Backbone interact. energy: -0.005
local terms energy: -157.061478
where:
bonds (distance) C4'-P energy: -26.996
bonds (distance) P-C4' energy: -32.387
flat angles C4'-P-C4' energy: -30.210
flat angles P-C4'-P energy: -14.936
tors. eta vs tors. theta energy: -52.532
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -628.857026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.857026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.345351 (E_RNA)
where:
Base-Base interactions energy: -461.073
where: short stacking energy: -177.395
Base-Backbone interact. energy: -0.240
local terms energy: -168.032472
where:
bonds (distance) C4'-P energy: -26.358
bonds (distance) P-C4' energy: -32.825
flat angles C4'-P-C4' energy: -31.146
flat angles P-C4'-P energy: -24.925
tors. eta vs tors. theta energy: -52.779
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -568.849672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.849672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.556233 (E_RNA)
where:
Base-Base interactions energy: -420.872
where: short stacking energy: -148.911
Base-Backbone interact. energy: 1.759
local terms energy: -150.443105
where:
bonds (distance) C4'-P energy: -30.108
bonds (distance) P-C4' energy: -25.979
flat angles C4'-P-C4' energy: -30.686
flat angles P-C4'-P energy: -20.900
tors. eta vs tors. theta energy: -42.770
Dist. restrs. and SS energy: 0.707 (S_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: 110
Temperature: 1.150000
Total energy: -578.189431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.189431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.875870 (E_RNA)
where:
Base-Base interactions energy: -434.199
where: short stacking energy: -161.541
Base-Backbone interact. energy: -0.134
local terms energy: -144.543385
where:
bonds (distance) C4'-P energy: -26.850
bonds (distance) P-C4' energy: -26.775
flat angles C4'-P-C4' energy: -24.773
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -47.106
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -563.927999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.927999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.403485 (E_RNA)
where:
Base-Base interactions energy: -419.972
where: short stacking energy: -154.595
Base-Backbone interact. energy: 2.591
local terms energy: -147.022363
where:
bonds (distance) C4'-P energy: -19.792
bonds (distance) P-C4' energy: -27.237
flat angles C4'-P-C4' energy: -35.993
flat angles P-C4'-P energy: -20.860
tors. eta vs tors. theta energy: -43.141
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -491.424288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.424288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.938867 (E_RNA)
where:
Base-Base interactions energy: -362.775
where: short stacking energy: -142.253
Base-Backbone interact. energy: 0.861
local terms energy: -136.025401
where:
bonds (distance) C4'-P energy: -22.674
bonds (distance) P-C4' energy: -24.236
flat angles C4'-P-C4' energy: -29.245
flat angles P-C4'-P energy: -22.946
tors. eta vs tors. theta energy: -36.924
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: 110
Temperature: 1.300000
Total energy: -515.082166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.082166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.782317 (E_RNA)
where:
Base-Base interactions energy: -373.133
where: short stacking energy: -136.926
Base-Backbone interact. energy: -0.296
local terms energy: -143.353650
where:
bonds (distance) C4'-P energy: -28.644
bonds (distance) P-C4' energy: -23.743
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -16.182
tors. eta vs tors. theta energy: -42.732
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -451.046093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.046093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.925128 (E_RNA)
where:
Base-Base interactions energy: -348.126
where: short stacking energy: -125.040
Base-Backbone interact. energy: 2.547
local terms energy: -110.346233
where:
bonds (distance) C4'-P energy: -17.657
bonds (distance) P-C4' energy: -28.852
flat angles C4'-P-C4' energy: -24.296
flat angles P-C4'-P energy: -11.886
tors. eta vs tors. theta energy: -27.655
Dist. restrs. and SS energy: 4.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -642.488818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.488818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.646330 (E_RNA)
where:
Base-Base interactions energy: -473.841
where: short stacking energy: -182.709
Base-Backbone interact. energy: -0.292
local terms energy: -168.513553
where:
bonds (distance) C4'-P energy: -32.930
bonds (distance) P-C4' energy: -24.525
flat angles C4'-P-C4' energy: -33.769
flat angles P-C4'-P energy: -25.432
tors. eta vs tors. theta energy: -51.859
Dist. restrs. and SS energy: 0.158 (S_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: 111
Temperature: 0.950000
Total energy: -631.426024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.426024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.802361 (E_RNA)
where:
Base-Base interactions energy: -467.387
where: short stacking energy: -178.525
Base-Backbone interact. energy: -0.001
local terms energy: -164.414110
where:
bonds (distance) C4'-P energy: -24.196
bonds (distance) P-C4' energy: -28.722
flat angles C4'-P-C4' energy: -32.090
flat angles P-C4'-P energy: -28.820
tors. eta vs tors. theta energy: -50.586
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -596.918514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.918514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.307560 (E_RNA)
where:
Base-Base interactions energy: -449.080
where: short stacking energy: -166.428
Base-Backbone interact. energy: 2.256
local terms energy: -150.483472
where:
bonds (distance) C4'-P energy: -17.641
bonds (distance) P-C4' energy: -34.686
flat angles C4'-P-C4' energy: -34.806
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -42.183
Dist. restrs. and SS energy: 0.389 (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: 111
Temperature: 1.050000
Total energy: -622.588664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.588664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.827280 (E_RNA)
where:
Base-Base interactions energy: -455.691
where: short stacking energy: -173.235
Base-Backbone interact. energy: -0.001
local terms energy: -167.135950
where:
bonds (distance) C4'-P energy: -30.583
bonds (distance) P-C4' energy: -23.858
flat angles C4'-P-C4' energy: -35.197
flat angles P-C4'-P energy: -26.201
tors. eta vs tors. theta energy: -51.297
Dist. restrs. and SS energy: 0.239 (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: 3
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -560.061884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.061884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.654788 (E_RNA)
where:
Base-Base interactions energy: -404.978
where: short stacking energy: -147.807
Base-Backbone interact. energy: -0.539
local terms energy: -155.137281
where:
bonds (distance) C4'-P energy: -33.919
bonds (distance) P-C4' energy: -30.111
flat angles C4'-P-C4' energy: -26.060
flat angles P-C4'-P energy: -24.328
tors. eta vs tors. theta energy: -40.720
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -569.566844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.566844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.093051 (E_RNA)
where:
Base-Base interactions energy: -431.899
where: short stacking energy: -164.361
Base-Backbone interact. energy: 4.373
local terms energy: -142.566848
where:
bonds (distance) C4'-P energy: -22.287
bonds (distance) P-C4' energy: -28.438
flat angles C4'-P-C4' energy: -31.659
flat angles P-C4'-P energy: -18.853
tors. eta vs tors. theta energy: -41.330
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -573.767776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.767776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.085606 (E_RNA)
where:
Base-Base interactions energy: -434.430
where: short stacking energy: -162.771
Base-Backbone interact. energy: -0.006
local terms energy: -139.650273
where:
bonds (distance) C4'-P energy: -26.027
bonds (distance) P-C4' energy: -24.207
flat angles C4'-P-C4' energy: -30.055
flat angles P-C4'-P energy: -13.452
tors. eta vs tors. theta energy: -45.909
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -524.289675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.289675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.559194 (E_RNA)
where:
Base-Base interactions energy: -388.005
where: short stacking energy: -141.175
Base-Backbone interact. energy: 1.162
local terms energy: -138.716208
where:
bonds (distance) C4'-P energy: -17.757
bonds (distance) P-C4' energy: -28.305
flat angles C4'-P-C4' energy: -30.252
flat angles P-C4'-P energy: -19.801
tors. eta vs tors. theta energy: -42.601
Dist. restrs. and SS energy: 1.270 (S_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: 111
Temperature: 1.300000
Total energy: -497.940985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.940985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.089494 (E_RNA)
where:
Base-Base interactions energy: -369.630
where: short stacking energy: -139.034
Base-Backbone interact. energy: -1.293
local terms energy: -130.166177
where:
bonds (distance) C4'-P energy: -21.282
bonds (distance) P-C4' energy: -23.866
flat angles C4'-P-C4' energy: -25.636
flat angles P-C4'-P energy: -23.074
tors. eta vs tors. theta energy: -36.308
Dist. restrs. and SS energy: 3.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -434.697542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.697542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.494188 (E_RNA)
where:
Base-Base interactions energy: -330.061
where: short stacking energy: -114.925
Base-Backbone interact. energy: 0.998
local terms energy: -110.430656
where:
bonds (distance) C4'-P energy: -22.550
bonds (distance) P-C4' energy: -18.984
flat angles C4'-P-C4' energy: -20.460
flat angles P-C4'-P energy: -18.449
tors. eta vs tors. theta energy: -29.988
Dist. restrs. and SS energy: 4.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -646.876909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.876909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.006163 (E_RNA)
where:
Base-Base interactions energy: -467.994
where: short stacking energy: -175.295
Base-Backbone interact. energy: -0.174
local terms energy: -178.838583
where:
bonds (distance) C4'-P energy: -29.984
bonds (distance) P-C4' energy: -33.096
flat angles C4'-P-C4' energy: -36.363
flat angles P-C4'-P energy: -24.786
tors. eta vs tors. theta energy: -54.610
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -629.044243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.044243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.267967 (E_RNA)
where:
Base-Base interactions energy: -459.477
where: short stacking energy: -176.258
Base-Backbone interact. energy: -0.042
local terms energy: -169.749850
where:
bonds (distance) C4'-P energy: -30.111
bonds (distance) P-C4' energy: -28.239
flat angles C4'-P-C4' energy: -33.888
flat angles P-C4'-P energy: -25.432
tors. eta vs tors. theta energy: -52.081
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -630.379160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.379160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.420745 (E_RNA)
where:
Base-Base interactions energy: -465.544
where: short stacking energy: -177.854
Base-Backbone interact. energy: -0.001
local terms energy: -164.876138
where:
bonds (distance) C4'-P energy: -19.744
bonds (distance) P-C4' energy: -28.974
flat angles C4'-P-C4' energy: -34.331
flat angles P-C4'-P energy: -29.807
tors. eta vs tors. theta energy: -52.020
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -595.144960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.144960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.562107 (E_RNA)
where:
Base-Base interactions energy: -444.570
where: short stacking energy: -164.462
Base-Backbone interact. energy: 2.319
local terms energy: -153.311303
where:
bonds (distance) C4'-P energy: -26.732
bonds (distance) P-C4' energy: -28.853
flat angles C4'-P-C4' energy: -32.797
flat angles P-C4'-P energy: -21.754
tors. eta vs tors. theta energy: -43.176
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -574.335159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.335159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.288166 (E_RNA)
where:
Base-Base interactions energy: -427.046
where: short stacking energy: -160.802
Base-Backbone interact. energy: -0.726
local terms energy: -147.516354
where:
bonds (distance) C4'-P energy: -23.330
bonds (distance) P-C4' energy: -32.468
flat angles C4'-P-C4' energy: -27.685
flat angles P-C4'-P energy: -23.653
tors. eta vs tors. theta energy: -40.381
Dist. restrs. and SS energy: 0.953 (S_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: 112
Temperature: 1.150000
Total energy: -572.664843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.664843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.675022 (E_RNA)
where:
Base-Base interactions energy: -416.622
where: short stacking energy: -146.572
Base-Backbone interact. energy: -1.152
local terms energy: -156.900420
where:
bonds (distance) C4'-P energy: -28.299
bonds (distance) P-C4' energy: -25.430
flat angles C4'-P-C4' energy: -33.577
flat angles P-C4'-P energy: -27.447
tors. eta vs tors. theta energy: -42.147
Dist. restrs. and SS energy: 2.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -579.736389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.736389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.235307 (E_RNA)
where:
Base-Base interactions energy: -436.037
where: short stacking energy: -164.991
Base-Backbone interact. energy: -0.060
local terms energy: -144.138507
where:
bonds (distance) C4'-P energy: -27.826
bonds (distance) P-C4' energy: -24.241
flat angles C4'-P-C4' energy: -28.046
flat angles P-C4'-P energy: -18.267
tors. eta vs tors. theta energy: -45.758
Dist. restrs. and SS energy: 0.499 (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: 1
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -547.344602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.344602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.634505 (E_RNA)
where:
Base-Base interactions energy: -400.585
where: short stacking energy: -150.263
Base-Backbone interact. energy: -1.071
local terms energy: -146.978769
where:
bonds (distance) C4'-P energy: -26.108
bonds (distance) P-C4' energy: -26.716
flat angles C4'-P-C4' energy: -28.227
flat angles P-C4'-P energy: -23.453
tors. eta vs tors. theta energy: -42.475
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -495.852361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.852361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.999127 (E_RNA)
where:
Base-Base interactions energy: -371.090
where: short stacking energy: -130.009
Base-Backbone interact. energy: 1.054
local terms energy: -127.963137
where:
bonds (distance) C4'-P energy: -20.544
bonds (distance) P-C4' energy: -19.835
flat angles C4'-P-C4' energy: -32.755
flat angles P-C4'-P energy: -16.228
tors. eta vs tors. theta energy: -38.602
Dist. restrs. and SS energy: 2.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -461.697232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.697232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.549342 (E_RNA)
where:
Base-Base interactions energy: -365.386
where: short stacking energy: -124.549
Base-Backbone interact. energy: 8.843
local terms energy: -107.005669
where:
bonds (distance) C4'-P energy: -20.250
bonds (distance) P-C4' energy: -20.764
flat angles C4'-P-C4' energy: -20.814
flat angles P-C4'-P energy: -17.533
tors. eta vs tors. theta energy: -27.645
Dist. restrs. and SS energy: 1.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -644.117430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.117430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.417863 (E_RNA)
where:
Base-Base interactions energy: -478.328
where: short stacking energy: -181.688
Base-Backbone interact. energy: -0.003
local terms energy: -166.087145
where:
bonds (distance) C4'-P energy: -32.281
bonds (distance) P-C4' energy: -27.639
flat angles C4'-P-C4' energy: -29.595
flat angles P-C4'-P energy: -23.975
tors. eta vs tors. theta energy: -52.596
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -637.669334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.669334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.032489 (E_RNA)
where:
Base-Base interactions energy: -462.755
where: short stacking energy: -182.649
Base-Backbone interact. energy: -0.000
local terms energy: -175.276929
where:
bonds (distance) C4'-P energy: -30.128
bonds (distance) P-C4' energy: -32.983
flat angles C4'-P-C4' energy: -34.876
flat angles P-C4'-P energy: -26.242
tors. eta vs tors. theta energy: -51.049
Dist. restrs. and SS energy: 0.363 (S_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: 113
Temperature: 1.000000
Total energy: -621.365755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.365755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.510142 (E_RNA)
where:
Base-Base interactions energy: -460.562
where: short stacking energy: -172.490
Base-Backbone interact. energy: -0.282
local terms energy: -160.666179
where:
bonds (distance) C4'-P energy: -24.805
bonds (distance) P-C4' energy: -24.482
flat angles C4'-P-C4' energy: -34.544
flat angles P-C4'-P energy: -26.312
tors. eta vs tors. theta energy: -50.524
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -585.402714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.402714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.897997 (E_RNA)
where:
Base-Base interactions energy: -446.254
where: short stacking energy: -169.410
Base-Backbone interact. energy: -0.908
local terms energy: -138.736618
where:
bonds (distance) C4'-P energy: -18.661
bonds (distance) P-C4' energy: -15.550
flat angles C4'-P-C4' energy: -37.053
flat angles P-C4'-P energy: -25.325
tors. eta vs tors. theta energy: -42.148
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -584.723713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.723713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.413235 (E_RNA)
where:
Base-Base interactions energy: -421.990
where: short stacking energy: -155.274
Base-Backbone interact. energy: -0.683
local terms energy: -162.740180
where:
bonds (distance) C4'-P energy: -32.849
bonds (distance) P-C4' energy: -30.718
flat angles C4'-P-C4' energy: -30.953
flat angles P-C4'-P energy: -25.320
tors. eta vs tors. theta energy: -42.900
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -571.372576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.372576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.928725 (E_RNA)
where:
Base-Base interactions energy: -422.199
where: short stacking energy: -155.572
Base-Backbone interact. energy: -0.411
local terms energy: -150.319532
where:
bonds (distance) C4'-P energy: -30.051
bonds (distance) P-C4' energy: -25.832
flat angles C4'-P-C4' energy: -29.154
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -43.470
Dist. restrs. and SS energy: 1.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -550.858844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.858844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.844335 (E_RNA)
where:
Base-Base interactions energy: -415.798
where: short stacking energy: -152.125
Base-Backbone interact. energy: -0.125
local terms energy: -136.921446
where:
bonds (distance) C4'-P energy: -21.269
bonds (distance) P-C4' energy: -21.985
flat angles C4'-P-C4' energy: -30.794
flat angles P-C4'-P energy: -23.255
tors. eta vs tors. theta energy: -39.618
Dist. restrs. and SS energy: 1.985 (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: 1
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -540.087062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.087062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.657494 (E_RNA)
where:
Base-Base interactions energy: -392.107
where: short stacking energy: -149.768
Base-Backbone interact. energy: -1.373
local terms energy: -150.177670
where:
bonds (distance) C4'-P energy: -26.365
bonds (distance) P-C4' energy: -24.967
flat angles C4'-P-C4' energy: -31.857
flat angles P-C4'-P energy: -23.491
tors. eta vs tors. theta energy: -43.498
Dist. restrs. and SS energy: 3.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -523.839979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.839979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.013866 (E_RNA)
where:
Base-Base interactions energy: -381.392
where: short stacking energy: -138.454
Base-Backbone interact. energy: -0.082
local terms energy: -143.539993
where:
bonds (distance) C4'-P energy: -23.760
bonds (distance) P-C4' energy: -28.650
flat angles C4'-P-C4' energy: -27.695
flat angles P-C4'-P energy: -21.359
tors. eta vs tors. theta energy: -42.076
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -455.428421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.428421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.574711 (E_RNA)
where:
Base-Base interactions energy: -346.577
where: short stacking energy: -120.932
Base-Backbone interact. energy: 2.306
local terms energy: -117.832994
where:
bonds (distance) C4'-P energy: -26.873
bonds (distance) P-C4' energy: -19.373
flat angles C4'-P-C4' energy: -27.100
flat angles P-C4'-P energy: -15.234
tors. eta vs tors. theta energy: -29.253
Dist. restrs. and SS energy: 6.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -642.769304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.769304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.871724 (E_RNA)
where:
Base-Base interactions energy: -471.744
where: short stacking energy: -178.851
Base-Backbone interact. energy: -0.004
local terms energy: -171.123779
where:
bonds (distance) C4'-P energy: -31.585
bonds (distance) P-C4' energy: -30.306
flat angles C4'-P-C4' energy: -32.237
flat angles P-C4'-P energy: -26.281
tors. eta vs tors. theta energy: -50.715
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -631.853279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.853279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.174950 (E_RNA)
where:
Base-Base interactions energy: -460.590
where: short stacking energy: -177.440
Base-Backbone interact. energy: -0.001
local terms energy: -171.584117
where:
bonds (distance) C4'-P energy: -31.107
bonds (distance) P-C4' energy: -24.320
flat angles C4'-P-C4' energy: -34.203
flat angles P-C4'-P energy: -27.900
tors. eta vs tors. theta energy: -54.055
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -611.572770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.572770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.885144 (E_RNA)
where:
Base-Base interactions energy: -445.016
where: short stacking energy: -162.609
Base-Backbone interact. energy: -0.648
local terms energy: -166.221052
where:
bonds (distance) C4'-P energy: -27.645
bonds (distance) P-C4' energy: -31.175
flat angles C4'-P-C4' energy: -36.229
flat angles P-C4'-P energy: -28.228
tors. eta vs tors. theta energy: -42.944
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -623.202252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.202252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.427132 (E_RNA)
where:
Base-Base interactions energy: -456.517
where: short stacking energy: -174.086
Base-Backbone interact. energy: -0.013
local terms energy: -166.897411
where:
bonds (distance) C4'-P energy: -23.336
bonds (distance) P-C4' energy: -32.139
flat angles C4'-P-C4' energy: -33.470
flat angles P-C4'-P energy: -26.683
tors. eta vs tors. theta energy: -51.268
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -582.881676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.881676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.258439 (E_RNA)
where:
Base-Base interactions energy: -432.092
where: short stacking energy: -157.475
Base-Backbone interact. energy: -0.399
local terms energy: -150.767053
where:
bonds (distance) C4'-P energy: -26.438
bonds (distance) P-C4' energy: -28.496
flat angles C4'-P-C4' energy: -30.770
flat angles P-C4'-P energy: -24.387
tors. eta vs tors. theta energy: -40.676
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -572.760307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.760307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.016190 (E_RNA)
where:
Base-Base interactions energy: -441.571
where: short stacking energy: -160.313
Base-Backbone interact. energy: 0.473
local terms energy: -131.918110
where:
bonds (distance) C4'-P energy: -12.919
bonds (distance) P-C4' energy: -26.714
flat angles C4'-P-C4' energy: -28.728
flat angles P-C4'-P energy: -19.936
tors. eta vs tors. theta energy: -43.622
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -547.420856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.420856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.241627 (E_RNA)
where:
Base-Base interactions energy: -412.328
where: short stacking energy: -149.024
Base-Backbone interact. energy: 0.284
local terms energy: -136.196974
where:
bonds (distance) C4'-P energy: -26.877
bonds (distance) P-C4' energy: -15.817
flat angles C4'-P-C4' energy: -34.086
flat angles P-C4'-P energy: -19.770
tors. eta vs tors. theta energy: -39.647
Dist. restrs. and SS energy: 0.821 (S_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: 114
Temperature: 1.250000
Total energy: -548.756444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.756444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.671216 (E_RNA)
where:
Base-Base interactions energy: -405.279
where: short stacking energy: -147.574
Base-Backbone interact. energy: 0.808
local terms energy: -145.199917
where:
bonds (distance) C4'-P energy: -25.619
bonds (distance) P-C4' energy: -24.043
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -20.611
tors. eta vs tors. theta energy: -42.970
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -510.861526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.861526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.237346 (E_RNA)
where:
Base-Base interactions energy: -387.213
where: short stacking energy: -141.156
Base-Backbone interact. energy: -0.099
local terms energy: -123.925083
where:
bonds (distance) C4'-P energy: -20.499
bonds (distance) P-C4' energy: -21.216
flat angles C4'-P-C4' energy: -31.025
flat angles P-C4'-P energy: -15.150
tors. eta vs tors. theta energy: -36.036
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -446.399057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.399057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.864493 (E_RNA)
where:
Base-Base interactions energy: -335.456
where: short stacking energy: -122.874
Base-Backbone interact. energy: 0.157
local terms energy: -114.968586
where:
bonds (distance) C4'-P energy: -21.838
bonds (distance) P-C4' energy: -22.660
flat angles C4'-P-C4' energy: -24.106
flat angles P-C4'-P energy: -17.104
tors. eta vs tors. theta energy: -29.261
Dist. restrs. and SS energy: 3.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -638.678871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.678871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.910515 (E_RNA)
where:
Base-Base interactions energy: -468.195
where: short stacking energy: -179.532
Base-Backbone interact. energy: -0.000
local terms energy: -170.715416
where:
bonds (distance) C4'-P energy: -18.579
bonds (distance) P-C4' energy: -34.630
flat angles C4'-P-C4' energy: -35.708
flat angles P-C4'-P energy: -27.972
tors. eta vs tors. theta energy: -53.826
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -639.102003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.102003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.271595 (E_RNA)
where:
Base-Base interactions energy: -467.393
where: short stacking energy: -177.014
Base-Backbone interact. energy: -0.008
local terms energy: -171.871011
where:
bonds (distance) C4'-P energy: -28.996
bonds (distance) P-C4' energy: -32.819
flat angles C4'-P-C4' energy: -33.954
flat angles P-C4'-P energy: -22.538
tors. eta vs tors. theta energy: -53.563
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -593.866740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.866740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.419171 (E_RNA)
where:
Base-Base interactions energy: -434.560
where: short stacking energy: -164.465
Base-Backbone interact. energy: 1.356
local terms energy: -161.215141
where:
bonds (distance) C4'-P energy: -33.000
bonds (distance) P-C4' energy: -30.104
flat angles C4'-P-C4' energy: -35.022
flat angles P-C4'-P energy: -21.558
tors. eta vs tors. theta energy: -41.532
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -579.020531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.020531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.818229 (E_RNA)
where:
Base-Base interactions energy: -429.425
where: short stacking energy: -156.371
Base-Backbone interact. energy: -0.441
local terms energy: -149.952700
where:
bonds (distance) C4'-P energy: -24.778
bonds (distance) P-C4' energy: -30.374
flat angles C4'-P-C4' energy: -31.558
flat angles P-C4'-P energy: -22.475
tors. eta vs tors. theta energy: -40.769
Dist. restrs. and SS energy: 0.798 (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: 4
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -615.708596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.708596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.062105 (E_RNA)
where:
Base-Base interactions energy: -455.602
where: short stacking energy: -173.988
Base-Backbone interact. energy: -0.004
local terms energy: -160.456930
where:
bonds (distance) C4'-P energy: -29.281
bonds (distance) P-C4' energy: -27.045
flat angles C4'-P-C4' energy: -31.066
flat angles P-C4'-P energy: -21.365
tors. eta vs tors. theta energy: -51.700
Dist. restrs. and SS energy: 0.354 (S_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: 115
Temperature: 1.150000
Total energy: -577.836876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.836876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.103195 (E_RNA)
where:
Base-Base interactions energy: -431.262
where: short stacking energy: -160.308
Base-Backbone interact. energy: -0.009
local terms energy: -146.832192
where:
bonds (distance) C4'-P energy: -26.292
bonds (distance) P-C4' energy: -29.687
flat angles C4'-P-C4' energy: -28.554
flat angles P-C4'-P energy: -15.804
tors. eta vs tors. theta energy: -46.494
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -542.397115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.397115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.124884 (E_RNA)
where:
Base-Base interactions energy: -393.025
where: short stacking energy: -143.037
Base-Backbone interact. energy: -0.348
local terms energy: -149.752172
where:
bonds (distance) C4'-P energy: -22.945
bonds (distance) P-C4' energy: -30.839
flat angles C4'-P-C4' energy: -29.330
flat angles P-C4'-P energy: -23.458
tors. eta vs tors. theta energy: -43.182
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -537.320813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.320813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.100249 (E_RNA)
where:
Base-Base interactions energy: -403.162
where: short stacking energy: -145.914
Base-Backbone interact. energy: 0.298
local terms energy: -135.236414
where:
bonds (distance) C4'-P energy: -15.311
bonds (distance) P-C4' energy: -28.133
flat angles C4'-P-C4' energy: -28.822
flat angles P-C4'-P energy: -21.229
tors. eta vs tors. theta energy: -41.741
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -540.476409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.476409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.988174 (E_RNA)
where:
Base-Base interactions energy: -401.432
where: short stacking energy: -148.787
Base-Backbone interact. energy: 0.129
local terms energy: -140.685409
where:
bonds (distance) C4'-P energy: -17.377
bonds (distance) P-C4' energy: -25.688
flat angles C4'-P-C4' energy: -31.915
flat angles P-C4'-P energy: -21.484
tors. eta vs tors. theta energy: -44.222
Dist. restrs. and SS energy: 1.512 (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: 10
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -439.553254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.553254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.549910 (E_RNA)
where:
Base-Base interactions energy: -328.269
where: short stacking energy: -112.017
Base-Backbone interact. energy: 0.501
local terms energy: -116.782198
where:
bonds (distance) C4'-P energy: -26.381
bonds (distance) P-C4' energy: -26.621
flat angles C4'-P-C4' energy: -28.665
flat angles P-C4'-P energy: -8.781
tors. eta vs tors. theta energy: -26.334
Dist. restrs. and SS energy: 4.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -644.170117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.170117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.332339 (E_RNA)
where:
Base-Base interactions energy: -467.975
where: short stacking energy: -181.965
Base-Backbone interact. energy: -0.149
local terms energy: -176.208541
where:
bonds (distance) C4'-P energy: -28.033
bonds (distance) P-C4' energy: -29.849
flat angles C4'-P-C4' energy: -35.808
flat angles P-C4'-P energy: -28.078
tors. eta vs tors. theta energy: -54.441
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -635.426391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.426391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.611110 (E_RNA)
where:
Base-Base interactions energy: -464.489
where: short stacking energy: -174.096
Base-Backbone interact. energy: -0.000
local terms energy: -171.122154
where:
bonds (distance) C4'-P energy: -25.315
bonds (distance) P-C4' energy: -31.704
flat angles C4'-P-C4' energy: -33.487
flat angles P-C4'-P energy: -26.348
tors. eta vs tors. theta energy: -54.269
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -590.519889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.519889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.991318 (E_RNA)
where:
Base-Base interactions energy: -441.059
where: short stacking energy: -158.490
Base-Backbone interact. energy: -0.648
local terms energy: -149.283831
where:
bonds (distance) C4'-P energy: -25.980
bonds (distance) P-C4' energy: -27.377
flat angles C4'-P-C4' energy: -29.124
flat angles P-C4'-P energy: -22.499
tors. eta vs tors. theta energy: -44.303
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -573.756797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.756797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.927127 (E_RNA)
where:
Base-Base interactions energy: -430.668
where: short stacking energy: -161.798
Base-Backbone interact. energy: 0.075
local terms energy: -144.334840
where:
bonds (distance) C4'-P energy: -23.057
bonds (distance) P-C4' energy: -23.367
flat angles C4'-P-C4' energy: -32.017
flat angles P-C4'-P energy: -23.034
tors. eta vs tors. theta energy: -42.860
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -623.619677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.619677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.837449 (E_RNA)
where:
Base-Base interactions energy: -453.080
where: short stacking energy: -170.808
Base-Backbone interact. energy: -0.164
local terms energy: -170.593681
where:
bonds (distance) C4'-P energy: -34.261
bonds (distance) P-C4' energy: -27.601
flat angles C4'-P-C4' energy: -35.047
flat angles P-C4'-P energy: -21.428
tors. eta vs tors. theta energy: -52.256
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -597.156371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.156371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.543279 (E_RNA)
where:
Base-Base interactions energy: -447.300
where: short stacking energy: -171.171
Base-Backbone interact. energy: -0.003
local terms energy: -150.240535
where:
bonds (distance) C4'-P energy: -20.929
bonds (distance) P-C4' energy: -27.842
flat angles C4'-P-C4' energy: -29.459
flat angles P-C4'-P energy: -20.645
tors. eta vs tors. theta energy: -51.366
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -545.666718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.666718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.148287 (E_RNA)
where:
Base-Base interactions energy: -409.440
where: short stacking energy: -148.875
Base-Backbone interact. energy: -0.395
local terms energy: -136.313794
where:
bonds (distance) C4'-P energy: -24.568
bonds (distance) P-C4' energy: -20.417
flat angles C4'-P-C4' energy: -33.167
flat angles P-C4'-P energy: -21.870
tors. eta vs tors. theta energy: -36.292
Dist. restrs. and SS energy: 0.482 (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: 1
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -538.479829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.479829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.354123 (E_RNA)
where:
Base-Base interactions energy: -404.759
where: short stacking energy: -151.582
Base-Backbone interact. energy: 1.407
local terms energy: -140.001234
where:
bonds (distance) C4'-P energy: -24.436
bonds (distance) P-C4' energy: -19.737
flat angles C4'-P-C4' energy: -30.427
flat angles P-C4'-P energy: -22.193
tors. eta vs tors. theta energy: -43.209
Dist. restrs. and SS energy: 4.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -510.533259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.533259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.021499 (E_RNA)
where:
Base-Base interactions energy: -372.685
where: short stacking energy: -128.825
Base-Backbone interact. energy: -0.268
local terms energy: -141.068333
where:
bonds (distance) C4'-P energy: -20.061
bonds (distance) P-C4' energy: -28.481
flat angles C4'-P-C4' energy: -30.622
flat angles P-C4'-P energy: -21.290
tors. eta vs tors. theta energy: -40.615
Dist. restrs. and SS energy: 3.488 (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: 10
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -436.011749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.011749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.432466 (E_RNA)
where:
Base-Base interactions energy: -332.371
where: short stacking energy: -122.120
Base-Backbone interact. energy: 2.280
local terms energy: -113.340653
where:
bonds (distance) C4'-P energy: -22.913
bonds (distance) P-C4' energy: -26.420
flat angles C4'-P-C4' energy: -25.747
flat angles P-C4'-P energy: -13.216
tors. eta vs tors. theta energy: -25.045
Dist. restrs. and SS energy: 7.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -645.470585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.470585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.525448 (E_RNA)
where:
Base-Base interactions energy: -472.141
where: short stacking energy: -177.374
Base-Backbone interact. energy: -0.001
local terms energy: -173.384068
where:
bonds (distance) C4'-P energy: -29.264
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -35.846
flat angles P-C4'-P energy: -25.608
tors. eta vs tors. theta energy: -54.037
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -592.438914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.438914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.740951 (E_RNA)
where:
Base-Base interactions energy: -442.710
where: short stacking energy: -161.618
Base-Backbone interact. energy: 1.889
local terms energy: -151.920838
where:
bonds (distance) C4'-P energy: -20.905
bonds (distance) P-C4' energy: -32.019
flat angles C4'-P-C4' energy: -33.369
flat angles P-C4'-P energy: -23.051
tors. eta vs tors. theta energy: -42.577
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -629.983342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.983342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.207244 (E_RNA)
where:
Base-Base interactions energy: -462.186
where: short stacking energy: -177.007
Base-Backbone interact. energy: -0.003
local terms energy: -168.018605
where:
bonds (distance) C4'-P energy: -26.789
bonds (distance) P-C4' energy: -29.411
flat angles C4'-P-C4' energy: -33.886
flat angles P-C4'-P energy: -24.798
tors. eta vs tors. theta energy: -53.135
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -590.729317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.729317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.265429 (E_RNA)
where:
Base-Base interactions energy: -441.418
where: short stacking energy: -163.277
Base-Backbone interact. energy: -0.481
local terms energy: -149.621441
where:
bonds (distance) C4'-P energy: -24.633
bonds (distance) P-C4' energy: -25.446
flat angles C4'-P-C4' energy: -32.440
flat angles P-C4'-P energy: -22.626
tors. eta vs tors. theta energy: -44.475
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -609.943073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.943073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.681132 (E_RNA)
where:
Base-Base interactions energy: -453.461
where: short stacking energy: -174.698
Base-Backbone interact. energy: 1.389
local terms energy: -158.608472
where:
bonds (distance) C4'-P energy: -20.085
bonds (distance) P-C4' energy: -26.486
flat angles C4'-P-C4' energy: -31.364
flat angles P-C4'-P energy: -26.347
tors. eta vs tors. theta energy: -54.326
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -562.783828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.783828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.129143 (E_RNA)
where:
Base-Base interactions energy: -420.728
where: short stacking energy: -149.882
Base-Backbone interact. energy: 0.510
local terms energy: -142.911744
where:
bonds (distance) C4'-P energy: -20.548
bonds (distance) P-C4' energy: -24.381
flat angles C4'-P-C4' energy: -31.142
flat angles P-C4'-P energy: -24.096
tors. eta vs tors. theta energy: -42.745
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -588.751028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.751028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.449739 (E_RNA)
where:
Base-Base interactions energy: -429.704
where: short stacking energy: -160.052
Base-Backbone interact. energy: -0.838
local terms energy: -158.907358
where:
bonds (distance) C4'-P energy: -19.475
bonds (distance) P-C4' energy: -32.675
flat angles C4'-P-C4' energy: -29.191
flat angles P-C4'-P energy: -27.239
tors. eta vs tors. theta energy: -50.328
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -536.549305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.549305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.357583 (E_RNA)
where:
Base-Base interactions energy: -402.535
where: short stacking energy: -139.729
Base-Backbone interact. energy: 0.350
local terms energy: -136.172835
where:
bonds (distance) C4'-P energy: -24.920
bonds (distance) P-C4' energy: -22.611
flat angles C4'-P-C4' energy: -25.904
flat angles P-C4'-P energy: -18.125
tors. eta vs tors. theta energy: -44.613
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -521.629611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.629611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.109316 (E_RNA)
where:
Base-Base interactions energy: -396.874
where: short stacking energy: -145.571
Base-Backbone interact. energy: -0.427
local terms energy: -130.808124
where:
bonds (distance) C4'-P energy: -19.762
bonds (distance) P-C4' energy: -29.801
flat angles C4'-P-C4' energy: -28.589
flat angles P-C4'-P energy: -12.821
tors. eta vs tors. theta energy: -39.835
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: 10, replica: 10
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -435.844787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.844787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.630880 (E_RNA)
where:
Base-Base interactions energy: -325.059
where: short stacking energy: -120.821
Base-Backbone interact. energy: -0.164
local terms energy: -114.407228
where:
bonds (distance) C4'-P energy: -19.545
bonds (distance) P-C4' energy: -27.242
flat angles C4'-P-C4' energy: -21.872
flat angles P-C4'-P energy: -19.397
tors. eta vs tors. theta energy: -26.351
Dist. restrs. and SS energy: 3.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -650.333019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.333019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.687843 (E_RNA)
where:
Base-Base interactions energy: -477.264
where: short stacking energy: -184.025
Base-Backbone interact. energy: -0.961
local terms energy: -172.463014
where:
bonds (distance) C4'-P energy: -30.319
bonds (distance) P-C4' energy: -26.945
flat angles C4'-P-C4' energy: -34.932
flat angles P-C4'-P energy: -25.935
tors. eta vs tors. theta energy: -54.332
Dist. restrs. and SS energy: 0.355 (S_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: 118
Temperature: 0.950000
Total energy: -597.842511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.842511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.403440 (E_RNA)
where:
Base-Base interactions energy: -434.657
where: short stacking energy: -160.278
Base-Backbone interact. energy: 1.164
local terms energy: -164.910337
where:
bonds (distance) C4'-P energy: -26.384
bonds (distance) P-C4' energy: -35.105
flat angles C4'-P-C4' energy: -32.885
flat angles P-C4'-P energy: -26.916
tors. eta vs tors. theta energy: -43.620
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -629.319901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.319901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.489454 (E_RNA)
where:
Base-Base interactions energy: -454.484
where: short stacking energy: -175.531
Base-Backbone interact. energy: -0.042
local terms energy: -174.963927
where:
bonds (distance) C4'-P energy: -33.811
bonds (distance) P-C4' energy: -32.733
flat angles C4'-P-C4' energy: -33.127
flat angles P-C4'-P energy: -22.737
tors. eta vs tors. theta energy: -52.555
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -590.206286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.206286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.971315 (E_RNA)
where:
Base-Base interactions energy: -435.625
where: short stacking energy: -165.333
Base-Backbone interact. energy: -0.486
local terms energy: -156.964501
where:
bonds (distance) C4'-P energy: -28.685
bonds (distance) P-C4' energy: -34.020
flat angles C4'-P-C4' energy: -27.303
flat angles P-C4'-P energy: -24.552
tors. eta vs tors. theta energy: -42.405
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -606.971565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.971565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.725153 (E_RNA)
where:
Base-Base interactions energy: -444.679
where: short stacking energy: -170.489
Base-Backbone interact. energy: -0.178
local terms energy: -162.868567
where:
bonds (distance) C4'-P energy: -25.622
bonds (distance) P-C4' energy: -32.873
flat angles C4'-P-C4' energy: -30.086
flat angles P-C4'-P energy: -22.777
tors. eta vs tors. theta energy: -51.511
Dist. restrs. and SS energy: 0.754 (S_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: 118
Temperature: 1.150000
Total energy: -558.911101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.911101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.051405 (E_RNA)
where:
Base-Base interactions energy: -421.991
where: short stacking energy: -153.289
Base-Backbone interact. energy: 0.966
local terms energy: -139.026565
where:
bonds (distance) C4'-P energy: -28.143
bonds (distance) P-C4' energy: -22.064
flat angles C4'-P-C4' energy: -28.790
flat angles P-C4'-P energy: -19.152
tors. eta vs tors. theta energy: -40.877
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -581.524337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.524337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.988059 (E_RNA)
where:
Base-Base interactions energy: -426.758
where: short stacking energy: -159.463
Base-Backbone interact. energy: -0.141
local terms energy: -155.088533
where:
bonds (distance) C4'-P energy: -26.102
bonds (distance) P-C4' energy: -28.435
flat angles C4'-P-C4' energy: -28.274
flat angles P-C4'-P energy: -23.431
tors. eta vs tors. theta energy: -48.846
Dist. restrs. and SS energy: 0.464 (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: 3
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -540.378881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.378881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.016864 (E_RNA)
where:
Base-Base interactions energy: -404.259
where: short stacking energy: -148.062
Base-Backbone interact. energy: 4.459
local terms energy: -141.217059
where:
bonds (distance) C4'-P energy: -27.556
bonds (distance) P-C4' energy: -26.996
flat angles C4'-P-C4' energy: -29.634
flat angles P-C4'-P energy: -15.801
tors. eta vs tors. theta energy: -41.230
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -537.779228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.779228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.041662 (E_RNA)
where:
Base-Base interactions energy: -404.045
where: short stacking energy: -148.703
Base-Backbone interact. energy: 0.283
local terms energy: -134.279384
where:
bonds (distance) C4'-P energy: -19.952
bonds (distance) P-C4' energy: -20.678
flat angles C4'-P-C4' energy: -30.665
flat angles P-C4'-P energy: -21.973
tors. eta vs tors. theta energy: -41.011
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -411.637807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.637807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.413108 (E_RNA)
where:
Base-Base interactions energy: -319.135
where: short stacking energy: -104.549
Base-Backbone interact. energy: 3.274
local terms energy: -101.551864
where:
bonds (distance) C4'-P energy: -21.556
bonds (distance) P-C4' energy: -18.939
flat angles C4'-P-C4' energy: -30.503
flat angles P-C4'-P energy: -5.666
tors. eta vs tors. theta energy: -24.887
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: 8
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -644.366203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.366203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.458040 (E_RNA)
where:
Base-Base interactions energy: -470.947
where: short stacking energy: -178.242
Base-Backbone interact. energy: -0.169
local terms energy: -173.341808
where:
bonds (distance) C4'-P energy: -28.000
bonds (distance) P-C4' energy: -33.247
flat angles C4'-P-C4' energy: -35.412
flat angles P-C4'-P energy: -25.915
tors. eta vs tors. theta energy: -50.768
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -634.039125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.039125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.240222 (E_RNA)
where:
Base-Base interactions energy: -457.447
where: short stacking energy: -175.439
Base-Backbone interact. energy: -0.006
local terms energy: -176.786991
where:
bonds (distance) C4'-P energy: -29.151
bonds (distance) P-C4' energy: -29.273
flat angles C4'-P-C4' energy: -36.742
flat angles P-C4'-P energy: -28.242
tors. eta vs tors. theta energy: -53.379
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -585.141214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.141214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.489425 (E_RNA)
where:
Base-Base interactions energy: -440.642
where: short stacking energy: -155.663
Base-Backbone interact. energy: 0.748
local terms energy: -145.595966
where:
bonds (distance) C4'-P energy: -24.276
bonds (distance) P-C4' energy: -26.048
flat angles C4'-P-C4' energy: -30.853
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -41.570
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -622.204319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.204319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.746759 (E_RNA)
where:
Base-Base interactions energy: -455.727
where: short stacking energy: -178.551
Base-Backbone interact. energy: -0.005
local terms energy: -167.014837
where:
bonds (distance) C4'-P energy: -22.660
bonds (distance) P-C4' energy: -34.346
flat angles C4'-P-C4' energy: -32.497
flat angles P-C4'-P energy: -25.410
tors. eta vs tors. theta energy: -52.102
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -573.335151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.335151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.028021 (E_RNA)
where:
Base-Base interactions energy: -426.394
where: short stacking energy: -157.708
Base-Backbone interact. energy: 1.480
local terms energy: -149.299081
where:
bonds (distance) C4'-P energy: -28.841
bonds (distance) P-C4' energy: -30.080
flat angles C4'-P-C4' energy: -30.549
flat angles P-C4'-P energy: -19.809
tors. eta vs tors. theta energy: -40.020
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -599.051032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.051032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.475199 (E_RNA)
where:
Base-Base interactions energy: -449.265
where: short stacking energy: -174.163
Base-Backbone interact. energy: -0.043
local terms energy: -150.167483
where:
bonds (distance) C4'-P energy: -21.879
bonds (distance) P-C4' energy: -23.809
flat angles C4'-P-C4' energy: -31.583
flat angles P-C4'-P energy: -23.492
tors. eta vs tors. theta energy: -49.404
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -557.375618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.375618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.647294 (E_RNA)
where:
Base-Base interactions energy: -407.339
where: short stacking energy: -148.199
Base-Backbone interact. energy: 0.020
local terms energy: -151.327961
where:
bonds (distance) C4'-P energy: -26.813
bonds (distance) P-C4' energy: -24.615
flat angles C4'-P-C4' energy: -35.948
flat angles P-C4'-P energy: -21.755
tors. eta vs tors. theta energy: -42.197
Dist. restrs. and SS energy: 1.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -546.981532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.981532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.360423 (E_RNA)
where:
Base-Base interactions energy: -409.691
where: short stacking energy: -150.386
Base-Backbone interact. energy: 0.751
local terms energy: -139.419691
where:
bonds (distance) C4'-P energy: -25.664
bonds (distance) P-C4' energy: -24.961
flat angles C4'-P-C4' energy: -27.999
flat angles P-C4'-P energy: -22.213
tors. eta vs tors. theta energy: -38.583
Dist. restrs. and SS energy: 1.379 (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: 3
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -530.599533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.599533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.263581 (E_RNA)
where:
Base-Base interactions energy: -399.890
where: short stacking energy: -149.166
Base-Backbone interact. energy: 2.148
local terms energy: -136.522486
where:
bonds (distance) C4'-P energy: -24.605
bonds (distance) P-C4' energy: -23.336
flat angles C4'-P-C4' energy: -27.957
flat angles P-C4'-P energy: -17.234
tors. eta vs tors. theta energy: -43.391
Dist. restrs. and SS energy: 3.664 (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: 10
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -441.180702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.180702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.399105 (E_RNA)
where:
Base-Base interactions energy: -340.949
where: short stacking energy: -120.003
Base-Backbone interact. energy: -1.279
local terms energy: -103.170571
where:
bonds (distance) C4'-P energy: -23.704
bonds (distance) P-C4' energy: -19.589
flat angles C4'-P-C4' energy: -23.474
flat angles P-C4'-P energy: -10.372
tors. eta vs tors. theta energy: -26.032
Dist. restrs. and SS energy: 4.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -643.639720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.639720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.714717 (E_RNA)
where:
Base-Base interactions energy: -468.109
where: short stacking energy: -176.254
Base-Backbone interact. energy: -0.000
local terms energy: -175.605518
where:
bonds (distance) C4'-P energy: -29.594
bonds (distance) P-C4' energy: -31.179
flat angles C4'-P-C4' energy: -35.632
flat angles P-C4'-P energy: -26.982
tors. eta vs tors. theta energy: -52.219
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -634.477984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.477984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.645547 (E_RNA)
where:
Base-Base interactions energy: -470.791
where: short stacking energy: -183.337
Base-Backbone interact. energy: -0.001
local terms energy: -163.854091
where:
bonds (distance) C4'-P energy: -22.757
bonds (distance) P-C4' energy: -32.150
flat angles C4'-P-C4' energy: -32.844
flat angles P-C4'-P energy: -22.886
tors. eta vs tors. theta energy: -53.217
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -622.504237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.504237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.648090 (E_RNA)
where:
Base-Base interactions energy: -459.943
where: short stacking energy: -173.923
Base-Backbone interact. energy: -0.290
local terms energy: -162.415360
where:
bonds (distance) C4'-P energy: -25.529
bonds (distance) P-C4' energy: -25.852
flat angles C4'-P-C4' energy: -34.371
flat angles P-C4'-P energy: -23.772
tors. eta vs tors. theta energy: -52.891
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -584.284107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.284107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.472806 (E_RNA)
where:
Base-Base interactions energy: -434.329
where: short stacking energy: -156.823
Base-Backbone interact. energy: -1.513
local terms energy: -148.630757
where:
bonds (distance) C4'-P energy: -27.758
bonds (distance) P-C4' energy: -23.153
flat angles C4'-P-C4' energy: -31.887
flat angles P-C4'-P energy: -22.149
tors. eta vs tors. theta energy: -43.684
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -613.729959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.729959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.852874 (E_RNA)
where:
Base-Base interactions energy: -452.091
where: short stacking energy: -171.599
Base-Backbone interact. energy: -0.125
local terms energy: -161.637051
where:
bonds (distance) C4'-P energy: -31.153
bonds (distance) P-C4' energy: -26.479
flat angles C4'-P-C4' energy: -30.015
flat angles P-C4'-P energy: -24.347
tors. eta vs tors. theta energy: -49.643
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -570.771045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.771045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.124486 (E_RNA)
where:
Base-Base interactions energy: -431.096
where: short stacking energy: -157.980
Base-Backbone interact. energy: -0.069
local terms energy: -140.472811
where:
bonds (distance) C4'-P energy: -16.149
bonds (distance) P-C4' energy: -28.452
flat angles C4'-P-C4' energy: -31.960
flat angles P-C4'-P energy: -23.870
tors. eta vs tors. theta energy: -40.042
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -561.377719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.377719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.189747 (E_RNA)
where:
Base-Base interactions energy: -419.681
where: short stacking energy: -157.586
Base-Backbone interact. energy: 1.048
local terms energy: -143.556888
where:
bonds (distance) C4'-P energy: -25.528
bonds (distance) P-C4' energy: -22.712
flat angles C4'-P-C4' energy: -28.942
flat angles P-C4'-P energy: -23.255
tors. eta vs tors. theta energy: -43.119
Dist. restrs. and SS energy: 0.812 (S_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: 120
Temperature: 1.250000
Total energy: -541.959785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.959785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.504905 (E_RNA)
where:
Base-Base interactions energy: -407.944
where: short stacking energy: -149.261
Base-Backbone interact. energy: -1.094
local terms energy: -133.467186
where:
bonds (distance) C4'-P energy: -18.716
bonds (distance) P-C4' energy: -24.972
flat angles C4'-P-C4' energy: -31.885
flat angles P-C4'-P energy: -18.485
tors. eta vs tors. theta energy: -39.410
Dist. restrs. and SS energy: 0.545 (S_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: 120
Temperature: 1.300000
Total energy: -541.868138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.868138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.482786 (E_RNA)
where:
Base-Base interactions energy: -411.583
where: short stacking energy: -151.375
Base-Backbone interact. energy: -0.730
local terms energy: -130.169160
where:
bonds (distance) C4'-P energy: -19.511
bonds (distance) P-C4' energy: -17.144
flat angles C4'-P-C4' energy: -29.286
flat angles P-C4'-P energy: -24.709
tors. eta vs tors. theta energy: -39.519
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -422.729978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.729978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.604996 (E_RNA)
where:
Base-Base interactions energy: -322.514
where: short stacking energy: -107.692
Base-Backbone interact. energy: -0.523
local terms energy: -106.568225
where:
bonds (distance) C4'-P energy: -10.752
bonds (distance) P-C4' energy: -27.902
flat angles C4'-P-C4' energy: -26.707
flat angles P-C4'-P energy: -14.521
tors. eta vs tors. theta energy: -26.687
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: 1, replica: 8
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -639.217759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.217759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.481743 (E_RNA)
where:
Base-Base interactions energy: -473.867
where: short stacking energy: -178.316
Base-Backbone interact. energy: -0.282
local terms energy: -165.332968
where:
bonds (distance) C4'-P energy: -25.123
bonds (distance) P-C4' energy: -29.726
flat angles C4'-P-C4' energy: -36.488
flat angles P-C4'-P energy: -22.357
tors. eta vs tors. theta energy: -51.639
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -642.457707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.457707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.115185 (E_RNA)
where:
Base-Base interactions energy: -460.120
where: short stacking energy: -172.930
Base-Backbone interact. energy: -0.124
local terms energy: -182.870554
where:
bonds (distance) C4'-P energy: -33.010
bonds (distance) P-C4' energy: -34.328
flat angles C4'-P-C4' energy: -36.371
flat angles P-C4'-P energy: -26.128
tors. eta vs tors. theta energy: -53.034
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -629.091388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.091388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.330013 (E_RNA)
where:
Base-Base interactions energy: -455.425
where: short stacking energy: -171.972
Base-Backbone interact. energy: -0.172
local terms energy: -173.733384
where:
bonds (distance) C4'-P energy: -30.803
bonds (distance) P-C4' energy: -29.286
flat angles C4'-P-C4' energy: -37.023
flat angles P-C4'-P energy: -26.214
tors. eta vs tors. theta energy: -50.408
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -608.485586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.485586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.684802 (E_RNA)
where:
Base-Base interactions energy: -443.263
where: short stacking energy: -173.446
Base-Backbone interact. energy: -0.002
local terms energy: -165.419615
where:
bonds (distance) C4'-P energy: -28.027
bonds (distance) P-C4' energy: -33.927
flat angles C4'-P-C4' energy: -31.043
flat angles P-C4'-P energy: -18.878
tors. eta vs tors. theta energy: -53.543
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -578.758096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.758096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.034459 (E_RNA)
where:
Base-Base interactions energy: -434.950
where: short stacking energy: -156.350
Base-Backbone interact. energy: -0.276
local terms energy: -143.808355
where:
bonds (distance) C4'-P energy: -19.110
bonds (distance) P-C4' energy: -25.205
flat angles C4'-P-C4' energy: -33.140
flat angles P-C4'-P energy: -23.640
tors. eta vs tors. theta energy: -42.714
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -562.213139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.213139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.961702 (E_RNA)
where:
Base-Base interactions energy: -415.420
where: short stacking energy: -155.031
Base-Backbone interact. energy: -0.395
local terms energy: -147.147483
where:
bonds (distance) C4'-P energy: -25.233
bonds (distance) P-C4' energy: -31.619
flat angles C4'-P-C4' energy: -32.091
flat angles P-C4'-P energy: -15.684
tors. eta vs tors. theta energy: -42.521
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -565.339146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.339146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.083091 (E_RNA)
where:
Base-Base interactions energy: -425.869
where: short stacking energy: -160.609
Base-Backbone interact. energy: -0.070
local terms energy: -141.195694
where:
bonds (distance) C4'-P energy: -18.208
bonds (distance) P-C4' energy: -25.794
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -21.256
tors. eta vs tors. theta energy: -43.980
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -531.457639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.457639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.750448 (E_RNA)
where:
Base-Base interactions energy: -402.116
where: short stacking energy: -149.099
Base-Backbone interact. energy: 0.205
local terms energy: -129.838818
where:
bonds (distance) C4'-P energy: -17.822
bonds (distance) P-C4' energy: -22.046
flat angles C4'-P-C4' energy: -29.966
flat angles P-C4'-P energy: -18.238
tors. eta vs tors. theta energy: -41.766
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -525.773381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.773381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.478570 (E_RNA)
where:
Base-Base interactions energy: -396.298
where: short stacking energy: -146.301
Base-Backbone interact. energy: 0.324
local terms energy: -132.504734
where:
bonds (distance) C4'-P energy: -16.649
bonds (distance) P-C4' energy: -26.541
flat angles C4'-P-C4' energy: -29.276
flat angles P-C4'-P energy: -20.079
tors. eta vs tors. theta energy: -39.959
Dist. restrs. and SS energy: 2.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -455.639413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.639413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.767129 (E_RNA)
where:
Base-Base interactions energy: -341.189
where: short stacking energy: -121.038
Base-Backbone interact. energy: -1.704
local terms energy: -113.873862
where:
bonds (distance) C4'-P energy: -20.236
bonds (distance) P-C4' energy: -19.023
flat angles C4'-P-C4' energy: -27.391
flat angles P-C4'-P energy: -17.914
tors. eta vs tors. theta energy: -29.310
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -638.933594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.933594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.105484 (E_RNA)
where:
Base-Base interactions energy: -462.441
where: short stacking energy: -173.965
Base-Backbone interact. energy: -0.078
local terms energy: -176.586205
where:
bonds (distance) C4'-P energy: -27.315
bonds (distance) P-C4' energy: -33.484
flat angles C4'-P-C4' energy: -35.162
flat angles P-C4'-P energy: -26.594
tors. eta vs tors. theta energy: -54.031
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -638.704169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.704169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.851466 (E_RNA)
where:
Base-Base interactions energy: -469.304
where: short stacking energy: -176.676
Base-Backbone interact. energy: -0.001
local terms energy: -169.546412
where:
bonds (distance) C4'-P energy: -27.066
bonds (distance) P-C4' energy: -27.761
flat angles C4'-P-C4' energy: -34.163
flat angles P-C4'-P energy: -25.370
tors. eta vs tors. theta energy: -55.187
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -628.257877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.257877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.823032 (E_RNA)
where:
Base-Base interactions energy: -461.782
where: short stacking energy: -180.807
Base-Backbone interact. energy: -0.002
local terms energy: -167.039124
where:
bonds (distance) C4'-P energy: -26.668
bonds (distance) P-C4' energy: -33.053
flat angles C4'-P-C4' energy: -33.096
flat angles P-C4'-P energy: -22.844
tors. eta vs tors. theta energy: -51.378
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -610.094529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.094529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.700479 (E_RNA)
where:
Base-Base interactions energy: -451.365
where: short stacking energy: -169.404
Base-Backbone interact. energy: -0.001
local terms energy: -159.334434
where:
bonds (distance) C4'-P energy: -24.093
bonds (distance) P-C4' energy: -23.599
flat angles C4'-P-C4' energy: -33.860
flat angles P-C4'-P energy: -25.424
tors. eta vs tors. theta energy: -52.358
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -573.507613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.507613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.019394 (E_RNA)
where:
Base-Base interactions energy: -425.249
where: short stacking energy: -159.042
Base-Backbone interact. energy: -0.247
local terms energy: -148.522741
where:
bonds (distance) C4'-P energy: -28.525
bonds (distance) P-C4' energy: -17.684
flat angles C4'-P-C4' energy: -35.787
flat angles P-C4'-P energy: -24.401
tors. eta vs tors. theta energy: -42.127
Dist. restrs. and SS energy: 0.512 (S_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: 122
Temperature: 1.150000
Total energy: -570.403405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.403405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.698004 (E_RNA)
where:
Base-Base interactions energy: -428.913
where: short stacking energy: -157.113
Base-Backbone interact. energy: 0.564
local terms energy: -142.349298
where:
bonds (distance) C4'-P energy: -18.120
bonds (distance) P-C4' energy: -26.748
flat angles C4'-P-C4' energy: -32.750
flat angles P-C4'-P energy: -23.064
tors. eta vs tors. theta energy: -41.666
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -546.304479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.304479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.694136 (E_RNA)
where:
Base-Base interactions energy: -402.823
where: short stacking energy: -149.676
Base-Backbone interact. energy: -0.774
local terms energy: -144.097463
where:
bonds (distance) C4'-P energy: -24.363
bonds (distance) P-C4' energy: -22.726
flat angles C4'-P-C4' energy: -31.922
flat angles P-C4'-P energy: -21.098
tors. eta vs tors. theta energy: -43.988
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -537.102697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.102697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.151613 (E_RNA)
where:
Base-Base interactions energy: -407.809
where: short stacking energy: -147.413
Base-Backbone interact. energy: -0.069
local terms energy: -131.273562
where:
bonds (distance) C4'-P energy: -15.629
bonds (distance) P-C4' energy: -26.516
flat angles C4'-P-C4' energy: -27.418
flat angles P-C4'-P energy: -18.430
tors. eta vs tors. theta energy: -43.280
Dist. restrs. and SS energy: 2.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -513.562927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.562927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.480523 (E_RNA)
where:
Base-Base interactions energy: -383.298
where: short stacking energy: -136.660
Base-Backbone interact. energy: 1.888
local terms energy: -134.070526
where:
bonds (distance) C4'-P energy: -14.086
bonds (distance) P-C4' energy: -30.990
flat angles C4'-P-C4' energy: -25.548
flat angles P-C4'-P energy: -20.360
tors. eta vs tors. theta energy: -43.087
Dist. restrs. and SS energy: 1.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -460.291660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.291660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.713314 (E_RNA)
where:
Base-Base interactions energy: -331.868
where: short stacking energy: -121.927
Base-Backbone interact. energy: 0.532
local terms energy: -135.377313
where:
bonds (distance) C4'-P energy: -28.460
bonds (distance) P-C4' energy: -26.927
flat angles C4'-P-C4' energy: -24.353
flat angles P-C4'-P energy: -25.377
tors. eta vs tors. theta energy: -30.260
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: 1, replica: 2
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -644.551025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.551025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.686861 (E_RNA)
where:
Base-Base interactions energy: -474.134
where: short stacking energy: -182.150
Base-Backbone interact. energy: -0.280
local terms energy: -170.273084
where:
bonds (distance) C4'-P energy: -24.701
bonds (distance) P-C4' energy: -30.645
flat angles C4'-P-C4' energy: -33.151
flat angles P-C4'-P energy: -27.394
tors. eta vs tors. theta energy: -54.382
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -637.823438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.823438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.967579 (E_RNA)
where:
Base-Base interactions energy: -467.726
where: short stacking energy: -184.738
Base-Backbone interact. energy: -0.006
local terms energy: -170.234945
where:
bonds (distance) C4'-P energy: -27.383
bonds (distance) P-C4' energy: -29.066
flat angles C4'-P-C4' energy: -36.782
flat angles P-C4'-P energy: -25.108
tors. eta vs tors. theta energy: -51.897
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -623.750115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.750115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.009651 (E_RNA)
where:
Base-Base interactions energy: -456.044
where: short stacking energy: -175.964
Base-Backbone interact. energy: -0.200
local terms energy: -167.766387
where:
bonds (distance) C4'-P energy: -29.202
bonds (distance) P-C4' energy: -26.371
flat angles C4'-P-C4' energy: -34.888
flat angles P-C4'-P energy: -25.052
tors. eta vs tors. theta energy: -52.254
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -616.522632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.522632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.586884 (E_RNA)
where:
Base-Base interactions energy: -456.794
where: short stacking energy: -167.907
Base-Backbone interact. energy: -0.002
local terms energy: -159.790915
where:
bonds (distance) C4'-P energy: -24.588
bonds (distance) P-C4' energy: -28.261
flat angles C4'-P-C4' energy: -30.653
flat angles P-C4'-P energy: -26.906
tors. eta vs tors. theta energy: -49.383
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -570.894018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.894018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.305408 (E_RNA)
where:
Base-Base interactions energy: -418.358
where: short stacking energy: -147.235
Base-Backbone interact. energy: 0.249
local terms energy: -153.196294
where:
bonds (distance) C4'-P energy: -27.387
bonds (distance) P-C4' energy: -26.435
flat angles C4'-P-C4' energy: -30.744
flat angles P-C4'-P energy: -27.993
tors. eta vs tors. theta energy: -40.638
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -570.221061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.221061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.810484 (E_RNA)
where:
Base-Base interactions energy: -428.830
where: short stacking energy: -159.531
Base-Backbone interact. energy: 1.448
local terms energy: -143.428050
where:
bonds (distance) C4'-P energy: -24.844
bonds (distance) P-C4' energy: -27.128
flat angles C4'-P-C4' energy: -26.527
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -41.990
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -553.956114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.956114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.649460 (E_RNA)
where:
Base-Base interactions energy: -411.359
where: short stacking energy: -154.726
Base-Backbone interact. energy: -0.379
local terms energy: -143.911691
where:
bonds (distance) C4'-P energy: -26.046
bonds (distance) P-C4' energy: -28.186
flat angles C4'-P-C4' energy: -31.968
flat angles P-C4'-P energy: -14.384
tors. eta vs tors. theta energy: -43.328
Dist. restrs. and SS energy: 1.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -548.778878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.778878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.477388 (E_RNA)
where:
Base-Base interactions energy: -411.483
where: short stacking energy: -151.713
Base-Backbone interact. energy: 0.653
local terms energy: -139.647113
where:
bonds (distance) C4'-P energy: -28.356
bonds (distance) P-C4' energy: -19.937
flat angles C4'-P-C4' energy: -28.589
flat angles P-C4'-P energy: -21.329
tors. eta vs tors. theta energy: -41.436
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -544.283151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.283151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.927464 (E_RNA)
where:
Base-Base interactions energy: -405.649
where: short stacking energy: -144.946
Base-Backbone interact. energy: 0.298
local terms energy: -144.246377
where:
bonds (distance) C4'-P energy: -24.833
bonds (distance) P-C4' energy: -29.205
flat angles C4'-P-C4' energy: -31.108
flat angles P-C4'-P energy: -17.500
tors. eta vs tors. theta energy: -41.601
Dist. restrs. and SS energy: 3.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -455.547839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.547839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.319853 (E_RNA)
where:
Base-Base interactions energy: -349.948
where: short stacking energy: -122.557
Base-Backbone interact. energy: 4.817
local terms energy: -114.188881
where:
bonds (distance) C4'-P energy: -21.556
bonds (distance) P-C4' energy: -24.704
flat angles C4'-P-C4' energy: -23.080
flat angles P-C4'-P energy: -15.843
tors. eta vs tors. theta energy: -29.006
Dist. restrs. and SS energy: 3.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -643.379043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.379043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.485351 (E_RNA)
where:
Base-Base interactions energy: -471.138
where: short stacking energy: -181.366
Base-Backbone interact. energy: -0.003
local terms energy: -172.343769
where:
bonds (distance) C4'-P energy: -30.492
bonds (distance) P-C4' energy: -25.552
flat angles C4'-P-C4' energy: -36.088
flat angles P-C4'-P energy: -27.390
tors. eta vs tors. theta energy: -52.822
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -640.812931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.812931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.205491 (E_RNA)
where:
Base-Base interactions energy: -470.013
where: short stacking energy: -178.482
Base-Backbone interact. energy: -0.001
local terms energy: -171.192233
where:
bonds (distance) C4'-P energy: -32.651
bonds (distance) P-C4' energy: -22.621
flat angles C4'-P-C4' energy: -35.190
flat angles P-C4'-P energy: -26.604
tors. eta vs tors. theta energy: -54.127
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -620.397423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.397423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.668760 (E_RNA)
where:
Base-Base interactions energy: -455.285
where: short stacking energy: -175.049
Base-Backbone interact. energy: -0.000
local terms energy: -165.383497
where:
bonds (distance) C4'-P energy: -25.728
bonds (distance) P-C4' energy: -31.272
flat angles C4'-P-C4' energy: -37.721
flat angles P-C4'-P energy: -22.768
tors. eta vs tors. theta energy: -47.896
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -620.200655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.200655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.292452 (E_RNA)
where:
Base-Base interactions energy: -456.196
where: short stacking energy: -169.784
Base-Backbone interact. energy: -0.625
local terms energy: -163.471862
where:
bonds (distance) C4'-P energy: -26.265
bonds (distance) P-C4' energy: -30.992
flat angles C4'-P-C4' energy: -32.744
flat angles P-C4'-P energy: -20.309
tors. eta vs tors. theta energy: -53.162
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -583.627560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.627560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.850904 (E_RNA)
where:
Base-Base interactions energy: -432.822
where: short stacking energy: -157.145
Base-Backbone interact. energy: 1.100
local terms energy: -152.129463
where:
bonds (distance) C4'-P energy: -27.753
bonds (distance) P-C4' energy: -25.624
flat angles C4'-P-C4' energy: -33.076
flat angles P-C4'-P energy: -22.981
tors. eta vs tors. theta energy: -42.695
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -569.298627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.298627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.630106 (E_RNA)
where:
Base-Base interactions energy: -420.631
where: short stacking energy: -155.085
Base-Backbone interact. energy: -1.962
local terms energy: -147.037359
where:
bonds (distance) C4'-P energy: -23.439
bonds (distance) P-C4' energy: -29.269
flat angles C4'-P-C4' energy: -29.095
flat angles P-C4'-P energy: -24.020
tors. eta vs tors. theta energy: -41.215
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -552.247849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.247849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.598955 (E_RNA)
where:
Base-Base interactions energy: -405.310
where: short stacking energy: -143.346
Base-Backbone interact. energy: -0.655
local terms energy: -146.633482
where:
bonds (distance) C4'-P energy: -22.022
bonds (distance) P-C4' energy: -24.364
flat angles C4'-P-C4' energy: -32.346
flat angles P-C4'-P energy: -25.376
tors. eta vs tors. theta energy: -42.526
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -537.506233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.506233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.513621 (E_RNA)
where:
Base-Base interactions energy: -398.980
where: short stacking energy: -146.613
Base-Backbone interact. energy: 2.155
local terms energy: -141.689074
where:
bonds (distance) C4'-P energy: -26.750
bonds (distance) P-C4' energy: -23.771
flat angles C4'-P-C4' energy: -29.185
flat angles P-C4'-P energy: -20.066
tors. eta vs tors. theta energy: -41.917
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -533.881994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.881994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.728513 (E_RNA)
where:
Base-Base interactions energy: -394.640
where: short stacking energy: -146.363
Base-Backbone interact. energy: 2.603
local terms energy: -144.964028
where:
bonds (distance) C4'-P energy: -23.644
bonds (distance) P-C4' energy: -26.260
flat angles C4'-P-C4' energy: -32.917
flat angles P-C4'-P energy: -21.500
tors. eta vs tors. theta energy: -40.642
Dist. restrs. and SS energy: 1.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -464.466506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.466506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.765256 (E_RNA)
where:
Base-Base interactions energy: -346.278
where: short stacking energy: -121.273
Base-Backbone interact. energy: -0.045
local terms energy: -121.442650
where:
bonds (distance) C4'-P energy: -30.867
bonds (distance) P-C4' energy: -30.000
flat angles C4'-P-C4' energy: -19.470
flat angles P-C4'-P energy: -11.500
tors. eta vs tors. theta energy: -29.606
Dist. restrs. and SS energy: 3.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -648.236055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.236055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.321768 (E_RNA)
where:
Base-Base interactions energy: -473.987
where: short stacking energy: -177.830
Base-Backbone interact. energy: -0.041
local terms energy: -174.293195
where:
bonds (distance) C4'-P energy: -27.413
bonds (distance) P-C4' energy: -31.417
flat angles C4'-P-C4' energy: -36.879
flat angles P-C4'-P energy: -26.236
tors. eta vs tors. theta energy: -52.348
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -630.399771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.399771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.605411 (E_RNA)
where:
Base-Base interactions energy: -464.144
where: short stacking energy: -177.898
Base-Backbone interact. energy: -0.001
local terms energy: -166.459993
where:
bonds (distance) C4'-P energy: -24.944
bonds (distance) P-C4' energy: -29.375
flat angles C4'-P-C4' energy: -32.135
flat angles P-C4'-P energy: -28.213
tors. eta vs tors. theta energy: -51.794
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -626.233869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.233869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.466790 (E_RNA)
where:
Base-Base interactions energy: -455.577
where: short stacking energy: -167.235
Base-Backbone interact. energy: -0.812
local terms energy: -170.077129
where:
bonds (distance) C4'-P energy: -22.997
bonds (distance) P-C4' energy: -33.178
flat angles C4'-P-C4' energy: -34.746
flat angles P-C4'-P energy: -25.305
tors. eta vs tors. theta energy: -53.851
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -609.905302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.905302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.228266 (E_RNA)
where:
Base-Base interactions energy: -452.782
where: short stacking energy: -172.803
Base-Backbone interact. energy: 0.072
local terms energy: -157.518853
where:
bonds (distance) C4'-P energy: -29.199
bonds (distance) P-C4' energy: -23.341
flat angles C4'-P-C4' energy: -35.417
flat angles P-C4'-P energy: -20.041
tors. eta vs tors. theta energy: -49.521
Dist. restrs. and SS energy: 0.323 (S_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: 125
Temperature: 1.100000
Total energy: -580.423141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.423141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.757898 (E_RNA)
where:
Base-Base interactions energy: -432.480
where: short stacking energy: -152.802
Base-Backbone interact. energy: 2.995
local terms energy: -151.272475
where:
bonds (distance) C4'-P energy: -23.842
bonds (distance) P-C4' energy: -25.707
flat angles C4'-P-C4' energy: -33.092
flat angles P-C4'-P energy: -25.322
tors. eta vs tors. theta energy: -43.309
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -559.630358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.630358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.026683 (E_RNA)
where:
Base-Base interactions energy: -417.676
where: short stacking energy: -158.457
Base-Backbone interact. energy: -0.451
local terms energy: -141.899573
where:
bonds (distance) C4'-P energy: -27.161
bonds (distance) P-C4' energy: -23.587
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -16.645
tors. eta vs tors. theta energy: -43.836
Dist. restrs. and SS energy: 0.396 (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: 3
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -565.326796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.326796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.976232 (E_RNA)
where:
Base-Base interactions energy: -416.484
where: short stacking energy: -150.806
Base-Backbone interact. energy: -0.179
local terms energy: -149.313361
where:
bonds (distance) C4'-P energy: -18.138
bonds (distance) P-C4' energy: -28.941
flat angles C4'-P-C4' energy: -31.586
flat angles P-C4'-P energy: -24.314
tors. eta vs tors. theta energy: -46.334
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -551.379062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.379062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.484816 (E_RNA)
where:
Base-Base interactions energy: -412.263
where: short stacking energy: -152.260
Base-Backbone interact. energy: 4.247
local terms energy: -144.469261
where:
bonds (distance) C4'-P energy: -25.741
bonds (distance) P-C4' energy: -26.027
flat angles C4'-P-C4' energy: -31.529
flat angles P-C4'-P energy: -22.473
tors. eta vs tors. theta energy: -38.699
Dist. restrs. and SS energy: 1.106 (S_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: 125
Temperature: 1.300000
Total energy: -510.670024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.670024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.090617 (E_RNA)
where:
Base-Base interactions energy: -388.007
where: short stacking energy: -142.557
Base-Backbone interact. energy: -0.653
local terms energy: -125.430397
where:
bonds (distance) C4'-P energy: -26.569
bonds (distance) P-C4' energy: -19.983
flat angles C4'-P-C4' energy: -18.873
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -39.007
Dist. restrs. and SS energy: 3.421 (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: 125
Temperature: 1.350000
Total energy: -476.490588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.490588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.456556 (E_RNA)
where:
Base-Base interactions energy: -362.167
where: short stacking energy: -127.452
Base-Backbone interact. energy: 6.124
local terms energy: -124.413687
where:
bonds (distance) C4'-P energy: -20.852
bonds (distance) P-C4' energy: -25.754
flat angles C4'-P-C4' energy: -29.665
flat angles P-C4'-P energy: -19.088
tors. eta vs tors. theta energy: -29.054
Dist. restrs. and SS energy: 3.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -643.452833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.452833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.702097 (E_RNA)
where:
Base-Base interactions energy: -473.517
where: short stacking energy: -179.424
Base-Backbone interact. energy: -0.000
local terms energy: -170.185086
where:
bonds (distance) C4'-P energy: -27.345
bonds (distance) P-C4' energy: -30.320
flat angles C4'-P-C4' energy: -35.537
flat angles P-C4'-P energy: -25.151
tors. eta vs tors. theta energy: -51.831
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -631.673490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.673490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.867233 (E_RNA)
where:
Base-Base interactions energy: -458.100
where: short stacking energy: -172.789
Base-Backbone interact. energy: -0.000
local terms energy: -173.767063
where:
bonds (distance) C4'-P energy: -27.345
bonds (distance) P-C4' energy: -29.232
flat angles C4'-P-C4' energy: -36.969
flat angles P-C4'-P energy: -24.211
tors. eta vs tors. theta energy: -56.010
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -623.458368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.458368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.714090 (E_RNA)
where:
Base-Base interactions energy: -461.375
where: short stacking energy: -173.718
Base-Backbone interact. energy: -0.021
local terms energy: -162.317309
where:
bonds (distance) C4'-P energy: -24.593
bonds (distance) P-C4' energy: -30.306
flat angles C4'-P-C4' energy: -30.318
flat angles P-C4'-P energy: -25.921
tors. eta vs tors. theta energy: -51.180
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -622.870460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.870460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.985304 (E_RNA)
where:
Base-Base interactions energy: -458.869
where: short stacking energy: -174.203
Base-Backbone interact. energy: -0.156
local terms energy: -164.383608
where:
bonds (distance) C4'-P energy: -23.509
bonds (distance) P-C4' energy: -29.252
flat angles C4'-P-C4' energy: -32.533
flat angles P-C4'-P energy: -26.240
tors. eta vs tors. theta energy: -52.849
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -580.914101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.914101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.303700 (E_RNA)
where:
Base-Base interactions energy: -429.898
where: short stacking energy: -161.680
Base-Backbone interact. energy: 0.255
local terms energy: -151.660860
where:
bonds (distance) C4'-P energy: -23.752
bonds (distance) P-C4' energy: -32.530
flat angles C4'-P-C4' energy: -30.152
flat angles P-C4'-P energy: -22.056
tors. eta vs tors. theta energy: -43.171
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -555.051213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.051213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.575038 (E_RNA)
where:
Base-Base interactions energy: -419.547
where: short stacking energy: -155.564
Base-Backbone interact. energy: 2.781
local terms energy: -138.809279
where:
bonds (distance) C4'-P energy: -17.869
bonds (distance) P-C4' energy: -27.540
flat angles C4'-P-C4' energy: -29.387
flat angles P-C4'-P energy: -26.650
tors. eta vs tors. theta energy: -37.363
Dist. restrs. and SS energy: 0.524 (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: 7
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -565.736117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.736117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.722491 (E_RNA)
where:
Base-Base interactions energy: -419.633
where: short stacking energy: -155.512
Base-Backbone interact. energy: 0.192
local terms energy: -151.238835
where:
bonds (distance) C4'-P energy: -28.721
bonds (distance) P-C4' energy: -26.359
flat angles C4'-P-C4' energy: -30.088
flat angles P-C4'-P energy: -23.932
tors. eta vs tors. theta energy: -42.139
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.958 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -560.150344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.150344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.836802 (E_RNA)
where:
Base-Base interactions energy: -415.149
where: short stacking energy: -156.979
Base-Backbone interact. energy: 1.103
local terms energy: -146.791164
where:
bonds (distance) C4'-P energy: -24.397
bonds (distance) P-C4' energy: -20.814
flat angles C4'-P-C4' energy: -34.911
flat angles P-C4'-P energy: -24.876
tors. eta vs tors. theta energy: -41.793
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -515.095621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.095621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.188423 (E_RNA)
where:
Base-Base interactions energy: -379.377
where: short stacking energy: -134.194
Base-Backbone interact. energy: -0.711
local terms energy: -137.099697
where:
bonds (distance) C4'-P energy: -22.937
bonds (distance) P-C4' energy: -26.759
flat angles C4'-P-C4' energy: -24.648
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -39.853
Dist. restrs. and SS energy: 2.093 (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: 10
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -459.650617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.650617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.146258 (E_RNA)
where:
Base-Base interactions energy: -342.796
where: short stacking energy: -126.894
Base-Backbone interact. energy: 3.275
local terms energy: -127.625391
where:
bonds (distance) C4'-P energy: -25.532
bonds (distance) P-C4' energy: -27.905
flat angles C4'-P-C4' energy: -21.447
flat angles P-C4'-P energy: -20.104
tors. eta vs tors. theta energy: -32.637
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: 1, replica: 5
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -643.384330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.384330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.437735 (E_RNA)
where:
Base-Base interactions energy: -472.295
where: short stacking energy: -176.371
Base-Backbone interact. energy: -0.002
local terms energy: -171.140942
where:
bonds (distance) C4'-P energy: -30.747
bonds (distance) P-C4' energy: -32.601
flat angles C4'-P-C4' energy: -31.495
flat angles P-C4'-P energy: -25.499
tors. eta vs tors. theta energy: -50.799
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -628.244735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.244735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.336232 (E_RNA)
where:
Base-Base interactions energy: -463.268
where: short stacking energy: -175.294
Base-Backbone interact. energy: -0.324
local terms energy: -164.744900
where:
bonds (distance) C4'-P energy: -21.862
bonds (distance) P-C4' energy: -31.596
flat angles C4'-P-C4' energy: -34.849
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -53.497
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -621.120856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.120856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.282094 (E_RNA)
where:
Base-Base interactions energy: -454.796
where: short stacking energy: -174.298
Base-Backbone interact. energy: -0.059
local terms energy: -166.427280
where:
bonds (distance) C4'-P energy: -26.281
bonds (distance) P-C4' energy: -31.062
flat angles C4'-P-C4' energy: -34.818
flat angles P-C4'-P energy: -21.052
tors. eta vs tors. theta energy: -53.215
Dist. restrs. and SS energy: 0.161 (S_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: -626.170016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.170016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.382822 (E_RNA)
where:
Base-Base interactions energy: -454.165
where: short stacking energy: -177.372
Base-Backbone interact. energy: -0.278
local terms energy: -171.940290
where:
bonds (distance) C4'-P energy: -29.830
bonds (distance) P-C4' energy: -29.387
flat angles C4'-P-C4' energy: -34.589
flat angles P-C4'-P energy: -25.046
tors. eta vs tors. theta energy: -53.088
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -579.992207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.992207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.460990 (E_RNA)
where:
Base-Base interactions energy: -435.382
where: short stacking energy: -159.461
Base-Backbone interact. energy: 0.277
local terms energy: -145.355809
where:
bonds (distance) C4'-P energy: -20.882
bonds (distance) P-C4' energy: -25.966
flat angles C4'-P-C4' energy: -30.943
flat angles P-C4'-P energy: -24.993
tors. eta vs tors. theta energy: -42.572
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -580.063248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.063248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.403067 (E_RNA)
where:
Base-Base interactions energy: -433.223
where: short stacking energy: -161.536
Base-Backbone interact. energy: -0.023
local terms energy: -148.735947
where:
bonds (distance) C4'-P energy: -19.613
bonds (distance) P-C4' energy: -32.901
flat angles C4'-P-C4' energy: -33.072
flat angles P-C4'-P energy: -21.491
tors. eta vs tors. theta energy: -41.659
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -548.236319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.236319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.642084 (E_RNA)
where:
Base-Base interactions energy: -404.897
where: short stacking energy: -140.082
Base-Backbone interact. energy: 1.224
local terms energy: -144.969115
where:
bonds (distance) C4'-P energy: -17.474
bonds (distance) P-C4' energy: -30.056
flat angles C4'-P-C4' energy: -29.398
flat angles P-C4'-P energy: -25.298
tors. eta vs tors. theta energy: -42.742
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -527.590177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.590177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.018278 (E_RNA)
where:
Base-Base interactions energy: -394.018
where: short stacking energy: -151.356
Base-Backbone interact. energy: -1.352
local terms energy: -133.648229
where:
bonds (distance) C4'-P energy: -20.340
bonds (distance) P-C4' energy: -26.030
flat angles C4'-P-C4' energy: -31.396
flat angles P-C4'-P energy: -15.040
tors. eta vs tors. theta energy: -40.842
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -539.409660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.409660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.797645 (E_RNA)
where:
Base-Base interactions energy: -403.892
where: short stacking energy: -149.607
Base-Backbone interact. energy: -1.766
local terms energy: -136.139953
where:
bonds (distance) C4'-P energy: -24.056
bonds (distance) P-C4' energy: -28.762
flat angles C4'-P-C4' energy: -20.671
flat angles P-C4'-P energy: -21.308
tors. eta vs tors. theta energy: -41.343
Dist. restrs. and SS energy: 2.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -477.759970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.759970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.581853 (E_RNA)
where:
Base-Base interactions energy: -357.134
where: short stacking energy: -127.486
Base-Backbone interact. energy: 3.102
local terms energy: -126.550174
where:
bonds (distance) C4'-P energy: -24.315
bonds (distance) P-C4' energy: -30.558
flat angles C4'-P-C4' energy: -25.965
flat angles P-C4'-P energy: -16.662
tors. eta vs tors. theta energy: -29.050
Dist. restrs. and SS energy: 2.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -640.875782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.875782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.085847 (E_RNA)
where:
Base-Base interactions energy: -469.341
where: short stacking energy: -180.208
Base-Backbone interact. energy: -0.004
local terms energy: -171.741244
where:
bonds (distance) C4'-P energy: -27.232
bonds (distance) P-C4' energy: -33.249
flat angles C4'-P-C4' energy: -33.517
flat angles P-C4'-P energy: -24.080
tors. eta vs tors. theta energy: -53.664
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -636.421396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.421396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.600153 (E_RNA)
where:
Base-Base interactions energy: -470.739
where: short stacking energy: -181.332
Base-Backbone interact. energy: -0.003
local terms energy: -165.857742
where:
bonds (distance) C4'-P energy: -21.976
bonds (distance) P-C4' energy: -31.681
flat angles C4'-P-C4' energy: -34.809
flat angles P-C4'-P energy: -25.254
tors. eta vs tors. theta energy: -52.138
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -633.458559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.458559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.884696 (E_RNA)
where:
Base-Base interactions energy: -464.255
where: short stacking energy: -178.282
Base-Backbone interact. energy: -0.238
local terms energy: -169.391561
where:
bonds (distance) C4'-P energy: -27.682
bonds (distance) P-C4' energy: -28.664
flat angles C4'-P-C4' energy: -33.142
flat angles P-C4'-P energy: -26.148
tors. eta vs tors. theta energy: -53.756
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -620.642198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.642198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.940196 (E_RNA)
where:
Base-Base interactions energy: -452.693
where: short stacking energy: -172.068
Base-Backbone interact. energy: -0.000
local terms energy: -168.246601
where:
bonds (distance) C4'-P energy: -20.582
bonds (distance) P-C4' energy: -28.434
flat angles C4'-P-C4' energy: -36.383
flat angles P-C4'-P energy: -28.292
tors. eta vs tors. theta energy: -54.555
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -567.030836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.030836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.143594 (E_RNA)
where:
Base-Base interactions energy: -424.726
where: short stacking energy: -156.262
Base-Backbone interact. energy: 6.293
local terms energy: -149.298636
where:
bonds (distance) C4'-P energy: -23.548
bonds (distance) P-C4' energy: -24.763
flat angles C4'-P-C4' energy: -34.353
flat angles P-C4'-P energy: -24.750
tors. eta vs tors. theta energy: -41.885
Dist. restrs. and SS energy: 0.113 (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: 6
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -566.201162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.201162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.450215 (E_RNA)
where:
Base-Base interactions energy: -419.737
where: short stacking energy: -151.752
Base-Backbone interact. energy: 4.459
local terms energy: -151.171855
where:
bonds (distance) C4'-P energy: -25.353
bonds (distance) P-C4' energy: -28.076
flat angles C4'-P-C4' energy: -31.883
flat angles P-C4'-P energy: -23.630
tors. eta vs tors. theta energy: -42.229
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -546.203907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.203907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.558465 (E_RNA)
where:
Base-Base interactions energy: -410.278
where: short stacking energy: -142.271
Base-Backbone interact. energy: 4.035
local terms energy: -140.315393
where:
bonds (distance) C4'-P energy: -23.400
bonds (distance) P-C4' energy: -23.650
flat angles C4'-P-C4' energy: -30.360
flat angles P-C4'-P energy: -21.685
tors. eta vs tors. theta energy: -41.221
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -547.822278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.822278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.158533 (E_RNA)
where:
Base-Base interactions energy: -408.777
where: short stacking energy: -149.730
Base-Backbone interact. energy: 0.415
local terms energy: -139.797081
where:
bonds (distance) C4'-P energy: -21.215
bonds (distance) P-C4' energy: -21.912
flat angles C4'-P-C4' energy: -32.764
flat angles P-C4'-P energy: -22.666
tors. eta vs tors. theta energy: -41.239
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -511.897924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.897924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.726506 (E_RNA)
where:
Base-Base interactions energy: -376.608
where: short stacking energy: -138.625
Base-Backbone interact. energy: -0.384
local terms energy: -141.734144
where:
bonds (distance) C4'-P energy: -24.208
bonds (distance) P-C4' energy: -25.806
flat angles C4'-P-C4' energy: -29.373
flat angles P-C4'-P energy: -23.154
tors. eta vs tors. theta energy: -39.193
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: 10
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -453.641018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.641018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.555806 (E_RNA)
where:
Base-Base interactions energy: -347.075
where: short stacking energy: -130.397
Base-Backbone interact. energy: 1.469
local terms energy: -110.950524
where:
bonds (distance) C4'-P energy: -21.478
bonds (distance) P-C4' energy: -17.171
flat angles C4'-P-C4' energy: -26.250
flat angles P-C4'-P energy: -18.272
tors. eta vs tors. theta energy: -27.780
Dist. restrs. and SS energy: 2.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -635.871878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.871878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.156910 (E_RNA)
where:
Base-Base interactions energy: -462.028
where: short stacking energy: -181.741
Base-Backbone interact. energy: -0.005
local terms energy: -174.123146
where:
bonds (distance) C4'-P energy: -32.840
bonds (distance) P-C4' energy: -30.114
flat angles C4'-P-C4' energy: -35.074
flat angles P-C4'-P energy: -24.789
tors. eta vs tors. theta energy: -51.307
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -628.747526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.747526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.988967 (E_RNA)
where:
Base-Base interactions energy: -459.379
where: short stacking energy: -174.377
Base-Backbone interact. energy: -0.041
local terms energy: -169.569212
where:
bonds (distance) C4'-P energy: -27.734
bonds (distance) P-C4' energy: -29.417
flat angles C4'-P-C4' energy: -34.782
flat angles P-C4'-P energy: -25.737
tors. eta vs tors. theta energy: -51.900
Dist. restrs. and SS energy: 0.241 (S_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: -629.932845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.932845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.129247 (E_RNA)
where:
Base-Base interactions energy: -468.107
where: short stacking energy: -179.804
Base-Backbone interact. energy: -0.001
local terms energy: -162.021081
where:
bonds (distance) C4'-P energy: -31.809
bonds (distance) P-C4' energy: -25.983
flat angles C4'-P-C4' energy: -30.789
flat angles P-C4'-P energy: -19.992
tors. eta vs tors. theta energy: -53.448
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -621.869759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.869759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.352585 (E_RNA)
where:
Base-Base interactions energy: -461.619
where: short stacking energy: -181.652
Base-Backbone interact. energy: -0.156
local terms energy: -160.577251
where:
bonds (distance) C4'-P energy: -28.652
bonds (distance) P-C4' energy: -26.130
flat angles C4'-P-C4' energy: -32.748
flat angles P-C4'-P energy: -19.851
tors. eta vs tors. theta energy: -53.197
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -581.106830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.106830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.927497 (E_RNA)
where:
Base-Base interactions energy: -435.527
where: short stacking energy: -162.356
Base-Backbone interact. energy: -1.606
local terms energy: -146.134834
where:
bonds (distance) C4'-P energy: -29.284
bonds (distance) P-C4' energy: -25.934
flat angles C4'-P-C4' energy: -27.995
flat angles P-C4'-P energy: -20.880
tors. eta vs tors. theta energy: -42.042
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -573.814386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.814386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.202587 (E_RNA)
where:
Base-Base interactions energy: -429.000
where: short stacking energy: -157.347
Base-Backbone interact. energy: 0.731
local terms energy: -145.933646
where:
bonds (distance) C4'-P energy: -27.726
bonds (distance) P-C4' energy: -25.320
flat angles C4'-P-C4' energy: -30.092
flat angles P-C4'-P energy: -19.712
tors. eta vs tors. theta energy: -43.084
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -535.701773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.701773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.210455 (E_RNA)
where:
Base-Base interactions energy: -389.401
where: short stacking energy: -142.634
Base-Backbone interact. energy: -0.791
local terms energy: -147.018224
where:
bonds (distance) C4'-P energy: -28.162
bonds (distance) P-C4' energy: -31.981
flat angles C4'-P-C4' energy: -28.493
flat angles P-C4'-P energy: -19.152
tors. eta vs tors. theta energy: -39.231
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -516.915912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.915912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.604156 (E_RNA)
where:
Base-Base interactions energy: -389.787
where: short stacking energy: -139.904
Base-Backbone interact. energy: -0.324
local terms energy: -130.492932
where:
bonds (distance) C4'-P energy: -18.805
bonds (distance) P-C4' energy: -18.881
flat angles C4'-P-C4' energy: -32.604
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -39.247
Dist. restrs. and SS energy: 3.688 (S_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: 129
Temperature: 1.300000
Total energy: -538.191901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.191901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.722860 (E_RNA)
where:
Base-Base interactions energy: -407.929
where: short stacking energy: -158.608
Base-Backbone interact. energy: -0.664
local terms energy: -130.129401
where:
bonds (distance) C4'-P energy: -23.327
bonds (distance) P-C4' energy: -20.620
flat angles C4'-P-C4' energy: -27.043
flat angles P-C4'-P energy: -16.896
tors. eta vs tors. theta energy: -42.243
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -457.369581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.369581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.157969 (E_RNA)
where:
Base-Base interactions energy: -346.088
where: short stacking energy: -123.708
Base-Backbone interact. energy: 1.726
local terms energy: -114.796493
where:
bonds (distance) C4'-P energy: -23.934
bonds (distance) P-C4' energy: -26.910
flat angles C4'-P-C4' energy: -21.783
flat angles P-C4'-P energy: -15.061
tors. eta vs tors. theta energy: -27.109
Dist. restrs. and SS energy: 1.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -637.119560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.119560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.610556 (E_RNA)
where:
Base-Base interactions energy: -464.184
where: short stacking energy: -183.451
Base-Backbone interact. energy: -0.253
local terms energy: -173.173467
where:
bonds (distance) C4'-P energy: -31.316
bonds (distance) P-C4' energy: -30.879
flat angles C4'-P-C4' energy: -34.332
flat angles P-C4'-P energy: -23.506
tors. eta vs tors. theta energy: -53.141
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -636.010416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.010416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.144958 (E_RNA)
where:
Base-Base interactions energy: -460.164
where: short stacking energy: -175.314
Base-Backbone interact. energy: -0.007
local terms energy: -175.973475
where:
bonds (distance) C4'-P energy: -28.318
bonds (distance) P-C4' energy: -32.803
flat angles C4'-P-C4' energy: -35.829
flat angles P-C4'-P energy: -24.266
tors. eta vs tors. theta energy: -54.758
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -628.190209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.190209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.609832 (E_RNA)
where:
Base-Base interactions energy: -457.585
where: short stacking energy: -175.249
Base-Backbone interact. energy: -0.000
local terms energy: -171.024545
where:
bonds (distance) C4'-P energy: -30.567
bonds (distance) P-C4' energy: -27.577
flat angles C4'-P-C4' energy: -32.511
flat angles P-C4'-P energy: -27.861
tors. eta vs tors. theta energy: -52.509
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -630.572371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.572371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.617429 (E_RNA)
where:
Base-Base interactions energy: -458.595
where: short stacking energy: -170.478
Base-Backbone interact. energy: -0.291
local terms energy: -171.731912
where:
bonds (distance) C4'-P energy: -26.922
bonds (distance) P-C4' energy: -29.536
flat angles C4'-P-C4' energy: -34.920
flat angles P-C4'-P energy: -27.032
tors. eta vs tors. theta energy: -53.322
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -585.156262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.156262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.933664 (E_RNA)
where:
Base-Base interactions energy: -436.656
where: short stacking energy: -159.837
Base-Backbone interact. energy: 0.371
local terms energy: -149.648503
where:
bonds (distance) C4'-P energy: -24.650
bonds (distance) P-C4' energy: -27.011
flat angles C4'-P-C4' energy: -33.423
flat angles P-C4'-P energy: -22.467
tors. eta vs tors. theta energy: -42.097
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -566.655691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.655691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.164938 (E_RNA)
where:
Base-Base interactions energy: -427.275
where: short stacking energy: -158.319
Base-Backbone interact. energy: 2.107
local terms energy: -141.997242
where:
bonds (distance) C4'-P energy: -21.998
bonds (distance) P-C4' energy: -30.251
flat angles C4'-P-C4' energy: -27.232
flat angles P-C4'-P energy: -22.419
tors. eta vs tors. theta energy: -40.098
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -563.425181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.425181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.934797 (E_RNA)
where:
Base-Base interactions energy: -425.246
where: short stacking energy: -158.093
Base-Backbone interact. energy: 1.299
local terms energy: -140.987436
where:
bonds (distance) C4'-P energy: -22.010
bonds (distance) P-C4' energy: -19.671
flat angles C4'-P-C4' energy: -31.478
flat angles P-C4'-P energy: -24.478
tors. eta vs tors. theta energy: -43.350
Dist. restrs. and SS energy: 1.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -522.898487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.898487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.049604 (E_RNA)
where:
Base-Base interactions energy: -391.109
where: short stacking energy: -139.260
Base-Backbone interact. energy: 2.922
local terms energy: -135.861940
where:
bonds (distance) C4'-P energy: -28.613
bonds (distance) P-C4' energy: -17.480
flat angles C4'-P-C4' energy: -25.197
flat angles P-C4'-P energy: -23.308
tors. eta vs tors. theta energy: -41.265
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -461.205141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.205141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.408101 (E_RNA)
where:
Base-Base interactions energy: -339.152
where: short stacking energy: -116.809
Base-Backbone interact. energy: 6.613
local terms energy: -132.869331
where:
bonds (distance) C4'-P energy: -29.660
bonds (distance) P-C4' energy: -34.802
flat angles C4'-P-C4' energy: -22.723
flat angles P-C4'-P energy: -17.763
tors. eta vs tors. theta energy: -27.921
Dist. restrs. and SS energy: 4.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -526.608929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.608929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.918660 (E_RNA)
where:
Base-Base interactions energy: -405.688
where: short stacking energy: -140.303
Base-Backbone interact. energy: -0.546
local terms energy: -124.684729
where:
bonds (distance) C4'-P energy: -17.567
bonds (distance) P-C4' energy: -25.062
flat angles C4'-P-C4' energy: -24.218
flat angles P-C4'-P energy: -15.000
tors. eta vs tors. theta energy: -42.838
Dist. restrs. and SS energy: 4.310 (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: 5
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -634.297331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.297331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.389158 (E_RNA)
where:
Base-Base interactions energy: -461.497
where: short stacking energy: -175.272
Base-Backbone interact. energy: -0.003
local terms energy: -172.888795
where:
bonds (distance) C4'-P energy: -26.746
bonds (distance) P-C4' energy: -34.654
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -27.851
tors. eta vs tors. theta energy: -52.786
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -633.327227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.327227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.710639 (E_RNA)
where:
Base-Base interactions energy: -458.172
where: short stacking energy: -171.589
Base-Backbone interact. energy: -0.001
local terms energy: -175.538122
where:
bonds (distance) C4'-P energy: -35.995
bonds (distance) P-C4' energy: -29.302
flat angles C4'-P-C4' energy: -32.188
flat angles P-C4'-P energy: -25.757
tors. eta vs tors. theta energy: -52.296
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -629.641578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.641578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.848892 (E_RNA)
where:
Base-Base interactions energy: -463.033
where: short stacking energy: -176.597
Base-Backbone interact. energy: -0.281
local terms energy: -166.534506
where:
bonds (distance) C4'-P energy: -29.846
bonds (distance) P-C4' energy: -29.099
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -25.360
tors. eta vs tors. theta energy: -51.075
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -626.654102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.654102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.798364 (E_RNA)
where:
Base-Base interactions energy: -460.933
where: short stacking energy: -177.637
Base-Backbone interact. energy: -0.000
local terms energy: -165.865237
where:
bonds (distance) C4'-P energy: -29.583
bonds (distance) P-C4' energy: -22.089
flat angles C4'-P-C4' energy: -35.640
flat angles P-C4'-P energy: -26.048
tors. eta vs tors. theta energy: -52.506
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -575.365156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.365156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.592120 (E_RNA)
where:
Base-Base interactions energy: -419.933
where: short stacking energy: -151.498
Base-Backbone interact. energy: -0.846
local terms energy: -154.813178
where:
bonds (distance) C4'-P energy: -30.745
bonds (distance) P-C4' energy: -24.071
flat angles C4'-P-C4' energy: -33.323
flat angles P-C4'-P energy: -25.015
tors. eta vs tors. theta energy: -41.659
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -551.052871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.052871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.314486 (E_RNA)
where:
Base-Base interactions energy: -407.540
where: short stacking energy: -150.819
Base-Backbone interact. energy: -0.150
local terms energy: -143.624211
where:
bonds (distance) C4'-P energy: -26.464
bonds (distance) P-C4' energy: -23.066
flat angles C4'-P-C4' energy: -32.180
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -39.384
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -562.516626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.516626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.165382 (E_RNA)
where:
Base-Base interactions energy: -410.270
where: short stacking energy: -150.799
Base-Backbone interact. energy: -0.186
local terms energy: -152.709612
where:
bonds (distance) C4'-P energy: -24.949
bonds (distance) P-C4' energy: -27.242
flat angles C4'-P-C4' energy: -32.979
flat angles P-C4'-P energy: -24.754
tors. eta vs tors. theta energy: -42.785
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -530.055678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.055678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.863048 (E_RNA)
where:
Base-Base interactions energy: -395.949
where: short stacking energy: -147.440
Base-Backbone interact. energy: 1.502
local terms energy: -138.415786
where:
bonds (distance) C4'-P energy: -24.880
bonds (distance) P-C4' energy: -22.475
flat angles C4'-P-C4' energy: -31.340
flat angles P-C4'-P energy: -19.169
tors. eta vs tors. theta energy: -40.552
Dist. restrs. and SS energy: 2.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -452.523879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.523879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.132837 (E_RNA)
where:
Base-Base interactions energy: -347.529
where: short stacking energy: -116.468
Base-Backbone interact. energy: -1.187
local terms energy: -111.416635
where:
bonds (distance) C4'-P energy: -24.936
bonds (distance) P-C4' energy: -15.964
flat angles C4'-P-C4' energy: -22.297
flat angles P-C4'-P energy: -22.589
tors. eta vs tors. theta energy: -25.630
Dist. restrs. and SS energy: 7.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -542.666901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.666901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.528204 (E_RNA)
where:
Base-Base interactions energy: -411.669
where: short stacking energy: -150.206
Base-Backbone interact. energy: 2.727
local terms energy: -136.586222
where:
bonds (distance) C4'-P energy: -18.433
bonds (distance) P-C4' energy: -26.833
flat angles C4'-P-C4' energy: -26.426
flat angles P-C4'-P energy: -24.760
tors. eta vs tors. theta energy: -40.134
Dist. restrs. and SS energy: 2.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -646.861829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.861829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.293019 (E_RNA)
where:
Base-Base interactions energy: -469.698
where: short stacking energy: -183.223
Base-Backbone interact. energy: -0.000
local terms energy: -177.595000
where:
bonds (distance) C4'-P energy: -31.332
bonds (distance) P-C4' energy: -29.336
flat angles C4'-P-C4' energy: -35.137
flat angles P-C4'-P energy: -28.473
tors. eta vs tors. theta energy: -53.317
Dist. restrs. and SS energy: 0.431 (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: 5
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -637.068144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.068144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.181403 (E_RNA)
where:
Base-Base interactions energy: -469.511
where: short stacking energy: -184.896
Base-Backbone interact. energy: -0.002
local terms energy: -167.668629
where:
bonds (distance) C4'-P energy: -24.724
bonds (distance) P-C4' energy: -33.428
flat angles C4'-P-C4' energy: -33.958
flat angles P-C4'-P energy: -23.942
tors. eta vs tors. theta energy: -51.617
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -628.541427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.541427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.725366 (E_RNA)
where:
Base-Base interactions energy: -466.883
where: short stacking energy: -177.913
Base-Backbone interact. energy: -0.004
local terms energy: -161.838357
where:
bonds (distance) C4'-P energy: -21.758
bonds (distance) P-C4' energy: -31.541
flat angles C4'-P-C4' energy: -31.200
flat angles P-C4'-P energy: -26.609
tors. eta vs tors. theta energy: -50.730
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -617.506568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.506568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.727374 (E_RNA)
where:
Base-Base interactions energy: -459.646
where: short stacking energy: -173.433
Base-Backbone interact. energy: -0.211
local terms energy: -157.869944
where:
bonds (distance) C4'-P energy: -20.202
bonds (distance) P-C4' energy: -27.635
flat angles C4'-P-C4' energy: -32.126
flat angles P-C4'-P energy: -25.993
tors. eta vs tors. theta energy: -51.914
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -556.017482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.017482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.367068 (E_RNA)
where:
Base-Base interactions energy: -423.446
where: short stacking energy: -157.475
Base-Backbone interact. energy: -0.684
local terms energy: -133.237404
where:
bonds (distance) C4'-P energy: -16.944
bonds (distance) P-C4' energy: -27.792
flat angles C4'-P-C4' energy: -26.041
flat angles P-C4'-P energy: -21.029
tors. eta vs tors. theta energy: -41.431
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -576.691704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.691704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.029565 (E_RNA)
where:
Base-Base interactions energy: -432.312
where: short stacking energy: -158.406
Base-Backbone interact. energy: -0.937
local terms energy: -144.193637
where:
bonds (distance) C4'-P energy: -21.326
bonds (distance) P-C4' energy: -29.602
flat angles C4'-P-C4' energy: -30.264
flat angles P-C4'-P energy: -24.240
tors. eta vs tors. theta energy: -38.761
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -559.263268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.263268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.262019 (E_RNA)
where:
Base-Base interactions energy: -408.248
where: short stacking energy: -148.736
Base-Backbone interact. energy: -1.353
local terms energy: -150.661027
where:
bonds (distance) C4'-P energy: -23.571
bonds (distance) P-C4' energy: -32.177
flat angles C4'-P-C4' energy: -34.277
flat angles P-C4'-P energy: -18.879
tors. eta vs tors. theta energy: -41.757
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -563.180660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.180660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.392857 (E_RNA)
where:
Base-Base interactions energy: -431.381
where: short stacking energy: -159.390
Base-Backbone interact. energy: -0.763
local terms energy: -131.248820
where:
bonds (distance) C4'-P energy: -14.745
bonds (distance) P-C4' energy: -19.747
flat angles C4'-P-C4' energy: -31.858
flat angles P-C4'-P energy: -22.684
tors. eta vs tors. theta energy: -42.215
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -530.916889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.916889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.879543 (E_RNA)
where:
Base-Base interactions energy: -385.372
where: short stacking energy: -138.837
Base-Backbone interact. energy: 0.098
local terms energy: -146.606326
where:
bonds (distance) C4'-P energy: -22.467
bonds (distance) P-C4' energy: -25.859
flat angles C4'-P-C4' energy: -29.787
flat angles P-C4'-P energy: -21.409
tors. eta vs tors. theta energy: -47.085
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -476.677165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.677165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.186678 (E_RNA)
where:
Base-Base interactions energy: -362.093
where: short stacking energy: -120.060
Base-Backbone interact. energy: 1.405
local terms energy: -117.498528
where:
bonds (distance) C4'-P energy: -18.296
bonds (distance) P-C4' energy: -27.505
flat angles C4'-P-C4' energy: -27.193
flat angles P-C4'-P energy: -16.951
tors. eta vs tors. theta energy: -27.554
Dist. restrs. and SS energy: 1.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -642.531753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.531753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.677689 (E_RNA)
where:
Base-Base interactions energy: -475.563
where: short stacking energy: -181.121
Base-Backbone interact. energy: -0.001
local terms energy: -167.113663
where:
bonds (distance) C4'-P energy: -30.939
bonds (distance) P-C4' energy: -21.732
flat angles C4'-P-C4' energy: -35.587
flat angles P-C4'-P energy: -24.269
tors. eta vs tors. theta energy: -54.588
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -639.129831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.129831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.428686 (E_RNA)
where:
Base-Base interactions energy: -473.540
where: short stacking energy: -181.838
Base-Backbone interact. energy: -0.004
local terms energy: -165.885436
where:
bonds (distance) C4'-P energy: -30.411
bonds (distance) P-C4' energy: -24.903
flat angles C4'-P-C4' energy: -28.777
flat angles P-C4'-P energy: -27.993
tors. eta vs tors. theta energy: -53.802
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -622.244263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.244263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.707267 (E_RNA)
where:
Base-Base interactions energy: -461.625
where: short stacking energy: -176.530
Base-Backbone interact. energy: -0.047
local terms energy: -161.035697
where:
bonds (distance) C4'-P energy: -29.048
bonds (distance) P-C4' energy: -24.595
flat angles C4'-P-C4' energy: -34.548
flat angles P-C4'-P energy: -21.524
tors. eta vs tors. theta energy: -51.322
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -622.245073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.245073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.714700 (E_RNA)
where:
Base-Base interactions energy: -456.580
where: short stacking energy: -177.725
Base-Backbone interact. energy: -0.004
local terms energy: -166.130338
where:
bonds (distance) C4'-P energy: -27.478
bonds (distance) P-C4' energy: -29.250
flat angles C4'-P-C4' energy: -30.721
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -54.493
Dist. restrs. and SS energy: 0.470 (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: 3
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -556.422960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.422960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.507636 (E_RNA)
where:
Base-Base interactions energy: -408.851
where: short stacking energy: -149.028
Base-Backbone interact. energy: 0.539
local terms energy: -149.195710
where:
bonds (distance) C4'-P energy: -30.632
bonds (distance) P-C4' energy: -30.273
flat angles C4'-P-C4' energy: -22.866
flat angles P-C4'-P energy: -24.037
tors. eta vs tors. theta energy: -41.388
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -574.615191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.615191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.981508 (E_RNA)
where:
Base-Base interactions energy: -423.140
where: short stacking energy: -156.223
Base-Backbone interact. energy: -1.720
local terms energy: -150.369016
where:
bonds (distance) C4'-P energy: -32.254
bonds (distance) P-C4' energy: -28.080
flat angles C4'-P-C4' energy: -31.073
flat angles P-C4'-P energy: -20.483
tors. eta vs tors. theta energy: -38.479
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -534.662919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.662919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.541821 (E_RNA)
where:
Base-Base interactions energy: -398.378
where: short stacking energy: -145.340
Base-Backbone interact. energy: -1.014
local terms energy: -136.150398
where:
bonds (distance) C4'-P energy: -20.018
bonds (distance) P-C4' energy: -30.774
flat angles C4'-P-C4' energy: -26.133
flat angles P-C4'-P energy: -16.872
tors. eta vs tors. theta energy: -42.353
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -543.915896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.915896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.472170 (E_RNA)
where:
Base-Base interactions energy: -403.729
where: short stacking energy: -152.102
Base-Backbone interact. energy: -0.115
local terms energy: -141.628074
where:
bonds (distance) C4'-P energy: -28.680
bonds (distance) P-C4' energy: -25.998
flat angles C4'-P-C4' energy: -30.488
flat angles P-C4'-P energy: -12.426
tors. eta vs tors. theta energy: -44.037
Dist. restrs. and SS energy: 1.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -537.858945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.858945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.048707 (E_RNA)
where:
Base-Base interactions energy: -394.210
where: short stacking energy: -154.924
Base-Backbone interact. energy: 0.152
local terms energy: -145.212963
where:
bonds (distance) C4'-P energy: -28.358
bonds (distance) P-C4' energy: -25.930
flat angles C4'-P-C4' energy: -28.883
flat angles P-C4'-P energy: -21.298
tors. eta vs tors. theta energy: -40.745
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -452.798881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.798881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.441711 (E_RNA)
where:
Base-Base interactions energy: -339.757
where: short stacking energy: -127.990
Base-Backbone interact. energy: 0.009
local terms energy: -117.693742
where:
bonds (distance) C4'-P energy: -27.139
bonds (distance) P-C4' energy: -22.371
flat angles C4'-P-C4' energy: -20.228
flat angles P-C4'-P energy: -15.528
tors. eta vs tors. theta energy: -32.428
Dist. restrs. and SS energy: 4.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -635.786046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.786046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.093826 (E_RNA)
where:
Base-Base interactions energy: -464.579
where: short stacking energy: -176.954
Base-Backbone interact. energy: -0.000
local terms energy: -171.513978
where:
bonds (distance) C4'-P energy: -28.716
bonds (distance) P-C4' energy: -24.998
flat angles C4'-P-C4' energy: -36.259
flat angles P-C4'-P energy: -27.422
tors. eta vs tors. theta energy: -54.119
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -636.195588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.195588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.455145 (E_RNA)
where:
Base-Base interactions energy: -466.548
where: short stacking energy: -175.827
Base-Backbone interact. energy: -0.001
local terms energy: -169.906234
where:
bonds (distance) C4'-P energy: -28.058
bonds (distance) P-C4' energy: -28.790
flat angles C4'-P-C4' energy: -33.703
flat angles P-C4'-P energy: -24.295
tors. eta vs tors. theta energy: -55.061
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -622.952683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.952683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.408009 (E_RNA)
where:
Base-Base interactions energy: -456.004
where: short stacking energy: -175.248
Base-Backbone interact. energy: -0.075
local terms energy: -167.328928
where:
bonds (distance) C4'-P energy: -22.891
bonds (distance) P-C4' energy: -33.626
flat angles C4'-P-C4' energy: -33.829
flat angles P-C4'-P energy: -24.742
tors. eta vs tors. theta energy: -52.241
Dist. restrs. and SS energy: 0.455 (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: 4
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -619.451747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.451747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.657715 (E_RNA)
where:
Base-Base interactions energy: -450.911
where: short stacking energy: -171.082
Base-Backbone interact. energy: -0.001
local terms energy: -168.746415
where:
bonds (distance) C4'-P energy: -28.429
bonds (distance) P-C4' energy: -27.299
flat angles C4'-P-C4' energy: -33.419
flat angles P-C4'-P energy: -26.673
tors. eta vs tors. theta energy: -52.927
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -561.677882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.677882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.179733 (E_RNA)
where:
Base-Base interactions energy: -406.346
where: short stacking energy: -150.535
Base-Backbone interact. energy: -0.380
local terms energy: -156.454307
where:
bonds (distance) C4'-P energy: -25.622
bonds (distance) P-C4' energy: -29.552
flat angles C4'-P-C4' energy: -33.295
flat angles P-C4'-P energy: -24.160
tors. eta vs tors. theta energy: -43.825
Dist. restrs. and SS energy: 1.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -543.550511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.550511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.402555 (E_RNA)
where:
Base-Base interactions energy: -404.939
where: short stacking energy: -146.586
Base-Backbone interact. energy: 0.077
local terms energy: -139.540307
where:
bonds (distance) C4'-P energy: -24.733
bonds (distance) P-C4' energy: -21.071
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -22.329
tors. eta vs tors. theta energy: -40.914
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -568.002261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.002261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.629807 (E_RNA)
where:
Base-Base interactions energy: -408.393
where: short stacking energy: -154.546
Base-Backbone interact. energy: -1.201
local terms energy: -159.036097
where:
bonds (distance) C4'-P energy: -32.458
bonds (distance) P-C4' energy: -29.211
flat angles C4'-P-C4' energy: -32.436
flat angles P-C4'-P energy: -23.190
tors. eta vs tors. theta energy: -41.741
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -542.537909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.537909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.620826 (E_RNA)
where:
Base-Base interactions energy: -405.710
where: short stacking energy: -150.659
Base-Backbone interact. energy: -1.198
local terms energy: -139.713051
where:
bonds (distance) C4'-P energy: -24.921
bonds (distance) P-C4' energy: -28.065
flat angles C4'-P-C4' energy: -25.039
flat angles P-C4'-P energy: -24.709
tors. eta vs tors. theta energy: -36.980
Dist. restrs. and SS energy: 4.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -537.211238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.211238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.733307 (E_RNA)
where:
Base-Base interactions energy: -400.552
where: short stacking energy: -146.883
Base-Backbone interact. energy: 0.583
local terms energy: -141.040315
where:
bonds (distance) C4'-P energy: -25.304
bonds (distance) P-C4' energy: -26.130
flat angles C4'-P-C4' energy: -31.194
flat angles P-C4'-P energy: -15.691
tors. eta vs tors. theta energy: -42.722
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.276 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -446.947537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.947537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.396973 (E_RNA)
where:
Base-Base interactions energy: -340.990
where: short stacking energy: -119.751
Base-Backbone interact. energy: -0.862
local terms energy: -108.544786
where:
bonds (distance) C4'-P energy: -22.500
bonds (distance) P-C4' energy: -14.992
flat angles C4'-P-C4' energy: -21.999
flat angles P-C4'-P energy: -19.684
tors. eta vs tors. theta energy: -29.370
Dist. restrs. and SS energy: 3.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -639.890866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.890866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.223077 (E_RNA)
where:
Base-Base interactions energy: -465.667
where: short stacking energy: -180.156
Base-Backbone interact. energy: -0.001
local terms energy: -174.554482
where:
bonds (distance) C4'-P energy: -32.045
bonds (distance) P-C4' energy: -29.839
flat angles C4'-P-C4' energy: -34.749
flat angles P-C4'-P energy: -23.934
tors. eta vs tors. theta energy: -53.988
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -628.067898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.067898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.450692 (E_RNA)
where:
Base-Base interactions energy: -454.938
where: short stacking energy: -175.276
Base-Backbone interact. energy: -0.074
local terms energy: -173.438513
where:
bonds (distance) C4'-P energy: -27.976
bonds (distance) P-C4' energy: -29.795
flat angles C4'-P-C4' energy: -36.179
flat angles P-C4'-P energy: -28.709
tors. eta vs tors. theta energy: -50.780
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -631.681014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.681014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.858519 (E_RNA)
where:
Base-Base interactions energy: -461.181
where: short stacking energy: -176.503
Base-Backbone interact. energy: -0.001
local terms energy: -170.676550
where:
bonds (distance) C4'-P energy: -31.701
bonds (distance) P-C4' energy: -23.364
flat angles C4'-P-C4' energy: -34.396
flat angles P-C4'-P energy: -27.840
tors. eta vs tors. theta energy: -53.375
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -617.504577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.504577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.985878 (E_RNA)
where:
Base-Base interactions energy: -450.954
where: short stacking energy: -169.007
Base-Backbone interact. energy: -0.212
local terms energy: -166.820478
where:
bonds (distance) C4'-P energy: -26.807
bonds (distance) P-C4' energy: -29.438
flat angles C4'-P-C4' energy: -31.961
flat angles P-C4'-P energy: -27.190
tors. eta vs tors. theta energy: -51.424
Dist. restrs. and SS energy: 0.481 (S_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: 135
Temperature: 1.100000
Total energy: -567.176913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.176913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.708599 (E_RNA)
where:
Base-Base interactions energy: -426.624
where: short stacking energy: -156.453
Base-Backbone interact. energy: 1.318
local terms energy: -142.402548
where:
bonds (distance) C4'-P energy: -23.686
bonds (distance) P-C4' energy: -24.443
flat angles C4'-P-C4' energy: -31.190
flat angles P-C4'-P energy: -22.092
tors. eta vs tors. theta energy: -40.991
Dist. restrs. and SS energy: 0.532 (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: 7
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -565.578805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.578805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.061266 (E_RNA)
where:
Base-Base interactions energy: -426.617
where: short stacking energy: -159.572
Base-Backbone interact. energy: 0.347
local terms energy: -140.755065
where:
bonds (distance) C4'-P energy: -22.287
bonds (distance) P-C4' energy: -25.165
flat angles C4'-P-C4' energy: -32.248
flat angles P-C4'-P energy: -21.558
tors. eta vs tors. theta energy: -39.497
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -560.131477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.131477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.406545 (E_RNA)
where:
Base-Base interactions energy: -425.114
where: short stacking energy: -154.249
Base-Backbone interact. energy: 0.191
local terms energy: -135.483735
where:
bonds (distance) C4'-P energy: -15.061
bonds (distance) P-C4' energy: -24.000
flat angles C4'-P-C4' energy: -33.188
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -42.238
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -549.295993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.295993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.039266 (E_RNA)
where:
Base-Base interactions energy: -413.256
where: short stacking energy: -155.421
Base-Backbone interact. energy: 0.870
local terms energy: -137.948752
where:
bonds (distance) C4'-P energy: -27.268
bonds (distance) P-C4' energy: -20.706
flat angles C4'-P-C4' energy: -29.425
flat angles P-C4'-P energy: -20.476
tors. eta vs tors. theta energy: -40.073
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -536.096180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.096180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.833186 (E_RNA)
where:
Base-Base interactions energy: -411.668
where: short stacking energy: -150.214
Base-Backbone interact. energy: 5.267
local terms energy: -130.432565
where:
bonds (distance) C4'-P energy: -19.020
bonds (distance) P-C4' energy: -22.391
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -18.739
tors. eta vs tors. theta energy: -38.564
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -446.078021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.078021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.136519 (E_RNA)
where:
Base-Base interactions energy: -354.870
where: short stacking energy: -126.783
Base-Backbone interact. energy: 0.434
local terms energy: -94.700478
where:
bonds (distance) C4'-P energy: -19.274
bonds (distance) P-C4' energy: -21.908
flat angles C4'-P-C4' energy: -14.592
flat angles P-C4'-P energy: -14.096
tors. eta vs tors. theta energy: -24.830
Dist. restrs. and SS energy: 3.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -639.772944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.772944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.190004 (E_RNA)
where:
Base-Base interactions energy: -469.084
where: short stacking energy: -179.886
Base-Backbone interact. energy: -0.001
local terms energy: -171.780904
where:
bonds (distance) C4'-P energy: -28.727
bonds (distance) P-C4' energy: -26.854
flat angles C4'-P-C4' energy: -32.966
flat angles P-C4'-P energy: -30.232
tors. eta vs tors. theta energy: -53.001
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -633.259793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.259793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.617100 (E_RNA)
where:
Base-Base interactions energy: -461.401
where: short stacking energy: -176.869
Base-Backbone interact. energy: -0.587
local terms energy: -171.629049
where:
bonds (distance) C4'-P energy: -29.386
bonds (distance) P-C4' energy: -29.462
flat angles C4'-P-C4' energy: -35.019
flat angles P-C4'-P energy: -25.158
tors. eta vs tors. theta energy: -52.604
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -627.103931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.103931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.335985 (E_RNA)
where:
Base-Base interactions energy: -461.666
where: short stacking energy: -174.691
Base-Backbone interact. energy: -0.001
local terms energy: -165.668812
where:
bonds (distance) C4'-P energy: -29.022
bonds (distance) P-C4' energy: -22.336
flat angles C4'-P-C4' energy: -35.783
flat angles P-C4'-P energy: -26.618
tors. eta vs tors. theta energy: -51.909
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -613.929036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.929036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.692000 (E_RNA)
where:
Base-Base interactions energy: -454.124
where: short stacking energy: -175.490
Base-Backbone interact. energy: -0.197
local terms energy: -163.632285
where:
bonds (distance) C4'-P energy: -27.946
bonds (distance) P-C4' energy: -24.640
flat angles C4'-P-C4' energy: -33.946
flat angles P-C4'-P energy: -26.924
tors. eta vs tors. theta energy: -50.176
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.261 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -573.526559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.526559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.806160 (E_RNA)
where:
Base-Base interactions energy: -422.759
where: short stacking energy: -158.535
Base-Backbone interact. energy: -0.017
local terms energy: -151.868380
where:
bonds (distance) C4'-P energy: -26.504
bonds (distance) P-C4' energy: -27.727
flat angles C4'-P-C4' energy: -34.714
flat angles P-C4'-P energy: -21.550
tors. eta vs tors. theta energy: -41.373
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -555.645023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.645023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.057596 (E_RNA)
where:
Base-Base interactions energy: -417.438
where: short stacking energy: -149.330
Base-Backbone interact. energy: 0.764
local terms energy: -139.382954
where:
bonds (distance) C4'-P energy: -23.903
bonds (distance) P-C4' energy: -27.762
flat angles C4'-P-C4' energy: -29.344
flat angles P-C4'-P energy: -19.768
tors. eta vs tors. theta energy: -38.606
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -540.833659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.833659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.452633 (E_RNA)
where:
Base-Base interactions energy: -417.310
where: short stacking energy: -157.065
Base-Backbone interact. energy: -2.147
local terms energy: -122.469173
where:
bonds (distance) C4'-P energy: -18.288
bonds (distance) P-C4' energy: -13.651
flat angles C4'-P-C4' energy: -32.554
flat angles P-C4'-P energy: -17.609
tors. eta vs tors. theta energy: -40.367
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -546.304362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.304362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.474519 (E_RNA)
where:
Base-Base interactions energy: -412.137
where: short stacking energy: -147.276
Base-Backbone interact. energy: 0.389
local terms energy: -134.726726
where:
bonds (distance) C4'-P energy: -14.511
bonds (distance) P-C4' energy: -26.468
flat angles C4'-P-C4' energy: -30.268
flat angles P-C4'-P energy: -20.346
tors. eta vs tors. theta energy: -43.134
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -525.158635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.158635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.952063 (E_RNA)
where:
Base-Base interactions energy: -400.364
where: short stacking energy: -140.145
Base-Backbone interact. energy: 2.538
local terms energy: -128.126002
where:
bonds (distance) C4'-P energy: -20.699
bonds (distance) P-C4' energy: -23.812
flat angles C4'-P-C4' energy: -26.882
flat angles P-C4'-P energy: -17.297
tors. eta vs tors. theta energy: -39.436
Dist. restrs. and SS energy: 0.793 (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: 10
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -444.819901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.819901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.863660 (E_RNA)
where:
Base-Base interactions energy: -333.603
where: short stacking energy: -122.696
Base-Backbone interact. energy: 1.687
local terms energy: -116.947250
where:
bonds (distance) C4'-P energy: -29.330
bonds (distance) P-C4' energy: -18.893
flat angles C4'-P-C4' energy: -23.898
flat angles P-C4'-P energy: -16.069
tors. eta vs tors. theta energy: -28.757
Dist. restrs. and SS energy: 4.044 (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: 2
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -642.062413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.062413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.110440 (E_RNA)
where:
Base-Base interactions energy: -471.754
where: short stacking energy: -177.146
Base-Backbone interact. energy: -0.423
local terms energy: -170.533661
where:
bonds (distance) C4'-P energy: -28.004
bonds (distance) P-C4' energy: -31.481
flat angles C4'-P-C4' energy: -32.742
flat angles P-C4'-P energy: -25.940
tors. eta vs tors. theta energy: -52.367
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -630.009884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.009884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.204106 (E_RNA)
where:
Base-Base interactions energy: -464.586
where: short stacking energy: -175.776
Base-Backbone interact. energy: -0.077
local terms energy: -165.541591
where:
bonds (distance) C4'-P energy: -25.336
bonds (distance) P-C4' energy: -33.260
flat angles C4'-P-C4' energy: -32.257
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -52.249
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -626.960520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.960520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.262805 (E_RNA)
where:
Base-Base interactions energy: -463.524
where: short stacking energy: -177.914
Base-Backbone interact. energy: -0.002
local terms energy: -163.737120
where:
bonds (distance) C4'-P energy: -27.111
bonds (distance) P-C4' energy: -20.806
flat angles C4'-P-C4' energy: -36.013
flat angles P-C4'-P energy: -26.987
tors. eta vs tors. theta energy: -52.820
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -612.909133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.909133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.394294 (E_RNA)
where:
Base-Base interactions energy: -446.057
where: short stacking energy: -165.266
Base-Backbone interact. energy: -0.008
local terms energy: -169.964172
where:
bonds (distance) C4'-P energy: -29.938
bonds (distance) P-C4' energy: -26.631
flat angles C4'-P-C4' energy: -35.550
flat angles P-C4'-P energy: -24.856
tors. eta vs tors. theta energy: -52.989
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.635 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -569.063969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.063969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.246824 (E_RNA)
where:
Base-Base interactions energy: -421.016
where: short stacking energy: -149.404
Base-Backbone interact. energy: 3.134
local terms energy: -154.772171
where:
bonds (distance) C4'-P energy: -27.964
bonds (distance) P-C4' energy: -30.152
flat angles C4'-P-C4' energy: -31.684
flat angles P-C4'-P energy: -23.690
tors. eta vs tors. theta energy: -41.283
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -537.798716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.798716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.697100 (E_RNA)
where:
Base-Base interactions energy: -402.254
where: short stacking energy: -151.874
Base-Backbone interact. energy: 2.762
local terms energy: -142.205235
where:
bonds (distance) C4'-P energy: -23.931
bonds (distance) P-C4' energy: -28.193
flat angles C4'-P-C4' energy: -30.948
flat angles P-C4'-P energy: -20.286
tors. eta vs tors. theta energy: -38.846
Dist. restrs. and SS energy: 3.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -573.420817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.420817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.064055 (E_RNA)
where:
Base-Base interactions energy: -424.190
where: short stacking energy: -154.464
Base-Backbone interact. energy: 1.273
local terms energy: -151.147330
where:
bonds (distance) C4'-P energy: -21.099
bonds (distance) P-C4' energy: -26.945
flat angles C4'-P-C4' energy: -33.535
flat angles P-C4'-P energy: -27.222
tors. eta vs tors. theta energy: -42.347
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -531.245585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.245585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.999659 (E_RNA)
where:
Base-Base interactions energy: -406.713
where: short stacking energy: -150.837
Base-Backbone interact. energy: 3.130
local terms energy: -128.416740
where:
bonds (distance) C4'-P energy: -25.437
bonds (distance) P-C4' energy: -22.956
flat angles C4'-P-C4' energy: -21.510
flat angles P-C4'-P energy: -17.749
tors. eta vs tors. theta energy: -40.765
Dist. restrs. and SS energy: 0.754 (S_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: 137
Temperature: 1.300000
Total energy: -541.423691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.423691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.693605 (E_RNA)
where:
Base-Base interactions energy: -390.281
where: short stacking energy: -139.355
Base-Backbone interact. energy: -0.603
local terms energy: -150.810115
where:
bonds (distance) C4'-P energy: -25.790
bonds (distance) P-C4' energy: -26.625
flat angles C4'-P-C4' energy: -31.708
flat angles P-C4'-P energy: -25.963
tors. eta vs tors. theta energy: -40.724
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -435.553076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.553076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.756354 (E_RNA)
where:
Base-Base interactions energy: -333.032
where: short stacking energy: -122.622
Base-Backbone interact. energy: 1.115
local terms energy: -106.839332
where:
bonds (distance) C4'-P energy: -16.910
bonds (distance) P-C4' energy: -22.301
flat angles C4'-P-C4' energy: -26.101
flat angles P-C4'-P energy: -16.065
tors. eta vs tors. theta energy: -25.462
Dist. restrs. and SS energy: 3.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -641.062562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.062562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.333864 (E_RNA)
where:
Base-Base interactions energy: -471.245
where: short stacking energy: -178.880
Base-Backbone interact. energy: -0.006
local terms energy: -170.082559
where:
bonds (distance) C4'-P energy: -23.440
bonds (distance) P-C4' energy: -32.174
flat angles C4'-P-C4' energy: -34.963
flat angles P-C4'-P energy: -25.108
tors. eta vs tors. theta energy: -54.397
Dist. restrs. and SS energy: 0.271 (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: 2
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -627.305526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.305526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.427671 (E_RNA)
where:
Base-Base interactions energy: -462.628
where: short stacking energy: -175.387
Base-Backbone interact. energy: -0.006
local terms energy: -166.987860
where:
bonds (distance) C4'-P energy: -32.132
bonds (distance) P-C4' energy: -33.580
flat angles C4'-P-C4' energy: -28.459
flat angles P-C4'-P energy: -22.157
tors. eta vs tors. theta energy: -50.659
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -616.712652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.712652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.206838 (E_RNA)
where:
Base-Base interactions energy: -455.762
where: short stacking energy: -170.772
Base-Backbone interact. energy: -0.002
local terms energy: -161.443268
where:
bonds (distance) C4'-P energy: -26.369
bonds (distance) P-C4' energy: -30.035
flat angles C4'-P-C4' energy: -31.974
flat angles P-C4'-P energy: -22.150
tors. eta vs tors. theta energy: -50.915
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -619.420987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.420987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.738706 (E_RNA)
where:
Base-Base interactions energy: -449.771
where: short stacking energy: -166.450
Base-Backbone interact. energy: -0.239
local terms energy: -169.728122
where:
bonds (distance) C4'-P energy: -30.748
bonds (distance) P-C4' energy: -33.573
flat angles C4'-P-C4' energy: -28.908
flat angles P-C4'-P energy: -26.725
tors. eta vs tors. theta energy: -49.774
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -559.925280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.925280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.545739 (E_RNA)
where:
Base-Base interactions energy: -409.832
where: short stacking energy: -154.453
Base-Backbone interact. energy: -0.406
local terms energy: -151.307756
where:
bonds (distance) C4'-P energy: -24.550
bonds (distance) P-C4' energy: -28.733
flat angles C4'-P-C4' energy: -32.550
flat angles P-C4'-P energy: -23.021
tors. eta vs tors. theta energy: -42.454
Dist. restrs. and SS energy: 1.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -569.279159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.279159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.872786 (E_RNA)
where:
Base-Base interactions energy: -428.008
where: short stacking energy: -160.562
Base-Backbone interact. energy: 1.002
local terms energy: -143.391548
where:
bonds (distance) C4'-P energy: -27.462
bonds (distance) P-C4' energy: -25.855
flat angles C4'-P-C4' energy: -29.045
flat angles P-C4'-P energy: -22.434
tors. eta vs tors. theta energy: -38.595
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -545.080365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.080365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.886373 (E_RNA)
where:
Base-Base interactions energy: -410.252
where: short stacking energy: -149.039
Base-Backbone interact. energy: 1.417
local terms energy: -137.051488
where:
bonds (distance) C4'-P energy: -23.838
bonds (distance) P-C4' energy: -18.748
flat angles C4'-P-C4' energy: -35.434
flat angles P-C4'-P energy: -18.772
tors. eta vs tors. theta energy: -40.259
Dist. restrs. and SS energy: 0.806 (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: 1
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -529.467991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.467991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.915875 (E_RNA)
where:
Base-Base interactions energy: -397.614
where: short stacking energy: -141.038
Base-Backbone interact. energy: 2.789
local terms energy: -135.090663
where:
bonds (distance) C4'-P energy: -22.371
bonds (distance) P-C4' energy: -25.050
flat angles C4'-P-C4' energy: -26.772
flat angles P-C4'-P energy: -22.403
tors. eta vs tors. theta energy: -38.495
Dist. restrs. and SS energy: 0.448 (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: 9
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -545.920935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.920935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.372386 (E_RNA)
where:
Base-Base interactions energy: -415.116
where: short stacking energy: -154.757
Base-Backbone interact. energy: -0.687
local terms energy: -130.568698
where:
bonds (distance) C4'-P energy: -27.085
bonds (distance) P-C4' energy: -24.557
flat angles C4'-P-C4' energy: -23.494
flat angles P-C4'-P energy: -15.336
tors. eta vs tors. theta energy: -40.097
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -454.184035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.184035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.981740 (E_RNA)
where:
Base-Base interactions energy: -347.831
where: short stacking energy: -119.564
Base-Backbone interact. energy: -0.941
local terms energy: -107.210412
where:
bonds (distance) C4'-P energy: -19.650
bonds (distance) P-C4' energy: -19.673
flat angles C4'-P-C4' energy: -25.100
flat angles P-C4'-P energy: -18.102
tors. eta vs tors. theta energy: -24.685
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -633.374278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.374278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.521819 (E_RNA)
where:
Base-Base interactions energy: -469.220
where: short stacking energy: -180.695
Base-Backbone interact. energy: -0.075
local terms energy: -164.226613
where:
bonds (distance) C4'-P energy: -25.881
bonds (distance) P-C4' energy: -26.476
flat angles C4'-P-C4' energy: -33.345
flat angles P-C4'-P energy: -27.288
tors. eta vs tors. theta energy: -51.237
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -626.465236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.465236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.641480 (E_RNA)
where:
Base-Base interactions energy: -465.102
where: short stacking energy: -178.198
Base-Backbone interact. energy: -0.003
local terms energy: -164.699834
where:
bonds (distance) C4'-P energy: -25.782
bonds (distance) P-C4' energy: -25.480
flat angles C4'-P-C4' energy: -34.276
flat angles P-C4'-P energy: -28.881
tors. eta vs tors. theta energy: -50.281
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.162 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -624.580260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.580260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.629062 (E_RNA)
where:
Base-Base interactions energy: -458.073
where: short stacking energy: -173.790
Base-Backbone interact. energy: -0.002
local terms energy: -166.627466
where:
bonds (distance) C4'-P energy: -30.661
bonds (distance) P-C4' energy: -26.596
flat angles C4'-P-C4' energy: -32.256
flat angles P-C4'-P energy: -27.789
tors. eta vs tors. theta energy: -49.325
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -624.072972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.072972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.591769 (E_RNA)
where:
Base-Base interactions energy: -450.965
where: short stacking energy: -167.756
Base-Backbone interact. energy: -0.001
local terms energy: -173.626600
where:
bonds (distance) C4'-P energy: -33.154
bonds (distance) P-C4' energy: -28.089
flat angles C4'-P-C4' energy: -34.372
flat angles P-C4'-P energy: -26.581
tors. eta vs tors. theta energy: -51.431
Dist. restrs. and SS energy: 0.519 (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: 6
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -569.641945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.641945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.480976 (E_RNA)
where:
Base-Base interactions energy: -418.331
where: short stacking energy: -151.746
Base-Backbone interact. energy: 0.430
local terms energy: -152.579843
where:
bonds (distance) C4'-P energy: -26.785
bonds (distance) P-C4' energy: -29.641
flat angles C4'-P-C4' energy: -33.444
flat angles P-C4'-P energy: -23.071
tors. eta vs tors. theta energy: -39.639
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -555.939453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.939453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.453582 (E_RNA)
where:
Base-Base interactions energy: -415.592
where: short stacking energy: -156.730
Base-Backbone interact. energy: -0.666
local terms energy: -140.196411
where:
bonds (distance) C4'-P energy: -21.479
bonds (distance) P-C4' energy: -23.908
flat angles C4'-P-C4' energy: -30.171
flat angles P-C4'-P energy: -20.664
tors. eta vs tors. theta energy: -43.974
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -564.666659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.666659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.853556 (E_RNA)
where:
Base-Base interactions energy: -417.937
where: short stacking energy: -154.449
Base-Backbone interact. energy: 1.397
local terms energy: -148.313091
where:
bonds (distance) C4'-P energy: -22.160
bonds (distance) P-C4' energy: -25.591
flat angles C4'-P-C4' energy: -35.266
flat angles P-C4'-P energy: -23.733
tors. eta vs tors. theta energy: -41.563
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -530.935241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.935241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.537315 (E_RNA)
where:
Base-Base interactions energy: -387.046
where: short stacking energy: -145.492
Base-Backbone interact. energy: -0.095
local terms energy: -144.395988
where:
bonds (distance) C4'-P energy: -24.675
bonds (distance) P-C4' energy: -20.356
flat angles C4'-P-C4' energy: -32.924
flat angles P-C4'-P energy: -22.697
tors. eta vs tors. theta energy: -43.745
Dist. restrs. and SS energy: 0.602 (S_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: 139
Temperature: 1.300000
Total energy: -503.938098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.938098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.959375 (E_RNA)
where:
Base-Base interactions energy: -381.466
where: short stacking energy: -141.107
Base-Backbone interact. energy: -0.522
local terms energy: -124.027110
where:
bonds (distance) C4'-P energy: -18.385
bonds (distance) P-C4' energy: -25.263
flat angles C4'-P-C4' energy: -23.082
flat angles P-C4'-P energy: -23.153
tors. eta vs tors. theta energy: -34.144
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -417.868651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.868651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.777332 (E_RNA)
where:
Base-Base interactions energy: -313.388
where: short stacking energy: -115.344
Base-Backbone interact. energy: 1.724
local terms energy: -116.384060
where:
bonds (distance) C4'-P energy: -26.187
bonds (distance) P-C4' energy: -22.440
flat angles C4'-P-C4' energy: -26.036
flat angles P-C4'-P energy: -14.345
tors. eta vs tors. theta energy: -27.376
Dist. restrs. and SS energy: 9.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -641.596525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.596525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.750083 (E_RNA)
where:
Base-Base interactions energy: -465.466
where: short stacking energy: -179.593
Base-Backbone interact. energy: -0.170
local terms energy: -176.113746
where:
bonds (distance) C4'-P energy: -34.740
bonds (distance) P-C4' energy: -28.377
flat angles C4'-P-C4' energy: -30.641
flat angles P-C4'-P energy: -30.139
tors. eta vs tors. theta energy: -52.216
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -628.664397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.664397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.785298 (E_RNA)
where:
Base-Base interactions energy: -458.204
where: short stacking energy: -178.546
Base-Backbone interact. energy: -0.042
local terms energy: -171.149910
where:
bonds (distance) C4'-P energy: -29.410
bonds (distance) P-C4' energy: -32.486
flat angles C4'-P-C4' energy: -32.603
flat angles P-C4'-P energy: -24.836
tors. eta vs tors. theta energy: -51.815
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -624.177437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.177437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.698044 (E_RNA)
where:
Base-Base interactions energy: -449.119
where: short stacking energy: -171.355
Base-Backbone interact. energy: -0.855
local terms energy: -174.723298
where:
bonds (distance) C4'-P energy: -33.539
bonds (distance) P-C4' energy: -30.037
flat angles C4'-P-C4' energy: -33.147
flat angles P-C4'-P energy: -26.449
tors. eta vs tors. theta energy: -51.553
Dist. restrs. and SS energy: 0.521 (S_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: 140
Temperature: 1.050000
Total energy: -619.298085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.298085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.663071 (E_RNA)
where:
Base-Base interactions energy: -459.779
where: short stacking energy: -180.958
Base-Backbone interact. energy: -0.089
local terms energy: -159.795306
where:
bonds (distance) C4'-P energy: -22.356
bonds (distance) P-C4' energy: -30.207
flat angles C4'-P-C4' energy: -28.531
flat angles P-C4'-P energy: -26.016
tors. eta vs tors. theta energy: -52.686
Dist. restrs. and SS energy: 0.365 (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: 3
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -563.761379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.761379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.105021 (E_RNA)
where:
Base-Base interactions energy: -421.440
where: short stacking energy: -153.231
Base-Backbone interact. energy: -0.057
local terms energy: -142.608373
where:
bonds (distance) C4'-P energy: -29.645
bonds (distance) P-C4' energy: -14.885
flat angles C4'-P-C4' energy: -31.227
flat angles P-C4'-P energy: -25.492
tors. eta vs tors. theta energy: -41.360
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -564.986825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.986825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.500362 (E_RNA)
where:
Base-Base interactions energy: -422.635
where: short stacking energy: -152.741
Base-Backbone interact. energy: 0.802
local terms energy: -143.666715
where:
bonds (distance) C4'-P energy: -27.954
bonds (distance) P-C4' energy: -23.574
flat angles C4'-P-C4' energy: -31.979
flat angles P-C4'-P energy: -18.940
tors. eta vs tors. theta energy: -41.219
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -552.987181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.987181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.772719 (E_RNA)
where:
Base-Base interactions energy: -408.901
where: short stacking energy: -150.924
Base-Backbone interact. energy: -0.668
local terms energy: -145.203472
where:
bonds (distance) C4'-P energy: -26.224
bonds (distance) P-C4' energy: -30.037
flat angles C4'-P-C4' energy: -30.205
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -39.462
Dist. restrs. and SS energy: 1.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -569.523849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.523849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.982419 (E_RNA)
where:
Base-Base interactions energy: -420.384
where: short stacking energy: -151.749
Base-Backbone interact. energy: 0.104
local terms energy: -150.019005
where:
bonds (distance) C4'-P energy: -26.215
bonds (distance) P-C4' energy: -30.922
flat angles C4'-P-C4' energy: -33.743
flat angles P-C4'-P energy: -18.285
tors. eta vs tors. theta energy: -40.854
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -439.307207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.307207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.867341 (E_RNA)
where:
Base-Base interactions energy: -337.448
where: short stacking energy: -117.239
Base-Backbone interact. energy: 5.821
local terms energy: -111.240591
where:
bonds (distance) C4'-P energy: -23.479
bonds (distance) P-C4' energy: -30.068
flat angles C4'-P-C4' energy: -18.987
flat angles P-C4'-P energy: -13.011
tors. eta vs tors. theta energy: -25.696
Dist. restrs. and SS energy: 3.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -491.111523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.111523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.132607 (E_RNA)
where:
Base-Base interactions energy: -356.472
where: short stacking energy: -133.566
Base-Backbone interact. energy: 0.289
local terms energy: -140.547717
where:
bonds (distance) C4'-P energy: -25.740
bonds (distance) P-C4' energy: -26.855
flat angles C4'-P-C4' energy: -25.204
flat angles P-C4'-P energy: -22.820
tors. eta vs tors. theta energy: -39.927
Dist. restrs. and SS energy: 5.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -639.763807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.763807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.812808 (E_RNA)
where:
Base-Base interactions energy: -470.447
where: short stacking energy: -178.276
Base-Backbone interact. energy: -0.059
local terms energy: -169.307400
where:
bonds (distance) C4'-P energy: -29.415
bonds (distance) P-C4' energy: -33.341
flat angles C4'-P-C4' energy: -30.944
flat angles P-C4'-P energy: -23.903
tors. eta vs tors. theta energy: -51.705
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -624.079669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.079669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.546173 (E_RNA)
where:
Base-Base interactions energy: -470.076
where: short stacking energy: -176.342
Base-Backbone interact. energy: -0.000
local terms energy: -154.469393
where:
bonds (distance) C4'-P energy: -15.806
bonds (distance) P-C4' energy: -28.921
flat angles C4'-P-C4' energy: -33.690
flat angles P-C4'-P energy: -23.959
tors. eta vs tors. theta energy: -52.094
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -627.173056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.173056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.210388 (E_RNA)
where:
Base-Base interactions energy: -454.495
where: short stacking energy: -171.409
Base-Backbone interact. energy: -0.313
local terms energy: -172.402691
where:
bonds (distance) C4'-P energy: -28.135
bonds (distance) P-C4' energy: -30.123
flat angles C4'-P-C4' energy: -32.832
flat angles P-C4'-P energy: -30.223
tors. eta vs tors. theta energy: -51.090
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -624.152259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.152259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.282273 (E_RNA)
where:
Base-Base interactions energy: -459.522
where: short stacking energy: -177.142
Base-Backbone interact. energy: -0.122
local terms energy: -166.353548
where:
bonds (distance) C4'-P energy: -25.296
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -34.044
flat angles P-C4'-P energy: -25.877
tors. eta vs tors. theta energy: -50.531
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -573.067415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.067415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.189123 (E_RNA)
where:
Base-Base interactions energy: -417.966
where: short stacking energy: -156.941
Base-Backbone interact. energy: -0.388
local terms energy: -154.835381
where:
bonds (distance) C4'-P energy: -28.727
bonds (distance) P-C4' energy: -31.174
flat angles C4'-P-C4' energy: -32.113
flat angles P-C4'-P energy: -20.579
tors. eta vs tors. theta energy: -42.243
Dist. restrs. and SS energy: 0.122 (S_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: -553.071429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.071429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.431395 (E_RNA)
where:
Base-Base interactions energy: -402.712
where: short stacking energy: -145.527
Base-Backbone interact. energy: -0.759
local terms energy: -150.960220
where:
bonds (distance) C4'-P energy: -25.041
bonds (distance) P-C4' energy: -31.260
flat angles C4'-P-C4' energy: -30.146
flat angles P-C4'-P energy: -23.221
tors. eta vs tors. theta energy: -41.293
Dist. restrs. and SS energy: 1.360 (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: 141
Temperature: 1.200000
Total energy: -557.087363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.087363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.462551 (E_RNA)
where:
Base-Base interactions energy: -424.377
where: short stacking energy: -150.070
Base-Backbone interact. energy: -0.357
local terms energy: -132.728163
where:
bonds (distance) C4'-P energy: -18.914
bonds (distance) P-C4' energy: -22.585
flat angles C4'-P-C4' energy: -27.700
flat angles P-C4'-P energy: -20.636
tors. eta vs tors. theta energy: -42.894
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -553.925869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.925869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.901507 (E_RNA)
where:
Base-Base interactions energy: -426.766
where: short stacking energy: -157.436
Base-Backbone interact. energy: 2.494
local terms energy: -132.093003
where:
bonds (distance) C4'-P energy: -12.641
bonds (distance) P-C4' energy: -22.642
flat angles C4'-P-C4' energy: -31.959
flat angles P-C4'-P energy: -21.133
tors. eta vs tors. theta energy: -43.718
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -405.596781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.596781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.022657 (E_RNA)
where:
Base-Base interactions energy: -301.516
where: short stacking energy: -96.129
Base-Backbone interact. energy: 2.066
local terms energy: -109.572195
where:
bonds (distance) C4'-P energy: -27.565
bonds (distance) P-C4' energy: -16.167
flat angles C4'-P-C4' energy: -32.495
flat angles P-C4'-P energy: -11.274
tors. eta vs tors. theta energy: -22.072
Dist. restrs. and SS energy: 3.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -516.834042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.834042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.274091 (E_RNA)
where:
Base-Base interactions energy: -387.643
where: short stacking energy: -139.362
Base-Backbone interact. energy: -0.615
local terms energy: -131.015672
where:
bonds (distance) C4'-P energy: -27.200
bonds (distance) P-C4' energy: -21.817
flat angles C4'-P-C4' energy: -22.728
flat angles P-C4'-P energy: -17.469
tors. eta vs tors. theta energy: -41.801
Dist. restrs. and SS energy: 2.440 (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: 8
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -644.880975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.880975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.175283 (E_RNA)
where:
Base-Base interactions energy: -469.684
where: short stacking energy: -176.470
Base-Backbone interact. energy: -0.122
local terms energy: -175.368816
where:
bonds (distance) C4'-P energy: -27.149
bonds (distance) P-C4' energy: -34.743
flat angles C4'-P-C4' energy: -34.355
flat angles P-C4'-P energy: -27.429
tors. eta vs tors. theta energy: -51.693
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -633.553722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.553722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.880753 (E_RNA)
where:
Base-Base interactions energy: -466.896
where: short stacking energy: -181.469
Base-Backbone interact. energy: -0.198
local terms energy: -166.786159
where:
bonds (distance) C4'-P energy: -28.116
bonds (distance) P-C4' energy: -28.713
flat angles C4'-P-C4' energy: -32.284
flat angles P-C4'-P energy: -26.463
tors. eta vs tors. theta energy: -51.210
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -621.896347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.896347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.297013 (E_RNA)
where:
Base-Base interactions energy: -459.005
where: short stacking energy: -178.982
Base-Backbone interact. energy: -0.009
local terms energy: -163.283745
where:
bonds (distance) C4'-P energy: -25.540
bonds (distance) P-C4' energy: -23.623
flat angles C4'-P-C4' energy: -33.724
flat angles P-C4'-P energy: -26.678
tors. eta vs tors. theta energy: -53.720
Dist. restrs. and SS energy: 0.401 (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: 4
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -613.011919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.011919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.172367 (E_RNA)
where:
Base-Base interactions energy: -453.940
where: short stacking energy: -170.050
Base-Backbone interact. energy: -0.004
local terms energy: -159.826465
where:
bonds (distance) C4'-P energy: -28.476
bonds (distance) P-C4' energy: -25.462
flat angles C4'-P-C4' energy: -30.098
flat angles P-C4'-P energy: -25.583
tors. eta vs tors. theta energy: -50.206
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -574.569755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.569755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.024163 (E_RNA)
where:
Base-Base interactions energy: -439.270
where: short stacking energy: -156.738
Base-Backbone interact. energy: 3.408
local terms energy: -139.161263
where:
bonds (distance) C4'-P energy: -18.326
bonds (distance) P-C4' energy: -23.727
flat angles C4'-P-C4' energy: -29.754
flat angles P-C4'-P energy: -25.161
tors. eta vs tors. theta energy: -42.194
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -559.837116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.837116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.138307 (E_RNA)
where:
Base-Base interactions energy: -426.973
where: short stacking energy: -158.521
Base-Backbone interact. energy: -0.526
local terms energy: -132.638791
where:
bonds (distance) C4'-P energy: -27.355
bonds (distance) P-C4' energy: -14.181
flat angles C4'-P-C4' energy: -30.035
flat angles P-C4'-P energy: -19.467
tors. eta vs tors. theta energy: -41.601
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -568.538619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.538619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.405353 (E_RNA)
where:
Base-Base interactions energy: -413.803
where: short stacking energy: -151.895
Base-Backbone interact. energy: -0.750
local terms energy: -154.930057
where:
bonds (distance) C4'-P energy: -28.055
bonds (distance) P-C4' energy: -31.883
flat angles C4'-P-C4' energy: -31.810
flat angles P-C4'-P energy: -21.145
tors. eta vs tors. theta energy: -42.037
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -541.615424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.615424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.047130 (E_RNA)
where:
Base-Base interactions energy: -418.402
where: short stacking energy: -158.672
Base-Backbone interact. energy: -1.214
local terms energy: -126.018578
where:
bonds (distance) C4'-P energy: -24.749
bonds (distance) P-C4' energy: -21.700
flat angles C4'-P-C4' energy: -27.100
flat angles P-C4'-P energy: -11.970
tors. eta vs tors. theta energy: -40.499
Dist. restrs. and SS energy: 2.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -531.753889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.753889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.008084 (E_RNA)
where:
Base-Base interactions energy: -385.920
where: short stacking energy: -145.363
Base-Backbone interact. energy: -0.724
local terms energy: -147.364512
where:
bonds (distance) C4'-P energy: -22.566
bonds (distance) P-C4' energy: -31.554
flat angles C4'-P-C4' energy: -28.967
flat angles P-C4'-P energy: -22.951
tors. eta vs tors. theta energy: -41.327
Dist. restrs. and SS energy: 2.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -418.977945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.977945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.633372 (E_RNA)
where:
Base-Base interactions energy: -327.612
where: short stacking energy: -122.758
Base-Backbone interact. energy: 0.834
local terms energy: -96.855196
where:
bonds (distance) C4'-P energy: -12.682
bonds (distance) P-C4' energy: -11.266
flat angles C4'-P-C4' energy: -27.684
flat angles P-C4'-P energy: -15.112
tors. eta vs tors. theta energy: -30.111
Dist. restrs. and SS energy: 4.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -640.557609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.557609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.093917 (E_RNA)
where:
Base-Base interactions energy: -471.063
where: short stacking energy: -182.596
Base-Backbone interact. energy: -0.123
local terms energy: -169.907526
where:
bonds (distance) C4'-P energy: -29.191
bonds (distance) P-C4' energy: -27.413
flat angles C4'-P-C4' energy: -35.469
flat angles P-C4'-P energy: -23.849
tors. eta vs tors. theta energy: -53.986
Dist. restrs. and SS energy: 0.536 (S_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: 143
Temperature: 0.950000
Total energy: -631.194984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.194984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.367316 (E_RNA)
where:
Base-Base interactions energy: -457.339
where: short stacking energy: -173.197
Base-Backbone interact. energy: -0.314
local terms energy: -173.713899
where:
bonds (distance) C4'-P energy: -29.221
bonds (distance) P-C4' energy: -31.138
flat angles C4'-P-C4' energy: -33.215
flat angles P-C4'-P energy: -26.360
tors. eta vs tors. theta energy: -53.779
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -631.101902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.101902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.361700 (E_RNA)
where:
Base-Base interactions energy: -461.272
where: short stacking energy: -176.123
Base-Backbone interact. energy: -0.611
local terms energy: -169.478199
where:
bonds (distance) C4'-P energy: -29.225
bonds (distance) P-C4' energy: -30.690
flat angles C4'-P-C4' energy: -33.930
flat angles P-C4'-P energy: -23.658
tors. eta vs tors. theta energy: -51.976
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -579.263342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.263342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.725192 (E_RNA)
where:
Base-Base interactions energy: -426.717
where: short stacking energy: -154.118
Base-Backbone interact. energy: 1.909
local terms energy: -154.916329
where:
bonds (distance) C4'-P energy: -23.259
bonds (distance) P-C4' energy: -31.412
flat angles C4'-P-C4' energy: -33.587
flat angles P-C4'-P energy: -24.465
tors. eta vs tors. theta energy: -42.193
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -607.841777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.841777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.471198 (E_RNA)
where:
Base-Base interactions energy: -449.583
where: short stacking energy: -169.755
Base-Backbone interact. energy: -0.000
local terms energy: -158.887940
where:
bonds (distance) C4'-P energy: -23.238
bonds (distance) P-C4' energy: -27.846
flat angles C4'-P-C4' energy: -34.503
flat angles P-C4'-P energy: -21.604
tors. eta vs tors. theta energy: -51.696
Dist. restrs. and SS energy: 0.629 (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: 143
Temperature: 1.150000
Total energy: -553.299061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.299061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.179236 (E_RNA)
where:
Base-Base interactions energy: -407.729
where: short stacking energy: -148.418
Base-Backbone interact. energy: -0.414
local terms energy: -146.142754
where:
bonds (distance) C4'-P energy: -21.392
bonds (distance) P-C4' energy: -29.629
flat angles C4'-P-C4' energy: -32.070
flat angles P-C4'-P energy: -23.237
tors. eta vs tors. theta energy: -39.816
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -551.477994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.477994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.153825 (E_RNA)
where:
Base-Base interactions energy: -414.777
where: short stacking energy: -152.082
Base-Backbone interact. energy: 0.734
local terms energy: -138.110773
where:
bonds (distance) C4'-P energy: -21.551
bonds (distance) P-C4' energy: -27.939
flat angles C4'-P-C4' energy: -26.193
flat angles P-C4'-P energy: -20.155
tors. eta vs tors. theta energy: -42.273
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -534.937953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.937953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.132828 (E_RNA)
where:
Base-Base interactions energy: -406.470
where: short stacking energy: -147.808
Base-Backbone interact. energy: 1.024
local terms energy: -129.687481
where:
bonds (distance) C4'-P energy: -22.939
bonds (distance) P-C4' energy: -22.452
flat angles C4'-P-C4' energy: -29.878
flat angles P-C4'-P energy: -16.451
tors. eta vs tors. theta energy: -37.968
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -534.260856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.260856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.065462 (E_RNA)
where:
Base-Base interactions energy: -397.194
where: short stacking energy: -143.391
Base-Backbone interact. energy: -1.276
local terms energy: -137.994047
where:
bonds (distance) C4'-P energy: -21.409
bonds (distance) P-C4' energy: -22.709
flat angles C4'-P-C4' energy: -32.071
flat angles P-C4'-P energy: -19.989
tors. eta vs tors. theta energy: -41.817
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -419.813501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.813501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.108679 (E_RNA)
where:
Base-Base interactions energy: -317.574
where: short stacking energy: -110.544
Base-Backbone interact. energy: 7.078
local terms energy: -113.612553
where:
bonds (distance) C4'-P energy: -21.126
bonds (distance) P-C4' energy: -26.012
flat angles C4'-P-C4' energy: -21.763
flat angles P-C4'-P energy: -18.616
tors. eta vs tors. theta energy: -26.096
Dist. restrs. and SS energy: 4.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -638.689203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.689203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.812466 (E_RNA)
where:
Base-Base interactions energy: -469.104
where: short stacking energy: -179.118
Base-Backbone interact. energy: -0.021
local terms energy: -169.686747
where:
bonds (distance) C4'-P energy: -27.534
bonds (distance) P-C4' energy: -31.459
flat angles C4'-P-C4' energy: -33.473
flat angles P-C4'-P energy: -24.510
tors. eta vs tors. theta energy: -52.711
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -638.681760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.681760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.881433 (E_RNA)
where:
Base-Base interactions energy: -458.816
where: short stacking energy: -172.116
Base-Backbone interact. energy: -0.122
local terms energy: -179.960684
where:
bonds (distance) C4'-P energy: -32.732
bonds (distance) P-C4' energy: -35.598
flat angles C4'-P-C4' energy: -34.035
flat angles P-C4'-P energy: -24.493
tors. eta vs tors. theta energy: -53.103
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -585.546237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.546237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.232764 (E_RNA)
where:
Base-Base interactions energy: -435.821
where: short stacking energy: -155.708
Base-Backbone interact. energy: 2.047
local terms energy: -152.458736
where:
bonds (distance) C4'-P energy: -23.598
bonds (distance) P-C4' energy: -31.705
flat angles C4'-P-C4' energy: -33.102
flat angles P-C4'-P energy: -20.919
tors. eta vs tors. theta energy: -43.135
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -611.309625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.309625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.493517 (E_RNA)
where:
Base-Base interactions energy: -446.724
where: short stacking energy: -171.014
Base-Backbone interact. energy: -0.157
local terms energy: -164.612633
where:
bonds (distance) C4'-P energy: -25.358
bonds (distance) P-C4' energy: -26.175
flat angles C4'-P-C4' energy: -33.315
flat angles P-C4'-P energy: -27.588
tors. eta vs tors. theta energy: -52.177
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -597.175629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.175629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.354146 (E_RNA)
where:
Base-Base interactions energy: -442.560
where: short stacking energy: -168.334
Base-Backbone interact. energy: -0.331
local terms energy: -154.463365
where:
bonds (distance) C4'-P energy: -24.450
bonds (distance) P-C4' energy: -31.583
flat angles C4'-P-C4' energy: -26.908
flat angles P-C4'-P energy: -21.566
tors. eta vs tors. theta energy: -49.957
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -562.253096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.253096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.827284 (E_RNA)
where:
Base-Base interactions energy: -411.569
where: short stacking energy: -159.620
Base-Backbone interact. energy: 0.074
local terms energy: -154.332254
where:
bonds (distance) C4'-P energy: -26.157
bonds (distance) P-C4' energy: -32.582
flat angles C4'-P-C4' energy: -34.477
flat angles P-C4'-P energy: -20.507
tors. eta vs tors. theta energy: -40.609
Dist. restrs. and SS energy: 3.574 (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: 1
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -540.778469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.778469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.333573 (E_RNA)
where:
Base-Base interactions energy: -399.185
where: short stacking energy: -145.445
Base-Backbone interact. energy: 1.201
local terms energy: -144.348696
where:
bonds (distance) C4'-P energy: -30.534
bonds (distance) P-C4' energy: -21.064
flat angles C4'-P-C4' energy: -33.468
flat angles P-C4'-P energy: -17.931
tors. eta vs tors. theta energy: -41.351
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -551.693041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.693041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.197205 (E_RNA)
where:
Base-Base interactions energy: -414.127
where: short stacking energy: -154.572
Base-Backbone interact. energy: 3.597
local terms energy: -141.666913
where:
bonds (distance) C4'-P energy: -26.555
bonds (distance) P-C4' energy: -22.647
flat angles C4'-P-C4' energy: -28.921
flat angles P-C4'-P energy: -20.443
tors. eta vs tors. theta energy: -43.100
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -530.387213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.387213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.388319 (E_RNA)
where:
Base-Base interactions energy: -401.533
where: short stacking energy: -148.355
Base-Backbone interact. energy: 1.036
local terms energy: -130.891112
where:
bonds (distance) C4'-P energy: -24.746
bonds (distance) P-C4' energy: -16.942
flat angles C4'-P-C4' energy: -26.780
flat angles P-C4'-P energy: -18.604
tors. eta vs tors. theta energy: -43.819
Dist. restrs. and SS energy: 1.001 (S_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: 144
Temperature: 1.350000
Total energy: -434.335187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.335187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.116703 (E_RNA)
where:
Base-Base interactions energy: -327.277
where: short stacking energy: -108.784
Base-Backbone interact. energy: 3.381
local terms energy: -118.220085
where:
bonds (distance) C4'-P energy: -22.057
bonds (distance) P-C4' energy: -31.680
flat angles C4'-P-C4' energy: -22.372
flat angles P-C4'-P energy: -11.707
tors. eta vs tors. theta energy: -30.403
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: 1, replica: 8
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -642.591289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.591289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.812326 (E_RNA)
where:
Base-Base interactions energy: -472.333
where: short stacking energy: -178.214
Base-Backbone interact. energy: -0.001
local terms energy: -170.477745
where:
bonds (distance) C4'-P energy: -27.413
bonds (distance) P-C4' energy: -28.451
flat angles C4'-P-C4' energy: -34.779
flat angles P-C4'-P energy: -27.942
tors. eta vs tors. theta energy: -51.893
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -634.479171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.479171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.609459 (E_RNA)
where:
Base-Base interactions energy: -467.365
where: short stacking energy: -180.290
Base-Backbone interact. energy: -1.193
local terms energy: -166.151820
where:
bonds (distance) C4'-P energy: -23.583
bonds (distance) P-C4' energy: -29.846
flat angles C4'-P-C4' energy: -32.425
flat angles P-C4'-P energy: -27.425
tors. eta vs tors. theta energy: -52.872
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -585.509764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.509764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.910761 (E_RNA)
where:
Base-Base interactions energy: -425.504
where: short stacking energy: -149.127
Base-Backbone interact. energy: 0.263
local terms energy: -160.670524
where:
bonds (distance) C4'-P energy: -30.865
bonds (distance) P-C4' energy: -30.888
flat angles C4'-P-C4' energy: -35.179
flat angles P-C4'-P energy: -18.949
tors. eta vs tors. theta energy: -44.789
Dist. restrs. and SS energy: 0.401 (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: 4
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -620.238678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.238678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.461681 (E_RNA)
where:
Base-Base interactions energy: -459.274
where: short stacking energy: -178.892
Base-Backbone interact. energy: -0.041
local terms energy: -161.146164
where:
bonds (distance) C4'-P energy: -27.481
bonds (distance) P-C4' energy: -22.637
flat angles C4'-P-C4' energy: -32.423
flat angles P-C4'-P energy: -28.531
tors. eta vs tors. theta energy: -50.073
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -610.754096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.754096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.933119 (E_RNA)
where:
Base-Base interactions energy: -452.538
where: short stacking energy: -168.576
Base-Backbone interact. energy: -0.001
local terms energy: -158.393963
where:
bonds (distance) C4'-P energy: -24.211
bonds (distance) P-C4' energy: -25.600
flat angles C4'-P-C4' energy: -32.748
flat angles P-C4'-P energy: -24.677
tors. eta vs tors. theta energy: -51.158
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -531.834021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.834021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.605659 (E_RNA)
where:
Base-Base interactions energy: -395.093
where: short stacking energy: -145.581
Base-Backbone interact. energy: 1.264
local terms energy: -141.776422
where:
bonds (distance) C4'-P energy: -19.261
bonds (distance) P-C4' energy: -32.139
flat angles C4'-P-C4' energy: -29.252
flat angles P-C4'-P energy: -18.968
tors. eta vs tors. theta energy: -42.156
Dist. restrs. and SS energy: 3.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -550.054876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.054876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.480443 (E_RNA)
where:
Base-Base interactions energy: -413.094
where: short stacking energy: -147.253
Base-Backbone interact. energy: -0.302
local terms energy: -137.084405
where:
bonds (distance) C4'-P energy: -19.743
bonds (distance) P-C4' energy: -23.740
flat angles C4'-P-C4' energy: -31.472
flat angles P-C4'-P energy: -22.815
tors. eta vs tors. theta energy: -39.315
Dist. restrs. and SS energy: 0.426 (S_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: 145
Temperature: 1.250000
Total energy: -544.464359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.464359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.879729 (E_RNA)
where:
Base-Base interactions energy: -416.873
where: short stacking energy: -150.747
Base-Backbone interact. energy: 0.560
local terms energy: -129.567118
where:
bonds (distance) C4'-P energy: -21.392
bonds (distance) P-C4' energy: -16.931
flat angles C4'-P-C4' energy: -24.445
flat angles P-C4'-P energy: -23.796
tors. eta vs tors. theta energy: -43.003
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -538.804433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.804433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.613527 (E_RNA)
where:
Base-Base interactions energy: -399.622
where: short stacking energy: -151.401
Base-Backbone interact. energy: 0.023
local terms energy: -141.014531
where:
bonds (distance) C4'-P energy: -28.444
bonds (distance) P-C4' energy: -19.625
flat angles C4'-P-C4' energy: -30.060
flat angles P-C4'-P energy: -19.678
tors. eta vs tors. theta energy: -43.208
Dist. restrs. and SS energy: 1.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -437.098841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.098841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.046014 (E_RNA)
where:
Base-Base interactions energy: -323.992
where: short stacking energy: -117.914
Base-Backbone interact. energy: 0.143
local terms energy: -117.197515
where:
bonds (distance) C4'-P energy: -24.088
bonds (distance) P-C4' energy: -19.749
flat angles C4'-P-C4' energy: -26.521
flat angles P-C4'-P energy: -17.827
tors. eta vs tors. theta energy: -29.012
Dist. restrs. and SS energy: 3.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -643.311071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.311071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.477424 (E_RNA)
where:
Base-Base interactions energy: -475.116
where: short stacking energy: -182.500
Base-Backbone interact. energy: -0.001
local terms energy: -168.360932
where:
bonds (distance) C4'-P energy: -30.295
bonds (distance) P-C4' energy: -28.748
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -23.699
tors. eta vs tors. theta energy: -51.651
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -631.443840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.443840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.559081 (E_RNA)
where:
Base-Base interactions energy: -463.817
where: short stacking energy: -173.510
Base-Backbone interact. energy: -0.575
local terms energy: -167.166474
where:
bonds (distance) C4'-P energy: -28.330
bonds (distance) P-C4' energy: -24.318
flat angles C4'-P-C4' energy: -35.889
flat angles P-C4'-P energy: -25.656
tors. eta vs tors. theta energy: -52.973
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -623.837957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.837957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.981853 (E_RNA)
where:
Base-Base interactions energy: -459.010
where: short stacking energy: -178.202
Base-Backbone interact. energy: -0.307
local terms energy: -164.665054
where:
bonds (distance) C4'-P energy: -32.526
bonds (distance) P-C4' energy: -20.831
flat angles C4'-P-C4' energy: -34.497
flat angles P-C4'-P energy: -24.696
tors. eta vs tors. theta energy: -52.116
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -573.079269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.079269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.495515 (E_RNA)
where:
Base-Base interactions energy: -420.184
where: short stacking energy: -149.120
Base-Backbone interact. energy: -0.107
local terms energy: -153.204324
where:
bonds (distance) C4'-P energy: -29.635
bonds (distance) P-C4' energy: -24.770
flat angles C4'-P-C4' energy: -32.002
flat angles P-C4'-P energy: -24.748
tors. eta vs tors. theta energy: -42.050
Dist. restrs. and SS energy: 0.416 (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: 5
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -613.835304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.835304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.027407 (E_RNA)
where:
Base-Base interactions energy: -460.332
where: short stacking energy: -174.102
Base-Backbone interact. energy: -0.528
local terms energy: -153.167656
where:
bonds (distance) C4'-P energy: -19.534
bonds (distance) P-C4' energy: -26.170
flat angles C4'-P-C4' energy: -32.482
flat angles P-C4'-P energy: -25.679
tors. eta vs tors. theta energy: -49.302
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -550.040046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.040046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.074823 (E_RNA)
where:
Base-Base interactions energy: -410.449
where: short stacking energy: -160.717
Base-Backbone interact. energy: -1.427
local terms energy: -139.199141
where:
bonds (distance) C4'-P energy: -22.782
bonds (distance) P-C4' energy: -28.606
flat angles C4'-P-C4' energy: -29.418
flat angles P-C4'-P energy: -13.275
tors. eta vs tors. theta energy: -45.118
Dist. restrs. and SS energy: 1.035 (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: 7
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -550.662406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.662406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.425851 (E_RNA)
where:
Base-Base interactions energy: -403.105
where: short stacking energy: -150.622
Base-Backbone interact. energy: -0.288
local terms energy: -148.032981
where:
bonds (distance) C4'-P energy: -22.498
bonds (distance) P-C4' energy: -33.035
flat angles C4'-P-C4' energy: -35.173
flat angles P-C4'-P energy: -17.286
tors. eta vs tors. theta energy: -40.041
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -536.792434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.792434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.519234 (E_RNA)
where:
Base-Base interactions energy: -408.816
where: short stacking energy: -152.962
Base-Backbone interact. energy: 0.177
local terms energy: -129.999402
where:
bonds (distance) C4'-P energy: -26.234
bonds (distance) P-C4' energy: -17.302
flat angles C4'-P-C4' energy: -29.103
flat angles P-C4'-P energy: -17.725
tors. eta vs tors. theta energy: -39.635
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -538.255842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.255842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.864060 (E_RNA)
where:
Base-Base interactions energy: -406.622
where: short stacking energy: -157.895
Base-Backbone interact. energy: 3.414
local terms energy: -135.656219
where:
bonds (distance) C4'-P energy: -21.114
bonds (distance) P-C4' energy: -27.830
flat angles C4'-P-C4' energy: -28.084
flat angles P-C4'-P energy: -21.298
tors. eta vs tors. theta energy: -37.331
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -433.802410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.802410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.195142 (E_RNA)
where:
Base-Base interactions energy: -321.149
where: short stacking energy: -118.802
Base-Backbone interact. energy: 0.323
local terms energy: -115.369223
where:
bonds (distance) C4'-P energy: -24.757
bonds (distance) P-C4' energy: -24.595
flat angles C4'-P-C4' energy: -25.097
flat angles P-C4'-P energy: -10.718
tors. eta vs tors. theta energy: -30.202
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -636.125804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.125804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.779805 (E_RNA)
where:
Base-Base interactions energy: -467.620
where: short stacking energy: -181.130
Base-Backbone interact. energy: -0.123
local terms energy: -169.036225
where:
bonds (distance) C4'-P energy: -25.667
bonds (distance) P-C4' energy: -33.880
flat angles C4'-P-C4' energy: -31.527
flat angles P-C4'-P energy: -25.607
tors. eta vs tors. theta energy: -52.354
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -639.963899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.963899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.483474 (E_RNA)
where:
Base-Base interactions energy: -467.512
where: short stacking energy: -177.158
Base-Backbone interact. energy: -0.005
local terms energy: -172.966436
where:
bonds (distance) C4'-P energy: -27.454
bonds (distance) P-C4' energy: -32.560
flat angles C4'-P-C4' energy: -30.915
flat angles P-C4'-P energy: -28.325
tors. eta vs tors. theta energy: -53.712
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -623.778219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.778219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.979274 (E_RNA)
where:
Base-Base interactions energy: -458.157
where: short stacking energy: -177.930
Base-Backbone interact. energy: -0.001
local terms energy: -165.822073
where:
bonds (distance) C4'-P energy: -29.797
bonds (distance) P-C4' energy: -34.821
flat angles C4'-P-C4' energy: -32.515
flat angles P-C4'-P energy: -17.176
tors. eta vs tors. theta energy: -51.513
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -614.836725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.836725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.051034 (E_RNA)
where:
Base-Base interactions energy: -457.749
where: short stacking energy: -173.451
Base-Backbone interact. energy: -0.001
local terms energy: -157.300777
where:
bonds (distance) C4'-P energy: -21.952
bonds (distance) P-C4' energy: -24.385
flat angles C4'-P-C4' energy: -32.220
flat angles P-C4'-P energy: -26.028
tors. eta vs tors. theta energy: -52.716
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -562.564570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.564570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.840111 (E_RNA)
where:
Base-Base interactions energy: -416.443
where: short stacking energy: -156.533
Base-Backbone interact. energy: 0.170
local terms energy: -150.567433
where:
bonds (distance) C4'-P energy: -21.122
bonds (distance) P-C4' energy: -28.642
flat angles C4'-P-C4' energy: -33.620
flat angles P-C4'-P energy: -24.923
tors. eta vs tors. theta energy: -42.261
Dist. restrs. and SS energy: 4.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -549.817650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.817650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.868857 (E_RNA)
where:
Base-Base interactions energy: -401.956
where: short stacking energy: -153.821
Base-Backbone interact. energy: 2.176
local terms energy: -151.088042
where:
bonds (distance) C4'-P energy: -26.003
bonds (distance) P-C4' energy: -24.222
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -26.331
tors. eta vs tors. theta energy: -43.507
Dist. restrs. and SS energy: 1.051 (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: 7
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -543.110153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.110153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.997161 (E_RNA)
where:
Base-Base interactions energy: -422.933
where: short stacking energy: -157.265
Base-Backbone interact. energy: 0.908
local terms energy: -121.971327
where:
bonds (distance) C4'-P energy: -15.980
bonds (distance) P-C4' energy: -25.602
flat angles C4'-P-C4' energy: -27.325
flat angles P-C4'-P energy: -13.691
tors. eta vs tors. theta energy: -39.373
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -538.668803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.668803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.696342 (E_RNA)
where:
Base-Base interactions energy: -403.161
where: short stacking energy: -140.645
Base-Backbone interact. energy: -1.105
local terms energy: -135.431195
where:
bonds (distance) C4'-P energy: -23.069
bonds (distance) P-C4' energy: -23.280
flat angles C4'-P-C4' energy: -30.386
flat angles P-C4'-P energy: -16.276
tors. eta vs tors. theta energy: -42.420
Dist. restrs. and SS energy: 1.028 (S_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: 147
Temperature: 1.300000
Total energy: -516.794268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.794268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.829846 (E_RNA)
where:
Base-Base interactions energy: -394.455
where: short stacking energy: -141.788
Base-Backbone interact. energy: -0.506
local terms energy: -124.181007
where:
bonds (distance) C4'-P energy: -19.773
bonds (distance) P-C4' energy: -20.794
flat angles C4'-P-C4' energy: -23.899
flat angles P-C4'-P energy: -16.731
tors. eta vs tors. theta energy: -42.984
Dist. restrs. and SS energy: 2.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -428.071053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.071053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.422382 (E_RNA)
where:
Base-Base interactions energy: -329.358
where: short stacking energy: -121.636
Base-Backbone interact. energy: 0.440
local terms energy: -103.504187
where:
bonds (distance) C4'-P energy: -15.604
bonds (distance) P-C4' energy: -10.903
flat angles C4'-P-C4' energy: -27.369
flat angles P-C4'-P energy: -19.175
tors. eta vs tors. theta energy: -30.453
Dist. restrs. and SS energy: 4.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -639.899971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.899971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.174231 (E_RNA)
where:
Base-Base interactions energy: -467.863
where: short stacking energy: -177.163
Base-Backbone interact. energy: -0.000
local terms energy: -172.311377
where:
bonds (distance) C4'-P energy: -31.274
bonds (distance) P-C4' energy: -29.154
flat angles C4'-P-C4' energy: -35.250
flat angles P-C4'-P energy: -26.283
tors. eta vs tors. theta energy: -50.351
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -632.712862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.712862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.036473 (E_RNA)
where:
Base-Base interactions energy: -458.315
where: short stacking energy: -174.943
Base-Backbone interact. energy: -0.041
local terms energy: -174.679690
where:
bonds (distance) C4'-P energy: -31.727
bonds (distance) P-C4' energy: -33.443
flat angles C4'-P-C4' energy: -31.269
flat angles P-C4'-P energy: -25.947
tors. eta vs tors. theta energy: -52.294
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -625.216394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.216394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.473466 (E_RNA)
where:
Base-Base interactions energy: -459.276
where: short stacking energy: -171.639
Base-Backbone interact. energy: -0.000
local terms energy: -166.564055
where:
bonds (distance) C4'-P energy: -28.814
bonds (distance) P-C4' energy: -21.845
flat angles C4'-P-C4' energy: -35.670
flat angles P-C4'-P energy: -27.738
tors. eta vs tors. theta energy: -52.496
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -619.623393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.623393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.933094 (E_RNA)
where:
Base-Base interactions energy: -454.826
where: short stacking energy: -175.547
Base-Backbone interact. energy: -0.000
local terms energy: -165.106616
where:
bonds (distance) C4'-P energy: -21.363
bonds (distance) P-C4' energy: -24.924
flat angles C4'-P-C4' energy: -36.745
flat angles P-C4'-P energy: -29.046
tors. eta vs tors. theta energy: -53.028
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -577.071116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.071116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.373597 (E_RNA)
where:
Base-Base interactions energy: -432.052
where: short stacking energy: -156.839
Base-Backbone interact. energy: -0.546
local terms energy: -144.774938
where:
bonds (distance) C4'-P energy: -19.915
bonds (distance) P-C4' energy: -31.165
flat angles C4'-P-C4' energy: -34.297
flat angles P-C4'-P energy: -16.863
tors. eta vs tors. theta energy: -42.535
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -571.556348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.556348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.108403 (E_RNA)
where:
Base-Base interactions energy: -422.508
where: short stacking energy: -153.152
Base-Backbone interact. energy: -1.268
local terms energy: -148.332280
where:
bonds (distance) C4'-P energy: -19.446
bonds (distance) P-C4' energy: -26.408
flat angles C4'-P-C4' energy: -33.602
flat angles P-C4'-P energy: -26.515
tors. eta vs tors. theta energy: -42.362
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -569.414560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.414560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.385886 (E_RNA)
where:
Base-Base interactions energy: -419.717
where: short stacking energy: -160.488
Base-Backbone interact. energy: -0.360
local terms energy: -150.308221
where:
bonds (distance) C4'-P energy: -29.022
bonds (distance) P-C4' energy: -31.057
flat angles C4'-P-C4' energy: -27.454
flat angles P-C4'-P energy: -20.222
tors. eta vs tors. theta energy: -42.553
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -548.401452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.401452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.305562 (E_RNA)
where:
Base-Base interactions energy: -405.301
where: short stacking energy: -147.281
Base-Backbone interact. energy: -0.559
local terms energy: -143.445772
where:
bonds (distance) C4'-P energy: -20.961
bonds (distance) P-C4' energy: -27.738
flat angles C4'-P-C4' energy: -34.403
flat angles P-C4'-P energy: -19.465
tors. eta vs tors. theta energy: -40.880
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -521.630705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.630705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.120587 (E_RNA)
where:
Base-Base interactions energy: -384.835
where: short stacking energy: -137.334
Base-Backbone interact. energy: 1.397
local terms energy: -142.543802
where:
bonds (distance) C4'-P energy: -31.351
bonds (distance) P-C4' energy: -24.745
flat angles C4'-P-C4' energy: -26.244
flat angles P-C4'-P energy: -20.615
tors. eta vs tors. theta energy: -39.589
Dist. restrs. and SS energy: 3.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -415.208500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.208500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.375970 (E_RNA)
where:
Base-Base interactions energy: -308.993
where: short stacking energy: -107.261
Base-Backbone interact. energy: 2.443
local terms energy: -112.826420
where:
bonds (distance) C4'-P energy: -24.297
bonds (distance) P-C4' energy: -18.744
flat angles C4'-P-C4' energy: -27.236
flat angles P-C4'-P energy: -13.395
tors. eta vs tors. theta energy: -29.155
Dist. restrs. and SS energy: 4.167 (S_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: 149
Temperature: 0.900000
Total energy: -636.772440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.772440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.901260 (E_RNA)
where:
Base-Base interactions energy: -466.799
where: short stacking energy: -175.590
Base-Backbone interact. energy: -0.002
local terms energy: -171.271818
where:
bonds (distance) C4'-P energy: -33.594
bonds (distance) P-C4' energy: -28.875
flat angles C4'-P-C4' energy: -32.620
flat angles P-C4'-P energy: -24.174
tors. eta vs tors. theta energy: -52.008
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -633.234900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.234900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.315044 (E_RNA)
where:
Base-Base interactions energy: -465.221
where: short stacking energy: -178.269
Base-Backbone interact. energy: -0.043
local terms energy: -168.051146
where:
bonds (distance) C4'-P energy: -26.799
bonds (distance) P-C4' energy: -33.410
flat angles C4'-P-C4' energy: -30.310
flat angles P-C4'-P energy: -24.484
tors. eta vs tors. theta energy: -53.048
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -621.774644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.774644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.957065 (E_RNA)
where:
Base-Base interactions energy: -454.643
where: short stacking energy: -177.656
Base-Backbone interact. energy: -0.000
local terms energy: -167.313775
where:
bonds (distance) C4'-P energy: -29.815
bonds (distance) P-C4' energy: -30.603
flat angles C4'-P-C4' energy: -32.319
flat angles P-C4'-P energy: -23.260
tors. eta vs tors. theta energy: -51.317
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -614.264873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.264873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.896804 (E_RNA)
where:
Base-Base interactions energy: -457.207
where: short stacking energy: -176.216
Base-Backbone interact. energy: -0.123
local terms energy: -157.566816
where:
bonds (distance) C4'-P energy: -29.293
bonds (distance) P-C4' energy: -23.911
flat angles C4'-P-C4' energy: -31.721
flat angles P-C4'-P energy: -20.818
tors. eta vs tors. theta energy: -51.823
Dist. restrs. and SS energy: 0.632 (S_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: 149
Temperature: 1.100000
Total energy: -557.326076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.326076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.102927 (E_RNA)
where:
Base-Base interactions energy: -410.907
where: short stacking energy: -155.191
Base-Backbone interact. energy: 1.011
local terms energy: -149.207050
where:
bonds (distance) C4'-P energy: -25.416
bonds (distance) P-C4' energy: -30.130
flat angles C4'-P-C4' energy: -31.547
flat angles P-C4'-P energy: -21.123
tors. eta vs tors. theta energy: -40.991
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -576.017867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.017867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.923908 (E_RNA)
where:
Base-Base interactions energy: -417.789
where: short stacking energy: -156.359
Base-Backbone interact. energy: -0.432
local terms energy: -158.702128
where:
bonds (distance) C4'-P energy: -32.165
bonds (distance) P-C4' energy: -26.226
flat angles C4'-P-C4' energy: -35.703
flat angles P-C4'-P energy: -20.965
tors. eta vs tors. theta energy: -43.643
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -545.228828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.228828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.243185 (E_RNA)
where:
Base-Base interactions energy: -405.619
where: short stacking energy: -149.604
Base-Backbone interact. energy: -0.304
local terms energy: -141.320297
where:
bonds (distance) C4'-P energy: -25.905
bonds (distance) P-C4' energy: -27.680
flat angles C4'-P-C4' energy: -30.869
flat angles P-C4'-P energy: -14.565
tors. eta vs tors. theta energy: -42.301
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -544.902635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.902635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.307302 (E_RNA)
where:
Base-Base interactions energy: -414.865
where: short stacking energy: -157.723
Base-Backbone interact. energy: -0.158
local terms energy: -131.285079
where:
bonds (distance) C4'-P energy: -21.598
bonds (distance) P-C4' energy: -20.967
flat angles C4'-P-C4' energy: -31.119
flat angles P-C4'-P energy: -16.783
tors. eta vs tors. theta energy: -40.818
Dist. restrs. and SS energy: 1.405 (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: 6
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -511.324957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.324957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.200902 (E_RNA)
where:
Base-Base interactions energy: -389.283
where: short stacking energy: -144.324
Base-Backbone interact. energy: -0.429
local terms energy: -125.489799
where:
bonds (distance) C4'-P energy: -22.630
bonds (distance) P-C4' energy: -17.201
flat angles C4'-P-C4' energy: -33.340
flat angles P-C4'-P energy: -9.573
tors. eta vs tors. theta energy: -42.746
Dist. restrs. and SS energy: 3.876 (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: 10
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -430.058536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.058536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.301021 (E_RNA)
where:
Base-Base interactions energy: -318.355
where: short stacking energy: -114.777
Base-Backbone interact. energy: 3.517
local terms energy: -119.463384
where:
bonds (distance) C4'-P energy: -23.901
bonds (distance) P-C4' energy: -24.971
flat angles C4'-P-C4' energy: -22.493
flat angles P-C4'-P energy: -19.051
tors. eta vs tors. theta energy: -29.047
Dist. restrs. and SS energy: 4.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -640.495361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.495361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.686907 (E_RNA)
where:
Base-Base interactions energy: -469.652
where: short stacking energy: -180.685
Base-Backbone interact. energy: -0.006
local terms energy: -172.506148
where:
bonds (distance) C4'-P energy: -27.961
bonds (distance) P-C4' energy: -34.502
flat angles C4'-P-C4' energy: -34.732
flat angles P-C4'-P energy: -23.390
tors. eta vs tors. theta energy: -51.922
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -633.804918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.804918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.191640 (E_RNA)
where:
Base-Base interactions energy: -458.166
where: short stacking energy: -177.317
Base-Backbone interact. energy: -0.000
local terms energy: -176.025308
where:
bonds (distance) C4'-P energy: -31.975
bonds (distance) P-C4' energy: -29.974
flat angles C4'-P-C4' energy: -35.839
flat angles P-C4'-P energy: -25.035
tors. eta vs tors. theta energy: -53.202
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -627.810617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.810617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.080294 (E_RNA)
where:
Base-Base interactions energy: -454.265
where: short stacking energy: -172.421
Base-Backbone interact. energy: -0.001
local terms energy: -173.814597
where:
bonds (distance) C4'-P energy: -26.212
bonds (distance) P-C4' energy: -30.577
flat angles C4'-P-C4' energy: -36.516
flat angles P-C4'-P energy: -28.148
tors. eta vs tors. theta energy: -52.362
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -620.830073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.830073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.221500 (E_RNA)
where:
Base-Base interactions energy: -446.293
where: short stacking energy: -173.481
Base-Backbone interact. energy: -0.003
local terms energy: -174.925619
where:
bonds (distance) C4'-P energy: -34.583
bonds (distance) P-C4' energy: -26.235
flat angles C4'-P-C4' energy: -36.237
flat angles P-C4'-P energy: -25.861
tors. eta vs tors. theta energy: -52.010
Dist. restrs. and SS energy: 0.391 (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: 1
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -570.127725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.127725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.372727 (E_RNA)
where:
Base-Base interactions energy: -422.377
where: short stacking energy: -153.249
Base-Backbone interact. energy: -1.228
local terms energy: -146.767294
where:
bonds (distance) C4'-P energy: -28.130
bonds (distance) P-C4' energy: -23.377
flat angles C4'-P-C4' energy: -30.242
flat angles P-C4'-P energy: -21.703
tors. eta vs tors. theta energy: -43.315
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -551.981058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.981058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.579752 (E_RNA)
where:
Base-Base interactions energy: -406.789
where: short stacking energy: -145.678
Base-Backbone interact. energy: -0.596
local terms energy: -145.194192
where:
bonds (distance) C4'-P energy: -29.093
bonds (distance) P-C4' energy: -18.605
flat angles C4'-P-C4' energy: -29.824
flat angles P-C4'-P energy: -25.327
tors. eta vs tors. theta energy: -42.346
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -548.765024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.765024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.588219 (E_RNA)
where:
Base-Base interactions energy: -412.528
where: short stacking energy: -146.859
Base-Backbone interact. energy: -0.340
local terms energy: -136.719642
where:
bonds (distance) C4'-P energy: -9.172
bonds (distance) P-C4' energy: -34.662
flat angles C4'-P-C4' energy: -29.930
flat angles P-C4'-P energy: -20.379
tors. eta vs tors. theta energy: -42.576
Dist. restrs. and SS energy: 0.823 (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: 7
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -538.494044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.494044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.989427 (E_RNA)
where:
Base-Base interactions energy: -395.859
where: short stacking energy: -141.827
Base-Backbone interact. energy: -1.014
local terms energy: -143.116423
where:
bonds (distance) C4'-P energy: -22.427
bonds (distance) P-C4' energy: -24.023
flat angles C4'-P-C4' energy: -34.060
flat angles P-C4'-P energy: -21.586
tors. eta vs tors. theta energy: -41.021
Dist. restrs. and SS energy: 1.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -539.092721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.092721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.939882 (E_RNA)
where:
Base-Base interactions energy: -394.481
where: short stacking energy: -146.071
Base-Backbone interact. energy: 1.630
local terms energy: -149.088728
where:
bonds (distance) C4'-P energy: -28.105
bonds (distance) P-C4' energy: -26.639
flat angles C4'-P-C4' energy: -31.727
flat angles P-C4'-P energy: -23.248
tors. eta vs tors. theta energy: -39.369
Dist. restrs. and SS energy: 2.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -444.084275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.084275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.935543 (E_RNA)
where:
Base-Base interactions energy: -330.798
where: short stacking energy: -126.345
Base-Backbone interact. energy: 1.334
local terms energy: -125.471293
where:
bonds (distance) C4'-P energy: -24.105
bonds (distance) P-C4' energy: -28.370
flat angles C4'-P-C4' energy: -26.439
flat angles P-C4'-P energy: -17.268
tors. eta vs tors. theta energy: -29.289
Dist. restrs. and SS energy: 10.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -640.222371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.222371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.355525 (E_RNA)
where:
Base-Base interactions energy: -468.196
where: short stacking energy: -175.636
Base-Backbone interact. energy: -0.001
local terms energy: -172.157611
where:
bonds (distance) C4'-P energy: -32.179
bonds (distance) P-C4' energy: -28.579
flat angles C4'-P-C4' energy: -31.545
flat angles P-C4'-P energy: -29.427
tors. eta vs tors. theta energy: -50.427
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -632.867388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.867388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.947907 (E_RNA)
where:
Base-Base interactions energy: -464.936
where: short stacking energy: -180.528
Base-Backbone interact. energy: -0.252
local terms energy: -167.759652
where:
bonds (distance) C4'-P energy: -21.111
bonds (distance) P-C4' energy: -30.889
flat angles C4'-P-C4' energy: -34.051
flat angles P-C4'-P energy: -28.885
tors. eta vs tors. theta energy: -52.824
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -615.661196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.661196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.000812 (E_RNA)
where:
Base-Base interactions energy: -455.787
where: short stacking energy: -175.141
Base-Backbone interact. energy: -0.001
local terms energy: -160.213198
where:
bonds (distance) C4'-P energy: -27.163
bonds (distance) P-C4' energy: -26.226
flat angles C4'-P-C4' energy: -29.022
flat angles P-C4'-P energy: -26.379
tors. eta vs tors. theta energy: -51.424
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -615.077763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.077763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.756369 (E_RNA)
where:
Base-Base interactions energy: -446.921
where: short stacking energy: -172.340
Base-Backbone interact. energy: -0.122
local terms energy: -168.713099
where:
bonds (distance) C4'-P energy: -30.166
bonds (distance) P-C4' energy: -31.386
flat angles C4'-P-C4' energy: -32.595
flat angles P-C4'-P energy: -23.468
tors. eta vs tors. theta energy: -51.097
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -566.102233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.102233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.681848 (E_RNA)
where:
Base-Base interactions energy: -425.917
where: short stacking energy: -155.835
Base-Backbone interact. energy: 0.077
local terms energy: -140.841441
where:
bonds (distance) C4'-P energy: -23.683
bonds (distance) P-C4' energy: -33.178
flat angles C4'-P-C4' energy: -25.034
flat angles P-C4'-P energy: -17.646
tors. eta vs tors. theta energy: -41.300
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -563.460544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.460544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.553221 (E_RNA)
where:
Base-Base interactions energy: -417.276
where: short stacking energy: -153.628
Base-Backbone interact. energy: 4.609
local terms energy: -150.886232
where:
bonds (distance) C4'-P energy: -26.742
bonds (distance) P-C4' energy: -28.898
flat angles C4'-P-C4' energy: -31.433
flat angles P-C4'-P energy: -23.411
tors. eta vs tors. theta energy: -40.401
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -547.298547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.298547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.837044 (E_RNA)
where:
Base-Base interactions energy: -404.144
where: short stacking energy: -144.827
Base-Backbone interact. energy: 0.225
local terms energy: -143.918397
where:
bonds (distance) C4'-P energy: -25.167
bonds (distance) P-C4' energy: -26.836
flat angles C4'-P-C4' energy: -26.753
flat angles P-C4'-P energy: -24.777
tors. eta vs tors. theta energy: -40.386
Dist. restrs. and SS energy: 0.538 (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: 7
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -552.818779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.818779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.327373 (E_RNA)
where:
Base-Base interactions energy: -416.653
where: short stacking energy: -152.204
Base-Backbone interact. energy: 0.253
local terms energy: -136.927639
where:
bonds (distance) C4'-P energy: -19.276
bonds (distance) P-C4' energy: -23.947
flat angles C4'-P-C4' energy: -32.371
flat angles P-C4'-P energy: -20.852
tors. eta vs tors. theta energy: -40.481
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -527.728291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.728291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.326752 (E_RNA)
where:
Base-Base interactions energy: -405.697
where: short stacking energy: -153.197
Base-Backbone interact. energy: 1.337
local terms energy: -123.966435
where:
bonds (distance) C4'-P energy: -12.414
bonds (distance) P-C4' energy: -21.738
flat angles C4'-P-C4' energy: -31.106
flat angles P-C4'-P energy: -15.637
tors. eta vs tors. theta energy: -43.072
Dist. restrs. and SS energy: 0.598 (S_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: 151
Temperature: 1.350000
Total energy: -446.373521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.373521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.435916 (E_RNA)
where:
Base-Base interactions energy: -347.733
where: short stacking energy: -121.948
Base-Backbone interact. energy: -0.142
local terms energy: -100.560992
where:
bonds (distance) C4'-P energy: -14.556
bonds (distance) P-C4' energy: -20.715
flat angles C4'-P-C4' energy: -27.285
flat angles P-C4'-P energy: -13.645
tors. eta vs tors. theta energy: -24.360
Dist. restrs. and SS energy: 2.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -638.412275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.412275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.719495 (E_RNA)
where:
Base-Base interactions energy: -463.948
where: short stacking energy: -180.216
Base-Backbone interact. energy: -0.015
local terms energy: -177.375321
where:
bonds (distance) C4'-P energy: -29.992
bonds (distance) P-C4' energy: -32.615
flat angles C4'-P-C4' energy: -36.387
flat angles P-C4'-P energy: -24.863
tors. eta vs tors. theta energy: -53.519
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.619 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -639.818071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.818071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.098797 (E_RNA)
where:
Base-Base interactions energy: -464.893
where: short stacking energy: -177.293
Base-Backbone interact. energy: -0.002
local terms energy: -175.204403
where:
bonds (distance) C4'-P energy: -29.583
bonds (distance) P-C4' energy: -31.908
flat angles C4'-P-C4' energy: -35.175
flat angles P-C4'-P energy: -25.479
tors. eta vs tors. theta energy: -53.060
Dist. restrs. and SS energy: 0.281 (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: 2
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -632.000398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.000398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.196306 (E_RNA)
where:
Base-Base interactions energy: -463.626
where: short stacking energy: -178.053
Base-Backbone interact. energy: -0.004
local terms energy: -168.566264
where:
bonds (distance) C4'-P energy: -31.358
bonds (distance) P-C4' energy: -24.456
flat angles C4'-P-C4' energy: -36.390
flat angles P-C4'-P energy: -21.866
tors. eta vs tors. theta energy: -54.496
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -606.972704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.972704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.172351 (E_RNA)
where:
Base-Base interactions energy: -455.400
where: short stacking energy: -170.957
Base-Backbone interact. energy: -0.001
local terms energy: -151.771008
where:
bonds (distance) C4'-P energy: -24.216
bonds (distance) P-C4' energy: -23.748
flat angles C4'-P-C4' energy: -27.334
flat angles P-C4'-P energy: -25.662
tors. eta vs tors. theta energy: -50.810
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -571.688163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.688163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.725457 (E_RNA)
where:
Base-Base interactions energy: -417.622
where: short stacking energy: -154.760
Base-Backbone interact. energy: 3.483
local terms energy: -157.586776
where:
bonds (distance) C4'-P energy: -29.172
bonds (distance) P-C4' energy: -36.219
flat angles C4'-P-C4' energy: -28.875
flat angles P-C4'-P energy: -21.398
tors. eta vs tors. theta energy: -41.923
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -566.085108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.085108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.132564 (E_RNA)
where:
Base-Base interactions energy: -412.625
where: short stacking energy: -147.272
Base-Backbone interact. energy: -0.334
local terms energy: -154.174190
where:
bonds (distance) C4'-P energy: -26.166
bonds (distance) P-C4' energy: -28.390
flat angles C4'-P-C4' energy: -29.666
flat angles P-C4'-P energy: -24.087
tors. eta vs tors. theta energy: -45.865
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -566.881361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.881361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.973763 (E_RNA)
where:
Base-Base interactions energy: -435.670
where: short stacking energy: -160.334
Base-Backbone interact. energy: -0.332
local terms energy: -133.760456
where:
bonds (distance) C4'-P energy: -17.246
bonds (distance) P-C4' energy: -26.232
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -19.187
tors. eta vs tors. theta energy: -40.319
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.789 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -548.024456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.024456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.591918 (E_RNA)
where:
Base-Base interactions energy: -402.215
where: short stacking energy: -143.852
Base-Backbone interact. energy: -0.882
local terms energy: -145.494869
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -26.475
flat angles C4'-P-C4' energy: -29.690
flat angles P-C4'-P energy: -22.362
tors. eta vs tors. theta energy: -41.633
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -541.126964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.126964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.712358 (E_RNA)
where:
Base-Base interactions energy: -405.840
where: short stacking energy: -142.627
Base-Backbone interact. energy: 2.772
local terms energy: -138.644306
where:
bonds (distance) C4'-P energy: -20.705
bonds (distance) P-C4' energy: -25.475
flat angles C4'-P-C4' energy: -32.124
flat angles P-C4'-P energy: -21.503
tors. eta vs tors. theta energy: -38.838
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -428.984443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.984443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.982729 (E_RNA)
where:
Base-Base interactions energy: -324.351
where: short stacking energy: -114.024
Base-Backbone interact. energy: -0.938
local terms energy: -108.812333
where:
bonds (distance) C4'-P energy: -18.545
bonds (distance) P-C4' energy: -21.256
flat angles C4'-P-C4' energy: -24.282
flat angles P-C4'-P energy: -17.012
tors. eta vs tors. theta energy: -27.718
Dist. restrs. and SS energy: 4.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -640.225463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.225463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.795939 (E_RNA)
where:
Base-Base interactions energy: -467.098
where: short stacking energy: -179.156
Base-Backbone interact. energy: -0.002
local terms energy: -173.695493
where:
bonds (distance) C4'-P energy: -32.048
bonds (distance) P-C4' energy: -27.807
flat angles C4'-P-C4' energy: -34.457
flat angles P-C4'-P energy: -24.923
tors. eta vs tors. theta energy: -54.461
Dist. restrs. and SS energy: 0.570 (S_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: 153
Temperature: 0.950000
Total energy: -630.267708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.267708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.342804 (E_RNA)
where:
Base-Base interactions energy: -460.279
where: short stacking energy: -174.488
Base-Backbone interact. energy: -0.166
local terms energy: -169.898357
where:
bonds (distance) C4'-P energy: -30.866
bonds (distance) P-C4' energy: -29.792
flat angles C4'-P-C4' energy: -30.774
flat angles P-C4'-P energy: -26.991
tors. eta vs tors. theta energy: -51.476
Dist. restrs. and SS energy: 0.075 (S_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: 153
Temperature: 1.000000
Total energy: -629.349254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.349254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.481353 (E_RNA)
where:
Base-Base interactions energy: -460.487
where: short stacking energy: -176.592
Base-Backbone interact. energy: -0.001
local terms energy: -169.264016
where:
bonds (distance) C4'-P energy: -32.098
bonds (distance) P-C4' energy: -27.779
flat angles C4'-P-C4' energy: -30.210
flat angles P-C4'-P energy: -27.379
tors. eta vs tors. theta energy: -51.798
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -615.022751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.022751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.465591 (E_RNA)
where:
Base-Base interactions energy: -450.623
where: short stacking energy: -169.736
Base-Backbone interact. energy: -0.001
local terms energy: -164.841484
where:
bonds (distance) C4'-P energy: -27.840
bonds (distance) P-C4' energy: -25.380
flat angles C4'-P-C4' energy: -33.849
flat angles P-C4'-P energy: -25.288
tors. eta vs tors. theta energy: -52.485
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -572.691747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.691747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.915188 (E_RNA)
where:
Base-Base interactions energy: -424.884
where: short stacking energy: -158.653
Base-Backbone interact. energy: -1.242
local terms energy: -146.789594
where:
bonds (distance) C4'-P energy: -28.444
bonds (distance) P-C4' energy: -24.530
flat angles C4'-P-C4' energy: -26.652
flat angles P-C4'-P energy: -19.986
tors. eta vs tors. theta energy: -47.178
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -574.672498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.672498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.070068 (E_RNA)
where:
Base-Base interactions energy: -423.153
where: short stacking energy: -156.502
Base-Backbone interact. energy: 0.026
local terms energy: -151.943096
where:
bonds (distance) C4'-P energy: -26.807
bonds (distance) P-C4' energy: -29.508
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -22.462
tors. eta vs tors. theta energy: -40.470
Dist. restrs. and SS energy: 0.398 (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: 7
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -541.004848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.004848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.207716 (E_RNA)
where:
Base-Base interactions energy: -403.572
where: short stacking energy: -155.434
Base-Backbone interact. energy: -0.271
local terms energy: -139.364614
where:
bonds (distance) C4'-P energy: -23.020
bonds (distance) P-C4' energy: -21.436
flat angles C4'-P-C4' energy: -31.314
flat angles P-C4'-P energy: -17.937
tors. eta vs tors. theta energy: -45.658
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -557.227010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.227010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.830453 (E_RNA)
where:
Base-Base interactions energy: -414.916
where: short stacking energy: -154.378
Base-Backbone interact. energy: -0.538
local terms energy: -142.375794
where:
bonds (distance) C4'-P energy: -26.045
bonds (distance) P-C4' energy: -20.255
flat angles C4'-P-C4' energy: -33.334
flat angles P-C4'-P energy: -23.754
tors. eta vs tors. theta energy: -38.988
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -529.228921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.228921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.594601 (E_RNA)
where:
Base-Base interactions energy: -408.312
where: short stacking energy: -156.524
Base-Backbone interact. energy: 0.774
local terms energy: -123.057032
where:
bonds (distance) C4'-P energy: -16.026
bonds (distance) P-C4' energy: -27.351
flat angles C4'-P-C4' energy: -25.022
flat angles P-C4'-P energy: -16.540
tors. eta vs tors. theta energy: -38.119
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -398.653276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.653276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.239114 (E_RNA)
where:
Base-Base interactions energy: -303.427
where: short stacking energy: -110.133
Base-Backbone interact. energy: 4.607
local terms energy: -111.436762
where:
bonds (distance) C4'-P energy: -18.992
bonds (distance) P-C4' energy: -25.405
flat angles C4'-P-C4' energy: -25.573
flat angles P-C4'-P energy: -13.004
tors. eta vs tors. theta energy: -28.462
Dist. restrs. and SS energy: 11.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -635.111359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.111359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.319916 (E_RNA)
where:
Base-Base interactions energy: -462.981
where: short stacking energy: -176.437
Base-Backbone interact. energy: -0.280
local terms energy: -172.058567
where:
bonds (distance) C4'-P energy: -32.537
bonds (distance) P-C4' energy: -30.631
flat angles C4'-P-C4' energy: -34.266
flat angles P-C4'-P energy: -24.534
tors. eta vs tors. theta energy: -50.091
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -631.215970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.215970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.349170 (E_RNA)
where:
Base-Base interactions energy: -465.696
where: short stacking energy: -179.239
Base-Backbone interact. energy: -0.123
local terms energy: -165.909507
where:
bonds (distance) C4'-P energy: -26.523
bonds (distance) P-C4' energy: -26.601
flat angles C4'-P-C4' energy: -35.480
flat angles P-C4'-P energy: -24.544
tors. eta vs tors. theta energy: -52.762
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -627.218191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.218191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.447412 (E_RNA)
where:
Base-Base interactions energy: -467.395
where: short stacking energy: -178.175
Base-Backbone interact. energy: -0.002
local terms energy: -160.050547
where:
bonds (distance) C4'-P energy: -22.541
bonds (distance) P-C4' energy: -31.116
flat angles C4'-P-C4' energy: -32.828
flat angles P-C4'-P energy: -23.683
tors. eta vs tors. theta energy: -49.882
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -611.488120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.488120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.760934 (E_RNA)
where:
Base-Base interactions energy: -451.674
where: short stacking energy: -169.075
Base-Backbone interact. energy: -0.001
local terms energy: -160.086011
where:
bonds (distance) C4'-P energy: -25.287
bonds (distance) P-C4' energy: -30.807
flat angles C4'-P-C4' energy: -28.631
flat angles P-C4'-P energy: -24.995
tors. eta vs tors. theta energy: -50.366
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -581.284839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.284839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.899822 (E_RNA)
where:
Base-Base interactions energy: -420.903
where: short stacking energy: -160.743
Base-Backbone interact. energy: -1.287
local terms energy: -159.709795
where:
bonds (distance) C4'-P energy: -29.656
bonds (distance) P-C4' energy: -27.912
flat angles C4'-P-C4' energy: -33.628
flat angles P-C4'-P energy: -24.986
tors. eta vs tors. theta energy: -43.527
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -555.217609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.217609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.056211 (E_RNA)
where:
Base-Base interactions energy: -417.936
where: short stacking energy: -151.784
Base-Backbone interact. energy: -0.999
local terms energy: -137.121026
where:
bonds (distance) C4'-P energy: -26.125
bonds (distance) P-C4' energy: -17.407
flat angles C4'-P-C4' energy: -32.418
flat angles P-C4'-P energy: -19.310
tors. eta vs tors. theta energy: -41.861
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -570.532504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.532504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.852423 (E_RNA)
where:
Base-Base interactions energy: -417.479
where: short stacking energy: -153.853
Base-Backbone interact. energy: -0.967
local terms energy: -152.406243
where:
bonds (distance) C4'-P energy: -32.467
bonds (distance) P-C4' energy: -25.978
flat angles C4'-P-C4' energy: -29.048
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -42.302
Dist. restrs. and SS energy: 0.320 (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: 6
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -545.742809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.742809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.527649 (E_RNA)
where:
Base-Base interactions energy: -406.080
where: short stacking energy: -146.743
Base-Backbone interact. energy: 2.128
local terms energy: -142.575329
where:
bonds (distance) C4'-P energy: -28.588
bonds (distance) P-C4' energy: -15.245
flat angles C4'-P-C4' energy: -32.914
flat angles P-C4'-P energy: -23.591
tors. eta vs tors. theta energy: -42.238
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -522.541250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.541250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.091284 (E_RNA)
where:
Base-Base interactions energy: -386.163
where: short stacking energy: -143.047
Base-Backbone interact. energy: 0.928
local terms energy: -138.856587
where:
bonds (distance) C4'-P energy: -29.366
bonds (distance) P-C4' energy: -21.923
flat angles C4'-P-C4' energy: -31.131
flat angles P-C4'-P energy: -15.965
tors. eta vs tors. theta energy: -40.470
Dist. restrs. and SS energy: 1.550 (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: 10
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -400.994336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.994336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.326257 (E_RNA)
where:
Base-Base interactions energy: -301.294
where: short stacking energy: -110.849
Base-Backbone interact. energy: 2.974
local terms energy: -114.108504
where:
bonds (distance) C4'-P energy: -21.686
bonds (distance) P-C4' energy: -30.795
flat angles C4'-P-C4' energy: -21.615
flat angles P-C4'-P energy: -16.023
tors. eta vs tors. theta energy: -23.989
Dist. restrs. and SS energy: 10.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -637.349017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.349017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.784443 (E_RNA)
where:
Base-Base interactions energy: -466.025
where: short stacking energy: -183.088
Base-Backbone interact. energy: -0.174
local terms energy: -171.585293
where:
bonds (distance) C4'-P energy: -33.374
bonds (distance) P-C4' energy: -26.988
flat angles C4'-P-C4' energy: -34.372
flat angles P-C4'-P energy: -26.591
tors. eta vs tors. theta energy: -50.261
Dist. restrs. and SS energy: 0.435 (S_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: -630.758500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.758500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.843290 (E_RNA)
where:
Base-Base interactions energy: -464.733
where: short stacking energy: -176.643
Base-Backbone interact. energy: -0.001
local terms energy: -166.109127
where:
bonds (distance) C4'-P energy: -22.690
bonds (distance) P-C4' energy: -30.488
flat angles C4'-P-C4' energy: -34.197
flat angles P-C4'-P energy: -26.131
tors. eta vs tors. theta energy: -52.603
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -627.033462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.033462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.586757 (E_RNA)
where:
Base-Base interactions energy: -458.971
where: short stacking energy: -172.751
Base-Backbone interact. energy: -0.001
local terms energy: -168.614382
where:
bonds (distance) C4'-P energy: -29.640
bonds (distance) P-C4' energy: -32.760
flat angles C4'-P-C4' energy: -33.024
flat angles P-C4'-P energy: -21.360
tors. eta vs tors. theta energy: -51.832
Dist. restrs. and SS energy: 0.553 (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: 5
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -613.899328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.899328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.054516 (E_RNA)
where:
Base-Base interactions energy: -455.215
where: short stacking energy: -170.776
Base-Backbone interact. energy: -0.002
local terms energy: -158.838111
where:
bonds (distance) C4'-P energy: -25.091
bonds (distance) P-C4' energy: -30.872
flat angles C4'-P-C4' energy: -31.254
flat angles P-C4'-P energy: -20.635
tors. eta vs tors. theta energy: -50.987
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -581.650540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.650540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.808482 (E_RNA)
where:
Base-Base interactions energy: -428.143
where: short stacking energy: -157.664
Base-Backbone interact. energy: -0.440
local terms energy: -153.225228
where:
bonds (distance) C4'-P energy: -21.520
bonds (distance) P-C4' energy: -30.628
flat angles C4'-P-C4' energy: -33.318
flat angles P-C4'-P energy: -23.244
tors. eta vs tors. theta energy: -44.515
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -558.033073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.033073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.841720 (E_RNA)
where:
Base-Base interactions energy: -415.549
where: short stacking energy: -152.644
Base-Backbone interact. energy: -0.994
local terms energy: -142.298648
where:
bonds (distance) C4'-P energy: -29.934
bonds (distance) P-C4' energy: -25.933
flat angles C4'-P-C4' energy: -23.608
flat angles P-C4'-P energy: -20.870
tors. eta vs tors. theta energy: -41.953
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -542.204424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.204424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.537555 (E_RNA)
where:
Base-Base interactions energy: -399.115
where: short stacking energy: -145.509
Base-Backbone interact. energy: -0.520
local terms energy: -143.901820
where:
bonds (distance) C4'-P energy: -15.320
bonds (distance) P-C4' energy: -29.848
flat angles C4'-P-C4' energy: -34.514
flat angles P-C4'-P energy: -24.596
tors. eta vs tors. theta energy: -39.624
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -545.525922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.525922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.132306 (E_RNA)
where:
Base-Base interactions energy: -410.895
where: short stacking energy: -155.263
Base-Backbone interact. energy: -0.295
local terms energy: -134.942472
where:
bonds (distance) C4'-P energy: -26.373
bonds (distance) P-C4' energy: -24.550
flat angles C4'-P-C4' energy: -29.188
flat angles P-C4'-P energy: -19.662
tors. eta vs tors. theta energy: -35.169
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -549.570739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.570739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.585891 (E_RNA)
where:
Base-Base interactions energy: -400.275
where: short stacking energy: -152.735
Base-Backbone interact. energy: -1.051
local terms energy: -150.260303
where:
bonds (distance) C4'-P energy: -26.206
bonds (distance) P-C4' energy: -29.290
flat angles C4'-P-C4' energy: -32.113
flat angles P-C4'-P energy: -20.343
tors. eta vs tors. theta energy: -42.308
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -402.657908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.657908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.773168 (E_RNA)
where:
Base-Base interactions energy: -309.657
where: short stacking energy: -101.697
Base-Backbone interact. energy: 2.242
local terms energy: -101.357569
where:
bonds (distance) C4'-P energy: -20.781
bonds (distance) P-C4' energy: -21.094
flat angles C4'-P-C4' energy: -22.584
flat angles P-C4'-P energy: -11.752
tors. eta vs tors. theta energy: -25.147
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: 8
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -638.025478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.025478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.264060 (E_RNA)
where:
Base-Base interactions energy: -470.519
where: short stacking energy: -179.550
Base-Backbone interact. energy: -0.000
local terms energy: -167.745185
where:
bonds (distance) C4'-P energy: -28.831
bonds (distance) P-C4' energy: -25.359
flat angles C4'-P-C4' energy: -35.574
flat angles P-C4'-P energy: -23.616
tors. eta vs tors. theta energy: -54.365
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -628.400667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.400667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.875378 (E_RNA)
where:
Base-Base interactions energy: -459.862
where: short stacking energy: -171.665
Base-Backbone interact. energy: -0.000
local terms energy: -169.259537
where:
bonds (distance) C4'-P energy: -28.861
bonds (distance) P-C4' energy: -29.469
flat angles C4'-P-C4' energy: -34.393
flat angles P-C4'-P energy: -24.965
tors. eta vs tors. theta energy: -51.572
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -619.739391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.739391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.894428 (E_RNA)
where:
Base-Base interactions energy: -459.255
where: short stacking energy: -177.648
Base-Backbone interact. energy: -0.364
local terms energy: -160.692452
where:
bonds (distance) C4'-P energy: -22.151
bonds (distance) P-C4' energy: -27.099
flat angles C4'-P-C4' energy: -34.837
flat angles P-C4'-P energy: -23.528
tors. eta vs tors. theta energy: -53.077
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -613.371231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.371231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.689537 (E_RNA)
where:
Base-Base interactions energy: -454.536
where: short stacking energy: -172.995
Base-Backbone interact. energy: -0.124
local terms energy: -159.030049
where:
bonds (distance) C4'-P energy: -27.420
bonds (distance) P-C4' energy: -25.889
flat angles C4'-P-C4' energy: -31.604
flat angles P-C4'-P energy: -21.603
tors. eta vs tors. theta energy: -52.513
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -568.746224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.746224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.191321 (E_RNA)
where:
Base-Base interactions energy: -413.208
where: short stacking energy: -146.306
Base-Backbone interact. energy: -0.119
local terms energy: -156.421577
where:
bonds (distance) C4'-P energy: -25.972
bonds (distance) P-C4' energy: -33.873
flat angles C4'-P-C4' energy: -29.893
flat angles P-C4'-P energy: -25.746
tors. eta vs tors. theta energy: -40.938
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -561.395002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.395002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.508746 (E_RNA)
where:
Base-Base interactions energy: -418.258
where: short stacking energy: -153.342
Base-Backbone interact. energy: 0.729
local terms energy: -144.980448
where:
bonds (distance) C4'-P energy: -25.111
bonds (distance) P-C4' energy: -26.685
flat angles C4'-P-C4' energy: -32.146
flat angles P-C4'-P energy: -17.969
tors. eta vs tors. theta energy: -43.069
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -533.918706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.918706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.752183 (E_RNA)
where:
Base-Base interactions energy: -401.162
where: short stacking energy: -148.709
Base-Backbone interact. energy: 2.007
local terms energy: -135.597344
where:
bonds (distance) C4'-P energy: -15.915
bonds (distance) P-C4' energy: -26.298
flat angles C4'-P-C4' energy: -31.611
flat angles P-C4'-P energy: -20.482
tors. eta vs tors. theta energy: -41.292
Dist. restrs. and SS energy: 0.833 (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: 9
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -547.873282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.873282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.360439 (E_RNA)
where:
Base-Base interactions energy: -404.891
where: short stacking energy: -138.361
Base-Backbone interact. energy: 1.110
local terms energy: -145.578655
where:
bonds (distance) C4'-P energy: -22.837
bonds (distance) P-C4' energy: -26.126
flat angles C4'-P-C4' energy: -31.737
flat angles P-C4'-P energy: -22.672
tors. eta vs tors. theta energy: -42.206
Dist. restrs. and SS energy: 1.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -534.120356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.120356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.981794 (E_RNA)
where:
Base-Base interactions energy: -393.220
where: short stacking energy: -142.540
Base-Backbone interact. energy: -0.830
local terms energy: -140.931411
where:
bonds (distance) C4'-P energy: -27.604
bonds (distance) P-C4' energy: -21.949
flat angles C4'-P-C4' energy: -30.624
flat angles P-C4'-P energy: -19.158
tors. eta vs tors. theta energy: -41.596
Dist. restrs. and SS energy: 0.861 (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: 156
Temperature: 1.350000
Total energy: -424.727914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.727914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.225770 (E_RNA)
where:
Base-Base interactions energy: -328.330
where: short stacking energy: -112.949
Base-Backbone interact. energy: 4.980
local terms energy: -106.515925
where:
bonds (distance) C4'-P energy: -27.952
bonds (distance) P-C4' energy: -27.253
flat angles C4'-P-C4' energy: -15.232
flat angles P-C4'-P energy: -13.290
tors. eta vs tors. theta energy: -22.789
Dist. restrs. and SS energy: 4.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -635.975561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.975561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.091095 (E_RNA)
where:
Base-Base interactions energy: -470.643
where: short stacking energy: -175.955
Base-Backbone interact. energy: -0.000
local terms energy: -165.447288
where:
bonds (distance) C4'-P energy: -31.610
bonds (distance) P-C4' energy: -29.800
flat angles C4'-P-C4' energy: -34.034
flat angles P-C4'-P energy: -19.273
tors. eta vs tors. theta energy: -50.730
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -630.738409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.738409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.968537 (E_RNA)
where:
Base-Base interactions energy: -465.344
where: short stacking energy: -175.515
Base-Backbone interact. energy: -0.166
local terms energy: -165.458424
where:
bonds (distance) C4'-P energy: -20.363
bonds (distance) P-C4' energy: -29.600
flat angles C4'-P-C4' energy: -37.473
flat angles P-C4'-P energy: -25.213
tors. eta vs tors. theta energy: -52.810
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -619.586764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.586764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.877584 (E_RNA)
where:
Base-Base interactions energy: -449.618
where: short stacking energy: -168.804
Base-Backbone interact. energy: -0.577
local terms energy: -169.682682
where:
bonds (distance) C4'-P energy: -30.088
bonds (distance) P-C4' energy: -31.315
flat angles C4'-P-C4' energy: -33.089
flat angles P-C4'-P energy: -26.050
tors. eta vs tors. theta energy: -49.140
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -611.441503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.441503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.659154 (E_RNA)
where:
Base-Base interactions energy: -449.627
where: short stacking energy: -172.191
Base-Backbone interact. energy: -0.082
local terms energy: -161.950522
where:
bonds (distance) C4'-P energy: -19.606
bonds (distance) P-C4' energy: -29.564
flat angles C4'-P-C4' energy: -35.341
flat angles P-C4'-P energy: -24.883
tors. eta vs tors. theta energy: -52.556
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -575.020046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.020046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.327151 (E_RNA)
where:
Base-Base interactions energy: -430.094
where: short stacking energy: -159.974
Base-Backbone interact. energy: -0.552
local terms energy: -145.944542
where:
bonds (distance) C4'-P energy: -25.885
bonds (distance) P-C4' energy: -21.857
flat angles C4'-P-C4' energy: -31.012
flat angles P-C4'-P energy: -23.598
tors. eta vs tors. theta energy: -43.592
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -548.020510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.020510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.670037 (E_RNA)
where:
Base-Base interactions energy: -411.614
where: short stacking energy: -148.066
Base-Backbone interact. energy: -1.456
local terms energy: -135.600239
where:
bonds (distance) C4'-P energy: -18.585
bonds (distance) P-C4' energy: -28.430
flat angles C4'-P-C4' energy: -27.544
flat angles P-C4'-P energy: -19.622
tors. eta vs tors. theta energy: -41.419
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -553.307397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.307397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.089209 (E_RNA)
where:
Base-Base interactions energy: -406.607
where: short stacking energy: -147.046
Base-Backbone interact. energy: -1.489
local terms energy: -145.992819
where:
bonds (distance) C4'-P energy: -25.143
bonds (distance) P-C4' energy: -29.213
flat angles C4'-P-C4' energy: -33.804
flat angles P-C4'-P energy: -15.063
tors. eta vs tors. theta energy: -42.771
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -538.256703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.256703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.234098 (E_RNA)
where:
Base-Base interactions energy: -391.591
where: short stacking energy: -147.331
Base-Backbone interact. energy: 2.561
local terms energy: -151.204629
where:
bonds (distance) C4'-P energy: -31.394
bonds (distance) P-C4' energy: -29.717
flat angles C4'-P-C4' energy: -32.408
flat angles P-C4'-P energy: -16.953
tors. eta vs tors. theta energy: -40.732
Dist. restrs. and SS energy: 1.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -546.019032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.019032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.637980 (E_RNA)
where:
Base-Base interactions energy: -394.673
where: short stacking energy: -143.360
Base-Backbone interact. energy: 0.775
local terms energy: -152.740254
where:
bonds (distance) C4'-P energy: -30.559
bonds (distance) P-C4' energy: -30.239
flat angles C4'-P-C4' energy: -29.261
flat angles P-C4'-P energy: -18.433
tors. eta vs tors. theta energy: -44.249
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -418.897045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.897045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.651863 (E_RNA)
where:
Base-Base interactions energy: -312.496
where: short stacking energy: -110.946
Base-Backbone interact. energy: -0.398
local terms energy: -112.758097
where:
bonds (distance) C4'-P energy: -24.269
bonds (distance) P-C4' energy: -22.751
flat angles C4'-P-C4' energy: -21.369
flat angles P-C4'-P energy: -16.112
tors. eta vs tors. theta energy: -28.256
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: 1, replica: 4
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -641.014447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.014447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.063289 (E_RNA)
where:
Base-Base interactions energy: -467.170
where: short stacking energy: -178.578
Base-Backbone interact. energy: -0.000
local terms energy: -174.689456
where:
bonds (distance) C4'-P energy: -26.479
bonds (distance) P-C4' energy: -34.940
flat angles C4'-P-C4' energy: -35.406
flat angles P-C4'-P energy: -23.761
tors. eta vs tors. theta energy: -54.103
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -627.333094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.333094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.825833 (E_RNA)
where:
Base-Base interactions energy: -453.551
where: short stacking energy: -172.827
Base-Backbone interact. energy: -0.000
local terms energy: -174.275074
where:
bonds (distance) C4'-P energy: -30.716
bonds (distance) P-C4' energy: -30.516
flat angles C4'-P-C4' energy: -35.768
flat angles P-C4'-P energy: -28.831
tors. eta vs tors. theta energy: -48.445
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -622.919479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.919479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.475126 (E_RNA)
where:
Base-Base interactions energy: -461.087
where: short stacking energy: -177.819
Base-Backbone interact. energy: -0.321
local terms energy: -162.067684
where:
bonds (distance) C4'-P energy: -27.652
bonds (distance) P-C4' energy: -22.634
flat angles C4'-P-C4' energy: -30.919
flat angles P-C4'-P energy: -29.899
tors. eta vs tors. theta energy: -50.964
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -621.218559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.218559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.369146 (E_RNA)
where:
Base-Base interactions energy: -457.962
where: short stacking energy: -174.733
Base-Backbone interact. energy: -0.001
local terms energy: -166.063667
where:
bonds (distance) C4'-P energy: -25.492
bonds (distance) P-C4' energy: -29.864
flat angles C4'-P-C4' energy: -34.201
flat angles P-C4'-P energy: -25.576
tors. eta vs tors. theta energy: -50.931
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.658 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -579.427444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.427444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.084768 (E_RNA)
where:
Base-Base interactions energy: -434.023
where: short stacking energy: -158.052
Base-Backbone interact. energy: -0.372
local terms energy: -147.329908
where:
bonds (distance) C4'-P energy: -23.252
bonds (distance) P-C4' energy: -30.318
flat angles C4'-P-C4' energy: -28.060
flat angles P-C4'-P energy: -23.572
tors. eta vs tors. theta energy: -42.129
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -553.846537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.846537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.335197 (E_RNA)
where:
Base-Base interactions energy: -412.804
where: short stacking energy: -148.940
Base-Backbone interact. energy: -1.567
local terms energy: -139.964448
where:
bonds (distance) C4'-P energy: -21.645
bonds (distance) P-C4' energy: -25.796
flat angles C4'-P-C4' energy: -30.619
flat angles P-C4'-P energy: -21.456
tors. eta vs tors. theta energy: -40.448
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -554.247776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.247776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.256376 (E_RNA)
where:
Base-Base interactions energy: -425.470
where: short stacking energy: -153.567
Base-Backbone interact. energy: 1.589
local terms energy: -131.375692
where:
bonds (distance) C4'-P energy: -17.909
bonds (distance) P-C4' energy: -24.193
flat angles C4'-P-C4' energy: -24.476
flat angles P-C4'-P energy: -21.352
tors. eta vs tors. theta energy: -43.445
Dist. restrs. and SS energy: 1.009 (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: 1
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -539.738088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.738088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.600595 (E_RNA)
where:
Base-Base interactions energy: -396.212
where: short stacking energy: -145.317
Base-Backbone interact. energy: 0.804
local terms energy: -145.193220
where:
bonds (distance) C4'-P energy: -25.663
bonds (distance) P-C4' energy: -28.589
flat angles C4'-P-C4' energy: -29.469
flat angles P-C4'-P energy: -18.340
tors. eta vs tors. theta energy: -43.132
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -533.207053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.207053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.983680 (E_RNA)
where:
Base-Base interactions energy: -408.499
where: short stacking energy: -150.687
Base-Backbone interact. energy: 1.156
local terms energy: -126.641246
where:
bonds (distance) C4'-P energy: -16.620
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -28.836
flat angles P-C4'-P energy: -18.402
tors. eta vs tors. theta energy: -43.031
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -413.961854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.961854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.582745 (E_RNA)
where:
Base-Base interactions energy: -311.632
where: short stacking energy: -112.708
Base-Backbone interact. energy: 2.110
local terms energy: -110.060379
where:
bonds (distance) C4'-P energy: -23.272
bonds (distance) P-C4' energy: -22.868
flat angles C4'-P-C4' energy: -28.500
flat angles P-C4'-P energy: -13.054
tors. eta vs tors. theta energy: -22.367
Dist. restrs. and SS energy: 5.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -628.728645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.728645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.859245 (E_RNA)
where:
Base-Base interactions energy: -460.768
where: short stacking energy: -173.774
Base-Backbone interact. energy: -0.033
local terms energy: -168.057556
where:
bonds (distance) C4'-P energy: -22.295
bonds (distance) P-C4' energy: -33.727
flat angles C4'-P-C4' energy: -33.361
flat angles P-C4'-P energy: -24.927
tors. eta vs tors. theta energy: -53.747
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -630.808154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.808154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.220014 (E_RNA)
where:
Base-Base interactions energy: -461.485
where: short stacking energy: -174.439
Base-Backbone interact. energy: -0.123
local terms energy: -169.612941
where:
bonds (distance) C4'-P energy: -28.413
bonds (distance) P-C4' energy: -28.772
flat angles C4'-P-C4' energy: -34.090
flat angles P-C4'-P energy: -27.589
tors. eta vs tors. theta energy: -50.749
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -627.402408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.402408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.763364 (E_RNA)
where:
Base-Base interactions energy: -460.555
where: short stacking energy: -178.423
Base-Backbone interact. energy: -0.000
local terms energy: -167.207707
where:
bonds (distance) C4'-P energy: -28.083
bonds (distance) P-C4' energy: -30.630
flat angles C4'-P-C4' energy: -33.870
flat angles P-C4'-P energy: -22.263
tors. eta vs tors. theta energy: -52.362
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -621.591167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.591167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.146448 (E_RNA)
where:
Base-Base interactions energy: -451.509
where: short stacking energy: -175.797
Base-Backbone interact. energy: -0.011
local terms energy: -170.672753
where:
bonds (distance) C4'-P energy: -26.363
bonds (distance) P-C4' energy: -29.311
flat angles C4'-P-C4' energy: -36.616
flat angles P-C4'-P energy: -27.341
tors. eta vs tors. theta energy: -51.042
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -569.486002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.486002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.820841 (E_RNA)
where:
Base-Base interactions energy: -430.682
where: short stacking energy: -160.141
Base-Backbone interact. energy: 0.379
local terms energy: -139.518531
where:
bonds (distance) C4'-P energy: -21.015
bonds (distance) P-C4' energy: -30.901
flat angles C4'-P-C4' energy: -28.982
flat angles P-C4'-P energy: -18.266
tors. eta vs tors. theta energy: -40.354
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -561.026689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.026689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.456527 (E_RNA)
where:
Base-Base interactions energy: -423.865
where: short stacking energy: -153.449
Base-Backbone interact. energy: 1.023
local terms energy: -138.614180
where:
bonds (distance) C4'-P energy: -20.914
bonds (distance) P-C4' energy: -25.675
flat angles C4'-P-C4' energy: -29.657
flat angles P-C4'-P energy: -22.873
tors. eta vs tors. theta energy: -39.495
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -555.733630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.733630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.423277 (E_RNA)
where:
Base-Base interactions energy: -403.561
where: short stacking energy: -146.123
Base-Backbone interact. energy: 1.805
local terms energy: -154.667529
where:
bonds (distance) C4'-P energy: -25.304
bonds (distance) P-C4' energy: -29.496
flat angles C4'-P-C4' energy: -34.297
flat angles P-C4'-P energy: -20.323
tors. eta vs tors. theta energy: -45.248
Dist. restrs. and SS energy: 0.690 (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: 1
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -526.201872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.201872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.676484 (E_RNA)
where:
Base-Base interactions energy: -399.936
where: short stacking energy: -141.569
Base-Backbone interact. energy: -1.343
local terms energy: -125.397453
where:
bonds (distance) C4'-P energy: -14.130
bonds (distance) P-C4' energy: -20.036
flat angles C4'-P-C4' energy: -30.468
flat angles P-C4'-P energy: -22.697
tors. eta vs tors. theta energy: -38.067
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -526.622878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.622878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.263580 (E_RNA)
where:
Base-Base interactions energy: -385.118
where: short stacking energy: -138.845
Base-Backbone interact. energy: -0.694
local terms energy: -145.452160
where:
bonds (distance) C4'-P energy: -24.199
bonds (distance) P-C4' energy: -22.970
flat angles C4'-P-C4' energy: -29.276
flat angles P-C4'-P energy: -26.233
tors. eta vs tors. theta energy: -42.773
Dist. restrs. and SS energy: 4.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -439.442307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.442307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.712335 (E_RNA)
where:
Base-Base interactions energy: -320.213
where: short stacking energy: -118.278
Base-Backbone interact. energy: -0.728
local terms energy: -123.771558
where:
bonds (distance) C4'-P energy: -28.627
bonds (distance) P-C4' energy: -30.160
flat angles C4'-P-C4' energy: -18.869
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -26.996
Dist. restrs. and SS energy: 5.270 (S_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: -631.909633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.909633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.283870 (E_RNA)
where:
Base-Base interactions energy: -465.271
where: short stacking energy: -183.364
Base-Backbone interact. energy: -0.004
local terms energy: -167.008248
where:
bonds (distance) C4'-P energy: -29.833
bonds (distance) P-C4' energy: -28.973
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -24.495
tors. eta vs tors. theta energy: -51.557
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -618.710070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.710070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.114939 (E_RNA)
where:
Base-Base interactions energy: -455.220
where: short stacking energy: -171.634
Base-Backbone interact. energy: -0.002
local terms energy: -164.752462
where:
bonds (distance) C4'-P energy: -31.038
bonds (distance) P-C4' energy: -29.847
flat angles C4'-P-C4' energy: -32.053
flat angles P-C4'-P energy: -21.106
tors. eta vs tors. theta energy: -50.709
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -621.045784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.045784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.337273 (E_RNA)
where:
Base-Base interactions energy: -454.424
where: short stacking energy: -175.093
Base-Backbone interact. energy: -0.294
local terms energy: -166.619486
where:
bonds (distance) C4'-P energy: -25.430
bonds (distance) P-C4' energy: -30.555
flat angles C4'-P-C4' energy: -32.150
flat angles P-C4'-P energy: -25.456
tors. eta vs tors. theta energy: -53.028
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -626.556313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.556313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.761334 (E_RNA)
where:
Base-Base interactions energy: -462.751
where: short stacking energy: -172.153
Base-Backbone interact. energy: -0.001
local terms energy: -164.008900
where:
bonds (distance) C4'-P energy: -24.430
bonds (distance) P-C4' energy: -26.141
flat angles C4'-P-C4' energy: -34.091
flat angles P-C4'-P energy: -25.714
tors. eta vs tors. theta energy: -53.633
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -563.950477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.950477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.999591 (E_RNA)
where:
Base-Base interactions energy: -422.380
where: short stacking energy: -157.713
Base-Backbone interact. energy: -0.938
local terms energy: -140.682265
where:
bonds (distance) C4'-P energy: -22.126
bonds (distance) P-C4' energy: -27.203
flat angles C4'-P-C4' energy: -31.515
flat angles P-C4'-P energy: -18.751
tors. eta vs tors. theta energy: -41.088
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -553.621456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.621456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.192908 (E_RNA)
where:
Base-Base interactions energy: -415.065
where: short stacking energy: -156.460
Base-Backbone interact. energy: 0.556
local terms energy: -139.683586
where:
bonds (distance) C4'-P energy: -28.149
bonds (distance) P-C4' energy: -18.540
flat angles C4'-P-C4' energy: -30.695
flat angles P-C4'-P energy: -24.604
tors. eta vs tors. theta energy: -37.696
Dist. restrs. and SS energy: 0.571 (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: 9
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -557.427209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.427209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.256062 (E_RNA)
where:
Base-Base interactions energy: -417.634
where: short stacking energy: -149.767
Base-Backbone interact. energy: 3.665
local terms energy: -144.287510
where:
bonds (distance) C4'-P energy: -21.982
bonds (distance) P-C4' energy: -26.390
flat angles C4'-P-C4' energy: -32.155
flat angles P-C4'-P energy: -22.152
tors. eta vs tors. theta energy: -41.609
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -526.472794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.472794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.373281 (E_RNA)
where:
Base-Base interactions energy: -391.888
where: short stacking energy: -147.433
Base-Backbone interact. energy: -0.236
local terms energy: -136.249184
where:
bonds (distance) C4'-P energy: -26.895
bonds (distance) P-C4' energy: -23.309
flat angles C4'-P-C4' energy: -26.171
flat angles P-C4'-P energy: -20.496
tors. eta vs tors. theta energy: -39.379
Dist. restrs. and SS energy: 1.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -554.649813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.649813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.317122 (E_RNA)
where:
Base-Base interactions energy: -411.337
where: short stacking energy: -149.151
Base-Backbone interact. energy: 2.959
local terms energy: -146.938486
where:
bonds (distance) C4'-P energy: -24.774
bonds (distance) P-C4' energy: -33.134
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -14.963
tors. eta vs tors. theta energy: -43.364
Dist. restrs. and SS energy: 0.667 (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: 160
Temperature: 1.350000
Total energy: -421.905378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.905378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.206952 (E_RNA)
where:
Base-Base interactions energy: -304.503
where: short stacking energy: -111.209
Base-Backbone interact. energy: 2.032
local terms energy: -125.735891
where:
bonds (distance) C4'-P energy: -26.008
bonds (distance) P-C4' energy: -26.701
flat angles C4'-P-C4' energy: -26.708
flat angles P-C4'-P energy: -16.491
tors. eta vs tors. theta energy: -29.829
Dist. restrs. and SS energy: 6.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -637.380168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.380168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.502613 (E_RNA)
where:
Base-Base interactions energy: -472.877
where: short stacking energy: -183.002
Base-Backbone interact. energy: -0.166
local terms energy: -164.459735
where:
bonds (distance) C4'-P energy: -25.765
bonds (distance) P-C4' energy: -30.031
flat angles C4'-P-C4' energy: -33.434
flat angles P-C4'-P energy: -23.662
tors. eta vs tors. theta energy: -51.568
Dist. restrs. and SS energy: 0.122 (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: 2
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -635.981437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.981437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.137141 (E_RNA)
where:
Base-Base interactions energy: -472.979
where: short stacking energy: -182.537
Base-Backbone interact. energy: -0.001
local terms energy: -163.156938
where:
bonds (distance) C4'-P energy: -21.447
bonds (distance) P-C4' energy: -27.313
flat angles C4'-P-C4' energy: -35.315
flat angles P-C4'-P energy: -24.685
tors. eta vs tors. theta energy: -54.397
Dist. restrs. and SS energy: 0.156 (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: 4
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -618.696362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.696362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.790355 (E_RNA)
where:
Base-Base interactions energy: -454.598
where: short stacking energy: -171.797
Base-Backbone interact. energy: 0.337
local terms energy: -164.688377
where:
bonds (distance) C4'-P energy: -24.804
bonds (distance) P-C4' energy: -28.318
flat angles C4'-P-C4' energy: -36.257
flat angles P-C4'-P energy: -21.491
tors. eta vs tors. theta energy: -53.819
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -627.156019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.156019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.430114 (E_RNA)
where:
Base-Base interactions energy: -457.622
where: short stacking energy: -178.352
Base-Backbone interact. energy: -0.576
local terms energy: -169.232664
where:
bonds (distance) C4'-P energy: -32.774
bonds (distance) P-C4' energy: -29.615
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -52.817
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -559.479444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.479444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.250735 (E_RNA)
where:
Base-Base interactions energy: -415.132
where: short stacking energy: -149.630
Base-Backbone interact. energy: 1.304
local terms energy: -146.422390
where:
bonds (distance) C4'-P energy: -27.630
bonds (distance) P-C4' energy: -27.563
flat angles C4'-P-C4' energy: -26.554
flat angles P-C4'-P energy: -25.676
tors. eta vs tors. theta energy: -38.999
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -566.054391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.054391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.365045 (E_RNA)
where:
Base-Base interactions energy: -422.109
where: short stacking energy: -155.025
Base-Backbone interact. energy: 1.362
local terms energy: -145.617971
where:
bonds (distance) C4'-P energy: -21.285
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -32.334
flat angles P-C4'-P energy: -23.152
tors. eta vs tors. theta energy: -41.022
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -542.057219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.057219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.577610 (E_RNA)
where:
Base-Base interactions energy: -392.397
where: short stacking energy: -148.027
Base-Backbone interact. energy: 1.157
local terms energy: -152.337621
where:
bonds (distance) C4'-P energy: -28.384
bonds (distance) P-C4' energy: -23.451
flat angles C4'-P-C4' energy: -35.222
flat angles P-C4'-P energy: -24.195
tors. eta vs tors. theta energy: -41.085
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -553.478305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.478305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.662294 (E_RNA)
where:
Base-Base interactions energy: -409.965
where: short stacking energy: -155.883
Base-Backbone interact. energy: -0.540
local terms energy: -144.157679
where:
bonds (distance) C4'-P energy: -25.343
bonds (distance) P-C4' energy: -23.615
flat angles C4'-P-C4' energy: -29.709
flat angles P-C4'-P energy: -23.652
tors. eta vs tors. theta energy: -41.839
Dist. restrs. and SS energy: 1.184 (S_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: 161
Temperature: 1.300000
Total energy: -525.313827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.313827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.164006 (E_RNA)
where:
Base-Base interactions energy: -398.037
where: short stacking energy: -148.560
Base-Backbone interact. energy: 3.579
local terms energy: -132.706611
where:
bonds (distance) C4'-P energy: -18.651
bonds (distance) P-C4' energy: -18.570
flat angles C4'-P-C4' energy: -31.858
flat angles P-C4'-P energy: -20.718
tors. eta vs tors. theta energy: -42.910
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -436.216995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.216995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.566951 (E_RNA)
where:
Base-Base interactions energy: -332.838
where: short stacking energy: -123.968
Base-Backbone interact. energy: 2.493
local terms energy: -111.222347
where:
bonds (distance) C4'-P energy: -20.999
bonds (distance) P-C4' energy: -20.975
flat angles C4'-P-C4' energy: -26.203
flat angles P-C4'-P energy: -14.895
tors. eta vs tors. theta energy: -28.150
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: 1, replica: 5
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -629.328763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.328763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.580191 (E_RNA)
where:
Base-Base interactions energy: -466.549
where: short stacking energy: -178.197
Base-Backbone interact. energy: -0.001
local terms energy: -163.030696
where:
bonds (distance) C4'-P energy: -23.524
bonds (distance) P-C4' energy: -26.403
flat angles C4'-P-C4' energy: -33.523
flat angles P-C4'-P energy: -27.765
tors. eta vs tors. theta energy: -51.816
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -640.809146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.809146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.927147 (E_RNA)
where:
Base-Base interactions energy: -464.991
where: short stacking energy: -175.346
Base-Backbone interact. energy: -0.575
local terms energy: -175.360948
where:
bonds (distance) C4'-P energy: -24.746
bonds (distance) P-C4' energy: -36.064
flat angles C4'-P-C4' energy: -35.940
flat angles P-C4'-P energy: -23.833
tors. eta vs tors. theta energy: -54.778
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -619.358195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.358195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.607560 (E_RNA)
where:
Base-Base interactions energy: -455.302
where: short stacking energy: -177.836
Base-Backbone interact. energy: -0.003
local terms energy: -164.303325
where:
bonds (distance) C4'-P energy: -27.066
bonds (distance) P-C4' energy: -28.867
flat angles C4'-P-C4' energy: -30.180
flat angles P-C4'-P energy: -25.822
tors. eta vs tors. theta energy: -52.369
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -609.599346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.599346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.105114 (E_RNA)
where:
Base-Base interactions energy: -445.627
where: short stacking energy: -169.428
Base-Backbone interact. energy: -0.597
local terms energy: -163.881017
where:
bonds (distance) C4'-P energy: -30.423
bonds (distance) P-C4' energy: -25.265
flat angles C4'-P-C4' energy: -32.756
flat angles P-C4'-P energy: -25.269
tors. eta vs tors. theta energy: -50.168
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -568.753573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.753573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.213359 (E_RNA)
where:
Base-Base interactions energy: -422.224
where: short stacking energy: -148.109
Base-Backbone interact. energy: -1.081
local terms energy: -145.908763
where:
bonds (distance) C4'-P energy: -20.263
bonds (distance) P-C4' energy: -22.079
flat angles C4'-P-C4' energy: -31.747
flat angles P-C4'-P energy: -27.930
tors. eta vs tors. theta energy: -43.891
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -543.175103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.175103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.972741 (E_RNA)
where:
Base-Base interactions energy: -412.228
where: short stacking energy: -150.387
Base-Backbone interact. energy: -0.143
local terms energy: -131.601062
where:
bonds (distance) C4'-P energy: -25.222
bonds (distance) P-C4' energy: -18.901
flat angles C4'-P-C4' energy: -29.671
flat angles P-C4'-P energy: -20.032
tors. eta vs tors. theta energy: -37.776
Dist. restrs. and SS energy: 0.798 (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: 6
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -561.061169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.061169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.173481 (E_RNA)
where:
Base-Base interactions energy: -406.642
where: short stacking energy: -150.499
Base-Backbone interact. energy: 0.443
local terms energy: -155.974981
where:
bonds (distance) C4'-P energy: -28.285
bonds (distance) P-C4' energy: -31.087
flat angles C4'-P-C4' energy: -30.778
flat angles P-C4'-P energy: -22.641
tors. eta vs tors. theta energy: -43.183
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -532.966357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.966357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.247789 (E_RNA)
where:
Base-Base interactions energy: -389.899
where: short stacking energy: -151.585
Base-Backbone interact. energy: -2.029
local terms energy: -142.319446
where:
bonds (distance) C4'-P energy: -26.721
bonds (distance) P-C4' energy: -25.023
flat angles C4'-P-C4' energy: -31.707
flat angles P-C4'-P energy: -19.356
tors. eta vs tors. theta energy: -39.512
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -520.586463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.586463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.069580 (E_RNA)
where:
Base-Base interactions energy: -395.880
where: short stacking energy: -131.810
Base-Backbone interact. energy: -0.870
local terms energy: -124.318856
where:
bonds (distance) C4'-P energy: -22.294
bonds (distance) P-C4' energy: -29.670
flat angles C4'-P-C4' energy: -23.600
flat angles P-C4'-P energy: -5.845
tors. eta vs tors. theta energy: -42.910
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -420.396093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.396093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.312511 (E_RNA)
where:
Base-Base interactions energy: -308.127
where: short stacking energy: -114.766
Base-Backbone interact. energy: -0.315
local terms energy: -117.870913
where:
bonds (distance) C4'-P energy: -25.539
bonds (distance) P-C4' energy: -30.034
flat angles C4'-P-C4' energy: -26.848
flat angles P-C4'-P energy: -10.695
tors. eta vs tors. theta energy: -24.755
Dist. restrs. and SS energy: 5.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -640.066330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.066330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.305925 (E_RNA)
where:
Base-Base interactions energy: -462.812
where: short stacking energy: -175.503
Base-Backbone interact. energy: -0.001
local terms energy: -177.492792
where:
bonds (distance) C4'-P energy: -25.926
bonds (distance) P-C4' energy: -34.106
flat angles C4'-P-C4' energy: -33.251
flat angles P-C4'-P energy: -29.229
tors. eta vs tors. theta energy: -54.981
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -642.384368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.384368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.720215 (E_RNA)
where:
Base-Base interactions energy: -462.022
where: short stacking energy: -180.053
Base-Backbone interact. energy: -0.404
local terms energy: -180.294537
where:
bonds (distance) C4'-P energy: -28.091
bonds (distance) P-C4' energy: -35.747
flat angles C4'-P-C4' energy: -34.143
flat angles P-C4'-P energy: -27.352
tors. eta vs tors. theta energy: -54.961
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -623.571407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.571407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.812554 (E_RNA)
where:
Base-Base interactions energy: -456.126
where: short stacking energy: -174.735
Base-Backbone interact. energy: -0.002
local terms energy: -167.684663
where:
bonds (distance) C4'-P energy: -27.196
bonds (distance) P-C4' energy: -29.654
flat angles C4'-P-C4' energy: -34.034
flat angles P-C4'-P energy: -24.625
tors. eta vs tors. theta energy: -52.176
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -565.983945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.983945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.103504 (E_RNA)
where:
Base-Base interactions energy: -418.877
where: short stacking energy: -150.096
Base-Backbone interact. energy: 2.797
local terms energy: -152.023038
where:
bonds (distance) C4'-P energy: -17.937
bonds (distance) P-C4' energy: -27.469
flat angles C4'-P-C4' energy: -34.828
flat angles P-C4'-P energy: -27.282
tors. eta vs tors. theta energy: -44.507
Dist. restrs. and SS energy: 2.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -607.375512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.375512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.696104 (E_RNA)
where:
Base-Base interactions energy: -450.031
where: short stacking energy: -176.936
Base-Backbone interact. energy: -0.001
local terms energy: -157.663786
where:
bonds (distance) C4'-P energy: -25.077
bonds (distance) P-C4' energy: -28.709
flat angles C4'-P-C4' energy: -31.060
flat angles P-C4'-P energy: -21.554
tors. eta vs tors. theta energy: -51.263
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -565.314254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.314254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.808326 (E_RNA)
where:
Base-Base interactions energy: -430.359
where: short stacking energy: -155.401
Base-Backbone interact. energy: 2.422
local terms energy: -137.871424
where:
bonds (distance) C4'-P energy: -15.983
bonds (distance) P-C4' energy: -24.953
flat angles C4'-P-C4' energy: -30.196
flat angles P-C4'-P energy: -25.689
tors. eta vs tors. theta energy: -41.049
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -545.789278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.789278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.131027 (E_RNA)
where:
Base-Base interactions energy: -405.808
where: short stacking energy: -146.520
Base-Backbone interact. energy: -0.118
local terms energy: -140.205089
where:
bonds (distance) C4'-P energy: -25.458
bonds (distance) P-C4' energy: -23.278
flat angles C4'-P-C4' energy: -30.979
flat angles P-C4'-P energy: -19.987
tors. eta vs tors. theta energy: -40.503
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -528.072185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.072185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.366128 (E_RNA)
where:
Base-Base interactions energy: -397.761
where: short stacking energy: -143.447
Base-Backbone interact. energy: -0.831
local terms energy: -131.773534
where:
bonds (distance) C4'-P energy: -32.090
bonds (distance) P-C4' energy: -18.757
flat angles C4'-P-C4' energy: -24.448
flat angles P-C4'-P energy: -15.184
tors. eta vs tors. theta energy: -41.294
Dist. restrs. and SS energy: 2.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -537.567935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.567935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.589382 (E_RNA)
where:
Base-Base interactions energy: -407.778
where: short stacking energy: -155.347
Base-Backbone interact. energy: 0.628
local terms energy: -131.438940
where:
bonds (distance) C4'-P energy: -18.439
bonds (distance) P-C4' energy: -22.663
flat angles C4'-P-C4' energy: -29.687
flat angles P-C4'-P energy: -17.822
tors. eta vs tors. theta energy: -42.828
Dist. restrs. and SS energy: 1.021 (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: 163
Temperature: 1.350000
Total energy: -391.262959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.262959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.337779 (E_RNA)
where:
Base-Base interactions energy: -299.147
where: short stacking energy: -103.506
Base-Backbone interact. energy: 0.083
local terms energy: -98.273677
where:
bonds (distance) C4'-P energy: -17.903
bonds (distance) P-C4' energy: -22.981
flat angles C4'-P-C4' energy: -24.277
flat angles P-C4'-P energy: -13.301
tors. eta vs tors. theta energy: -19.812
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: 5
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -639.788049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.788049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.027863 (E_RNA)
where:
Base-Base interactions energy: -467.163
where: short stacking energy: -180.276
Base-Backbone interact. energy: -0.000
local terms energy: -172.864639
where:
bonds (distance) C4'-P energy: -29.771
bonds (distance) P-C4' energy: -28.905
flat angles C4'-P-C4' energy: -34.440
flat angles P-C4'-P energy: -26.775
tors. eta vs tors. theta energy: -52.973
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -650.573992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.573992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.808169 (E_RNA)
where:
Base-Base interactions energy: -471.466
where: short stacking energy: -180.343
Base-Backbone interact. energy: -0.290
local terms energy: -179.052871
where:
bonds (distance) C4'-P energy: -32.235
bonds (distance) P-C4' energy: -34.278
flat angles C4'-P-C4' energy: -33.854
flat angles P-C4'-P energy: -26.606
tors. eta vs tors. theta energy: -52.080
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -630.303930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.303930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.418117 (E_RNA)
where:
Base-Base interactions energy: -466.854
where: short stacking energy: -181.783
Base-Backbone interact. energy: -0.004
local terms energy: -163.560508
where:
bonds (distance) C4'-P energy: -26.813
bonds (distance) P-C4' energy: -25.530
flat angles C4'-P-C4' energy: -32.813
flat angles P-C4'-P energy: -27.221
tors. eta vs tors. theta energy: -51.184
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -579.146012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.146012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.739089 (E_RNA)
where:
Base-Base interactions energy: -427.717
where: short stacking energy: -154.900
Base-Backbone interact. energy: -0.945
local terms energy: -151.076518
where:
bonds (distance) C4'-P energy: -28.091
bonds (distance) P-C4' energy: -25.655
flat angles C4'-P-C4' energy: -33.303
flat angles P-C4'-P energy: -20.403
tors. eta vs tors. theta energy: -43.626
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -605.081230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.081230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.333318 (E_RNA)
where:
Base-Base interactions energy: -446.949
where: short stacking energy: -165.166
Base-Backbone interact. energy: -0.157
local terms energy: -158.227703
where:
bonds (distance) C4'-P energy: -24.955
bonds (distance) P-C4' energy: -23.515
flat angles C4'-P-C4' energy: -33.325
flat angles P-C4'-P energy: -25.659
tors. eta vs tors. theta energy: -50.774
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -571.859221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.859221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.849755 (E_RNA)
where:
Base-Base interactions energy: -428.214
where: short stacking energy: -158.496
Base-Backbone interact. energy: 3.284
local terms energy: -147.919357
where:
bonds (distance) C4'-P energy: -26.026
bonds (distance) P-C4' energy: -21.165
flat angles C4'-P-C4' energy: -32.745
flat angles P-C4'-P energy: -24.211
tors. eta vs tors. theta energy: -43.773
Dist. restrs. and SS energy: 0.991 (S_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: 164
Temperature: 1.200000
Total energy: -556.892841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.892841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.875767 (E_RNA)
where:
Base-Base interactions energy: -413.189
where: short stacking energy: -154.083
Base-Backbone interact. energy: 0.158
local terms energy: -144.844856
where:
bonds (distance) C4'-P energy: -27.223
bonds (distance) P-C4' energy: -21.510
flat angles C4'-P-C4' energy: -32.397
flat angles P-C4'-P energy: -20.082
tors. eta vs tors. theta energy: -43.634
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -540.259077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.259077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.088391 (E_RNA)
where:
Base-Base interactions energy: -396.161
where: short stacking energy: -148.064
Base-Backbone interact. energy: 1.369
local terms energy: -147.296934
where:
bonds (distance) C4'-P energy: -23.435
bonds (distance) P-C4' energy: -28.358
flat angles C4'-P-C4' energy: -27.918
flat angles P-C4'-P energy: -25.223
tors. eta vs tors. theta energy: -42.363
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -536.027604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.027604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.727915 (E_RNA)
where:
Base-Base interactions energy: -394.462
where: short stacking energy: -146.764
Base-Backbone interact. energy: -0.033
local terms energy: -144.248665
where:
bonds (distance) C4'-P energy: -27.723
bonds (distance) P-C4' energy: -22.604
flat angles C4'-P-C4' energy: -31.054
flat angles P-C4'-P energy: -21.944
tors. eta vs tors. theta energy: -40.924
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -363.778822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.778822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.328269 (E_RNA)
where:
Base-Base interactions energy: -271.621
where: short stacking energy: -93.861
Base-Backbone interact. energy: 0.988
local terms energy: -110.277186
where:
bonds (distance) C4'-P energy: -24.548
bonds (distance) P-C4' energy: -30.347
flat angles C4'-P-C4' energy: -15.168
flat angles P-C4'-P energy: -13.741
tors. eta vs tors. theta energy: -26.473
Dist. restrs. and SS energy: 16.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -637.593534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.593534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.846565 (E_RNA)
where:
Base-Base interactions energy: -463.641
where: short stacking energy: -175.177
Base-Backbone interact. energy: -0.131
local terms energy: -174.074577
where:
bonds (distance) C4'-P energy: -30.123
bonds (distance) P-C4' energy: -32.258
flat angles C4'-P-C4' energy: -31.458
flat angles P-C4'-P energy: -27.061
tors. eta vs tors. theta energy: -53.175
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -634.095540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.095540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.260637 (E_RNA)
where:
Base-Base interactions energy: -467.598
where: short stacking energy: -179.483
Base-Backbone interact. energy: -0.000
local terms energy: -166.662181
where:
bonds (distance) C4'-P energy: -33.302
bonds (distance) P-C4' energy: -27.534
flat angles C4'-P-C4' energy: -32.255
flat angles P-C4'-P energy: -24.875
tors. eta vs tors. theta energy: -48.697
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -629.752003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.752003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.418998 (E_RNA)
where:
Base-Base interactions energy: -469.782
where: short stacking energy: -185.224
Base-Backbone interact. energy: 0.172
local terms energy: -160.808770
where:
bonds (distance) C4'-P energy: -26.707
bonds (distance) P-C4' energy: -19.970
flat angles C4'-P-C4' energy: -36.144
flat angles P-C4'-P energy: -23.789
tors. eta vs tors. theta energy: -54.199
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -611.992989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.992989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.522196 (E_RNA)
where:
Base-Base interactions energy: -443.905
where: short stacking energy: -168.410
Base-Backbone interact. energy: -0.001
local terms energy: -169.121823
where:
bonds (distance) C4'-P energy: -29.190
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -32.548
flat angles P-C4'-P energy: -27.805
tors. eta vs tors. theta energy: -53.285
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -578.207838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.207838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.539872 (E_RNA)
where:
Base-Base interactions energy: -427.016
where: short stacking energy: -161.174
Base-Backbone interact. energy: 2.524
local terms energy: -154.047573
where:
bonds (distance) C4'-P energy: -28.133
bonds (distance) P-C4' energy: -22.078
flat angles C4'-P-C4' energy: -32.305
flat angles P-C4'-P energy: -25.373
tors. eta vs tors. theta energy: -46.159
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -561.749556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.749556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.137402 (E_RNA)
where:
Base-Base interactions energy: -432.873
where: short stacking energy: -160.374
Base-Backbone interact. energy: 2.706
local terms energy: -131.970316
where:
bonds (distance) C4'-P energy: -18.155
bonds (distance) P-C4' energy: -24.096
flat angles C4'-P-C4' energy: -29.162
flat angles P-C4'-P energy: -17.128
tors. eta vs tors. theta energy: -43.429
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -560.968133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.968133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.395972 (E_RNA)
where:
Base-Base interactions energy: -420.920
where: short stacking energy: -154.539
Base-Backbone interact. energy: 0.478
local terms energy: -140.953593
where:
bonds (distance) C4'-P energy: -23.527
bonds (distance) P-C4' energy: -25.116
flat angles C4'-P-C4' energy: -29.086
flat angles P-C4'-P energy: -18.910
tors. eta vs tors. theta energy: -44.315
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -552.598560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.598560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.570895 (E_RNA)
where:
Base-Base interactions energy: -403.925
where: short stacking energy: -141.008
Base-Backbone interact. energy: 2.812
local terms energy: -152.458697
where:
bonds (distance) C4'-P energy: -24.135
bonds (distance) P-C4' energy: -31.686
flat angles C4'-P-C4' energy: -31.558
flat angles P-C4'-P energy: -21.285
tors. eta vs tors. theta energy: -43.795
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -536.814934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.814934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.195099 (E_RNA)
where:
Base-Base interactions energy: -396.973
where: short stacking energy: -153.838
Base-Backbone interact. energy: 0.028
local terms energy: -141.250117
where:
bonds (distance) C4'-P energy: -20.613
bonds (distance) P-C4' energy: -23.823
flat angles C4'-P-C4' energy: -28.280
flat angles P-C4'-P energy: -23.475
tors. eta vs tors. theta energy: -45.058
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -437.484949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.484949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.672746 (E_RNA)
where:
Base-Base interactions energy: -339.134
where: short stacking energy: -117.311
Base-Backbone interact. energy: -0.032
local terms energy: -105.925720
where:
bonds (distance) C4'-P energy: -16.595
bonds (distance) P-C4' energy: -29.168
flat angles C4'-P-C4' energy: -25.442
flat angles P-C4'-P energy: -11.301
tors. eta vs tors. theta energy: -23.420
Dist. restrs. and SS energy: 7.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -636.166976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.166976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.453980 (E_RNA)
where:
Base-Base interactions energy: -466.140
where: short stacking energy: -175.485
Base-Backbone interact. energy: -0.574
local terms energy: -169.739589
where:
bonds (distance) C4'-P energy: -26.786
bonds (distance) P-C4' energy: -35.609
flat angles C4'-P-C4' energy: -32.522
flat angles P-C4'-P energy: -25.121
tors. eta vs tors. theta energy: -49.702
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -632.531669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.531669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.718544 (E_RNA)
where:
Base-Base interactions energy: -469.828
where: short stacking energy: -180.488
Base-Backbone interact. energy: -0.001
local terms energy: -162.889797
where:
bonds (distance) C4'-P energy: -22.772
bonds (distance) P-C4' energy: -31.764
flat angles C4'-P-C4' energy: -31.823
flat angles P-C4'-P energy: -26.051
tors. eta vs tors. theta energy: -50.480
Dist. restrs. and SS energy: 0.187 (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: 4
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -621.005919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.005919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.562683 (E_RNA)
where:
Base-Base interactions energy: -453.825
where: short stacking energy: -178.906
Base-Backbone interact. energy: -0.123
local terms energy: -168.906042
where:
bonds (distance) C4'-P energy: -27.014
bonds (distance) P-C4' energy: -30.544
flat angles C4'-P-C4' energy: -33.593
flat angles P-C4'-P energy: -26.493
tors. eta vs tors. theta energy: -51.261
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -615.177046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.177046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.316986 (E_RNA)
where:
Base-Base interactions energy: -459.411
where: short stacking energy: -175.943
Base-Backbone interact. energy: 2.212
local terms energy: -158.118212
where:
bonds (distance) C4'-P energy: -26.228
bonds (distance) P-C4' energy: -25.518
flat angles C4'-P-C4' energy: -34.502
flat angles P-C4'-P energy: -21.227
tors. eta vs tors. theta energy: -50.642
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -569.674855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.674855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.074437 (E_RNA)
where:
Base-Base interactions energy: -413.473
where: short stacking energy: -147.511
Base-Backbone interact. energy: -0.402
local terms energy: -156.199952
where:
bonds (distance) C4'-P energy: -29.908
bonds (distance) P-C4' energy: -25.190
flat angles C4'-P-C4' energy: -30.844
flat angles P-C4'-P energy: -26.406
tors. eta vs tors. theta energy: -43.852
Dist. restrs. and SS energy: 0.400 (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: 9
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -567.793656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.793656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.176678 (E_RNA)
where:
Base-Base interactions energy: -412.388
where: short stacking energy: -154.406
Base-Backbone interact. energy: 6.030
local terms energy: -162.818497
where:
bonds (distance) C4'-P energy: -33.766
bonds (distance) P-C4' energy: -28.422
flat angles C4'-P-C4' energy: -32.823
flat angles P-C4'-P energy: -23.486
tors. eta vs tors. theta energy: -44.321
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -563.139448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.139448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.482140 (E_RNA)
where:
Base-Base interactions energy: -424.787
where: short stacking energy: -154.615
Base-Backbone interact. energy: 1.046
local terms energy: -139.740325
where:
bonds (distance) C4'-P energy: -19.612
bonds (distance) P-C4' energy: -21.518
flat angles C4'-P-C4' energy: -30.748
flat angles P-C4'-P energy: -23.891
tors. eta vs tors. theta energy: -43.971
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -557.529767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.529767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.854448 (E_RNA)
where:
Base-Base interactions energy: -421.442
where: short stacking energy: -152.895
Base-Backbone interact. energy: 1.805
local terms energy: -138.217697
where:
bonds (distance) C4'-P energy: -28.997
bonds (distance) P-C4' energy: -19.092
flat angles C4'-P-C4' energy: -29.403
flat angles P-C4'-P energy: -18.106
tors. eta vs tors. theta energy: -42.620
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -543.028751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.028751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.199826 (E_RNA)
where:
Base-Base interactions energy: -396.980
where: short stacking energy: -151.127
Base-Backbone interact. energy: 0.154
local terms energy: -147.373186
where:
bonds (distance) C4'-P energy: -17.754
bonds (distance) P-C4' energy: -27.552
flat angles C4'-P-C4' energy: -34.049
flat angles P-C4'-P energy: -24.833
tors. eta vs tors. theta energy: -43.186
Dist. restrs. and SS energy: 1.171 (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: 10
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -458.154768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.154768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.757972 (E_RNA)
where:
Base-Base interactions energy: -344.758
where: short stacking energy: -124.254
Base-Backbone interact. energy: -0.040
local terms energy: -116.960328
where:
bonds (distance) C4'-P energy: -27.612
bonds (distance) P-C4' energy: -22.213
flat angles C4'-P-C4' energy: -21.503
flat angles P-C4'-P energy: -16.012
tors. eta vs tors. theta energy: -29.620
Dist. restrs. and SS energy: 3.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -632.715883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.715883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.035219 (E_RNA)
where:
Base-Base interactions energy: -462.812
where: short stacking energy: -177.065
Base-Backbone interact. energy: -0.003
local terms energy: -170.220961
where:
bonds (distance) C4'-P energy: -28.985
bonds (distance) P-C4' energy: -26.971
flat angles C4'-P-C4' energy: -33.694
flat angles P-C4'-P energy: -27.889
tors. eta vs tors. theta energy: -52.682
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -631.497304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.497304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.642189 (E_RNA)
where:
Base-Base interactions energy: -464.711
where: short stacking energy: -172.493
Base-Backbone interact. energy: -0.123
local terms energy: -166.807705
where:
bonds (distance) C4'-P energy: -27.784
bonds (distance) P-C4' energy: -30.771
flat angles C4'-P-C4' energy: -31.395
flat angles P-C4'-P energy: -26.684
tors. eta vs tors. theta energy: -50.173
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -622.349873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.349873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.638161 (E_RNA)
where:
Base-Base interactions energy: -457.550
where: short stacking energy: -173.838
Base-Backbone interact. energy: 1.573
local terms energy: -166.661122
where:
bonds (distance) C4'-P energy: -27.580
bonds (distance) P-C4' energy: -29.060
flat angles C4'-P-C4' energy: -34.389
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -52.456
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -625.837523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.837523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.005551 (E_RNA)
where:
Base-Base interactions energy: -457.650
where: short stacking energy: -177.507
Base-Backbone interact. energy: -0.001
local terms energy: -168.355363
where:
bonds (distance) C4'-P energy: -25.196
bonds (distance) P-C4' energy: -32.193
flat angles C4'-P-C4' energy: -31.494
flat angles P-C4'-P energy: -27.331
tors. eta vs tors. theta energy: -52.141
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -588.794567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.794567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.879418 (E_RNA)
where:
Base-Base interactions energy: -436.600
where: short stacking energy: -156.295
Base-Backbone interact. energy: -0.019
local terms energy: -152.260536
where:
bonds (distance) C4'-P energy: -24.402
bonds (distance) P-C4' energy: -32.260
flat angles C4'-P-C4' energy: -34.935
flat angles P-C4'-P energy: -19.863
tors. eta vs tors. theta energy: -40.801
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -563.649575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.649575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.271654 (E_RNA)
where:
Base-Base interactions energy: -420.816
where: short stacking energy: -152.062
Base-Backbone interact. energy: 1.065
local terms energy: -144.520975
where:
bonds (distance) C4'-P energy: -27.635
bonds (distance) P-C4' energy: -20.585
flat angles C4'-P-C4' energy: -29.008
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -43.721
Dist. restrs. and SS energy: 0.622 (S_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: -547.619164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.619164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.990618 (E_RNA)
where:
Base-Base interactions energy: -402.369
where: short stacking energy: -147.197
Base-Backbone interact. energy: -0.745
local terms energy: -148.876278
where:
bonds (distance) C4'-P energy: -24.229
bonds (distance) P-C4' energy: -27.678
flat angles C4'-P-C4' energy: -32.984
flat angles P-C4'-P energy: -22.287
tors. eta vs tors. theta energy: -41.698
Dist. restrs. and SS energy: 4.371 (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: 167
Temperature: 1.250000
Total energy: -559.634824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.634824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.484971 (E_RNA)
where:
Base-Base interactions energy: -414.203
where: short stacking energy: -156.536
Base-Backbone interact. energy: 1.970
local terms energy: -148.251925
where:
bonds (distance) C4'-P energy: -15.922
bonds (distance) P-C4' energy: -30.834
flat angles C4'-P-C4' energy: -33.177
flat angles P-C4'-P energy: -24.879
tors. eta vs tors. theta energy: -43.440
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -537.757655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.757655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.589699 (E_RNA)
where:
Base-Base interactions energy: -405.117
where: short stacking energy: -149.115
Base-Backbone interact. energy: 2.975
local terms energy: -136.448247
where:
bonds (distance) C4'-P energy: -27.767
bonds (distance) P-C4' energy: -11.319
flat angles C4'-P-C4' energy: -29.728
flat angles P-C4'-P energy: -24.665
tors. eta vs tors. theta energy: -42.970
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -453.285690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.285690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.432056 (E_RNA)
where:
Base-Base interactions energy: -344.556
where: short stacking energy: -123.444
Base-Backbone interact. energy: -0.022
local terms energy: -116.853910
where:
bonds (distance) C4'-P energy: -15.547
bonds (distance) P-C4' energy: -23.308
flat angles C4'-P-C4' energy: -30.488
flat angles P-C4'-P energy: -16.967
tors. eta vs tors. theta energy: -30.544
Dist. restrs. and SS energy: 8.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -641.109077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.109077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.292640 (E_RNA)
where:
Base-Base interactions energy: -464.399
where: short stacking energy: -177.204
Base-Backbone interact. energy: -0.239
local terms energy: -176.655471
where:
bonds (distance) C4'-P energy: -30.479
bonds (distance) P-C4' energy: -35.140
flat angles C4'-P-C4' energy: -30.332
flat angles P-C4'-P energy: -27.210
tors. eta vs tors. theta energy: -53.494
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -626.375102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.375102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.461659 (E_RNA)
where:
Base-Base interactions energy: -459.012
where: short stacking energy: -173.694
Base-Backbone interact. energy: -0.001
local terms energy: -167.448901
where:
bonds (distance) C4'-P energy: -26.775
bonds (distance) P-C4' energy: -27.403
flat angles C4'-P-C4' energy: -34.517
flat angles P-C4'-P energy: -26.710
tors. eta vs tors. theta energy: -52.043
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -628.687186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.687186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.783205 (E_RNA)
where:
Base-Base interactions energy: -466.275
where: short stacking energy: -178.398
Base-Backbone interact. energy: -0.002
local terms energy: -162.505409
where:
bonds (distance) C4'-P energy: -23.492
bonds (distance) P-C4' energy: -28.289
flat angles C4'-P-C4' energy: -35.483
flat angles P-C4'-P energy: -22.315
tors. eta vs tors. theta energy: -52.927
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -626.021720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.021720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.105998 (E_RNA)
where:
Base-Base interactions energy: -465.500
where: short stacking energy: -176.404
Base-Backbone interact. energy: -0.292
local terms energy: -160.314177
where:
bonds (distance) C4'-P energy: -22.616
bonds (distance) P-C4' energy: -23.972
flat angles C4'-P-C4' energy: -32.906
flat angles P-C4'-P energy: -26.121
tors. eta vs tors. theta energy: -54.699
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -580.229499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.229499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.817306 (E_RNA)
where:
Base-Base interactions energy: -428.958
where: short stacking energy: -159.964
Base-Backbone interact. energy: 0.221
local terms energy: -152.080833
where:
bonds (distance) C4'-P energy: -26.540
bonds (distance) P-C4' energy: -25.674
flat angles C4'-P-C4' energy: -33.076
flat angles P-C4'-P energy: -24.923
tors. eta vs tors. theta energy: -41.867
Dist. restrs. and SS energy: 0.588 (S_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: 168
Temperature: 1.150000
Total energy: -564.910985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.910985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.299038 (E_RNA)
where:
Base-Base interactions energy: -421.687
where: short stacking energy: -160.258
Base-Backbone interact. energy: 2.319
local terms energy: -145.931400
where:
bonds (distance) C4'-P energy: -30.434
bonds (distance) P-C4' energy: -21.641
flat angles C4'-P-C4' energy: -28.329
flat angles P-C4'-P energy: -22.936
tors. eta vs tors. theta energy: -42.591
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -553.789235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.789235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.035632 (E_RNA)
where:
Base-Base interactions energy: -408.449
where: short stacking energy: -147.868
Base-Backbone interact. energy: 1.737
local terms energy: -148.323624
where:
bonds (distance) C4'-P energy: -26.078
bonds (distance) P-C4' energy: -26.315
flat angles C4'-P-C4' energy: -28.680
flat angles P-C4'-P energy: -24.932
tors. eta vs tors. theta energy: -42.319
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -542.311165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.311165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.658903 (E_RNA)
where:
Base-Base interactions energy: -397.676
where: short stacking energy: -143.904
Base-Backbone interact. energy: 0.700
local terms energy: -146.682629
where:
bonds (distance) C4'-P energy: -22.661
bonds (distance) P-C4' energy: -25.447
flat angles C4'-P-C4' energy: -30.451
flat angles P-C4'-P energy: -23.953
tors. eta vs tors. theta energy: -44.170
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -549.661305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.661305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.171740 (E_RNA)
where:
Base-Base interactions energy: -415.448
where: short stacking energy: -147.312
Base-Backbone interact. energy: -0.726
local terms energy: -133.997512
where:
bonds (distance) C4'-P energy: -20.379
bonds (distance) P-C4' energy: -30.872
flat angles C4'-P-C4' energy: -28.113
flat angles P-C4'-P energy: -13.876
tors. eta vs tors. theta energy: -40.758
Dist. restrs. and SS energy: 0.510 (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: 10
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -454.596696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.596696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.488812 (E_RNA)
where:
Base-Base interactions energy: -329.612
where: short stacking energy: -123.962
Base-Backbone interact. energy: 0.769
local terms energy: -130.645262
where:
bonds (distance) C4'-P energy: -23.026
bonds (distance) P-C4' energy: -23.533
flat angles C4'-P-C4' energy: -34.594
flat angles P-C4'-P energy: -18.131
tors. eta vs tors. theta energy: -31.360
Dist. restrs. and SS energy: 4.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -631.629030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.629030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.991612 (E_RNA)
where:
Base-Base interactions energy: -467.277
where: short stacking energy: -180.364
Base-Backbone interact. energy: -0.002
local terms energy: -164.712364
where:
bonds (distance) C4'-P energy: -25.749
bonds (distance) P-C4' energy: -22.963
flat angles C4'-P-C4' energy: -36.431
flat angles P-C4'-P energy: -26.908
tors. eta vs tors. theta energy: -52.662
Dist. restrs. and SS energy: 0.363 (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: 2
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -636.913936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.913936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.138778 (E_RNA)
where:
Base-Base interactions energy: -463.141
where: short stacking energy: -177.126
Base-Backbone interact. energy: -0.001
local terms energy: -173.996714
where:
bonds (distance) C4'-P energy: -26.310
bonds (distance) P-C4' energy: -30.408
flat angles C4'-P-C4' energy: -36.115
flat angles P-C4'-P energy: -28.900
tors. eta vs tors. theta energy: -52.264
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -621.846840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.846840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.038064 (E_RNA)
where:
Base-Base interactions energy: -459.046
where: short stacking energy: -170.224
Base-Backbone interact. energy: -0.000
local terms energy: -162.991909
where:
bonds (distance) C4'-P energy: -25.131
bonds (distance) P-C4' energy: -28.912
flat angles C4'-P-C4' energy: -31.342
flat angles P-C4'-P energy: -25.062
tors. eta vs tors. theta energy: -52.545
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -617.142374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.142374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.555694 (E_RNA)
where:
Base-Base interactions energy: -452.406
where: short stacking energy: -176.510
Base-Backbone interact. energy: -0.049
local terms energy: -165.100793
where:
bonds (distance) C4'-P energy: -24.803
bonds (distance) P-C4' energy: -29.602
flat angles C4'-P-C4' energy: -31.899
flat angles P-C4'-P energy: -25.444
tors. eta vs tors. theta energy: -53.353
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -567.089244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.089244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.453626 (E_RNA)
where:
Base-Base interactions energy: -412.751
where: short stacking energy: -155.156
Base-Backbone interact. energy: -0.062
local terms energy: -155.640874
where:
bonds (distance) C4'-P energy: -26.201
bonds (distance) P-C4' energy: -31.304
flat angles C4'-P-C4' energy: -30.750
flat angles P-C4'-P energy: -25.951
tors. eta vs tors. theta energy: -41.435
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -556.001570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.001570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.543275 (E_RNA)
where:
Base-Base interactions energy: -416.217
where: short stacking energy: -145.592
Base-Backbone interact. energy: -1.445
local terms energy: -139.881336
where:
bonds (distance) C4'-P energy: -22.903
bonds (distance) P-C4' energy: -27.007
flat angles C4'-P-C4' energy: -28.475
flat angles P-C4'-P energy: -19.457
tors. eta vs tors. theta energy: -42.039
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -552.910241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.910241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.938854 (E_RNA)
where:
Base-Base interactions energy: -408.328
where: short stacking energy: -154.763
Base-Backbone interact. energy: 1.443
local terms energy: -147.053503
where:
bonds (distance) C4'-P energy: -21.497
bonds (distance) P-C4' energy: -24.124
flat angles C4'-P-C4' energy: -33.795
flat angles P-C4'-P energy: -23.463
tors. eta vs tors. theta energy: -44.175
Dist. restrs. and SS energy: 1.029 (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: 6
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -551.177567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.177567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.079567 (E_RNA)
where:
Base-Base interactions energy: -410.698
where: short stacking energy: -146.605
Base-Backbone interact. energy: 3.708
local terms energy: -145.090116
where:
bonds (distance) C4'-P energy: -24.877
bonds (distance) P-C4' energy: -26.791
flat angles C4'-P-C4' energy: -32.719
flat angles P-C4'-P energy: -18.989
tors. eta vs tors. theta energy: -41.714
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -542.372228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.372228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.434529 (E_RNA)
where:
Base-Base interactions energy: -400.031
where: short stacking energy: -150.192
Base-Backbone interact. energy: -1.524
local terms energy: -141.879453
where:
bonds (distance) C4'-P energy: -23.988
bonds (distance) P-C4' energy: -23.444
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -21.982
tors. eta vs tors. theta energy: -41.836
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -502.592749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.592749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.080559 (E_RNA)
where:
Base-Base interactions energy: -383.667
where: short stacking energy: -138.444
Base-Backbone interact. energy: 0.153
local terms energy: -120.566851
where:
bonds (distance) C4'-P energy: -22.869
bonds (distance) P-C4' energy: -18.021
flat angles C4'-P-C4' energy: -21.078
flat angles P-C4'-P energy: -22.578
tors. eta vs tors. theta energy: -36.021
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -636.771221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.771221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.913138 (E_RNA)
where:
Base-Base interactions energy: -475.629
where: short stacking energy: -182.925
Base-Backbone interact. energy: -0.042
local terms energy: -161.242235
where:
bonds (distance) C4'-P energy: -22.510
bonds (distance) P-C4' energy: -30.605
flat angles C4'-P-C4' energy: -33.877
flat angles P-C4'-P energy: -21.368
tors. eta vs tors. theta energy: -52.882
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -641.735744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.735744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.888332 (E_RNA)
where:
Base-Base interactions energy: -468.877
where: short stacking energy: -179.871
Base-Backbone interact. energy: -0.004
local terms energy: -173.007829
where:
bonds (distance) C4'-P energy: -30.477
bonds (distance) P-C4' energy: -30.312
flat angles C4'-P-C4' energy: -35.849
flat angles P-C4'-P energy: -23.304
tors. eta vs tors. theta energy: -53.066
Dist. restrs. and SS energy: 0.153 (S_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: 170
Temperature: 1.000000
Total energy: -619.198741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.198741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.543568 (E_RNA)
where:
Base-Base interactions energy: -450.877
where: short stacking energy: -172.433
Base-Backbone interact. energy: -0.260
local terms energy: -168.406328
where:
bonds (distance) C4'-P energy: -22.418
bonds (distance) P-C4' energy: -31.612
flat angles C4'-P-C4' energy: -34.764
flat angles P-C4'-P energy: -26.699
tors. eta vs tors. theta energy: -52.913
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -617.234191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.234191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.367583 (E_RNA)
where:
Base-Base interactions energy: -452.510
where: short stacking energy: -172.753
Base-Backbone interact. energy: -0.042
local terms energy: -164.815511
where:
bonds (distance) C4'-P energy: -27.989
bonds (distance) P-C4' energy: -27.392
flat angles C4'-P-C4' energy: -29.594
flat angles P-C4'-P energy: -28.482
tors. eta vs tors. theta energy: -51.359
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -583.248338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.248338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.219884 (E_RNA)
where:
Base-Base interactions energy: -432.608
where: short stacking energy: -164.335
Base-Backbone interact. energy: -0.080
local terms energy: -151.531841
where:
bonds (distance) C4'-P energy: -30.576
bonds (distance) P-C4' energy: -25.025
flat angles C4'-P-C4' energy: -33.324
flat angles P-C4'-P energy: -18.639
tors. eta vs tors. theta energy: -43.968
Dist. restrs. and SS energy: 0.972 (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: 170
Temperature: 1.150000
Total energy: -552.937492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.937492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.644102 (E_RNA)
where:
Base-Base interactions energy: -422.188
where: short stacking energy: -153.143
Base-Backbone interact. energy: -0.942
local terms energy: -130.514076
where:
bonds (distance) C4'-P energy: -19.596
bonds (distance) P-C4' energy: -21.621
flat angles C4'-P-C4' energy: -32.395
flat angles P-C4'-P energy: -17.751
tors. eta vs tors. theta energy: -39.151
Dist. restrs. and SS energy: 0.707 (S_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: 170
Temperature: 1.200000
Total energy: -569.347748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.347748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.949650 (E_RNA)
where:
Base-Base interactions energy: -415.478
where: short stacking energy: -160.963
Base-Backbone interact. energy: -0.600
local terms energy: -153.871625
where:
bonds (distance) C4'-P energy: -27.503
bonds (distance) P-C4' energy: -26.774
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -25.511
tors. eta vs tors. theta energy: -43.315
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -560.640411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.640411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.570088 (E_RNA)
where:
Base-Base interactions energy: -408.591
where: short stacking energy: -151.322
Base-Backbone interact. energy: 0.152
local terms energy: -153.131208
where:
bonds (distance) C4'-P energy: -25.919
bonds (distance) P-C4' energy: -31.642
flat angles C4'-P-C4' energy: -32.902
flat angles P-C4'-P energy: -20.091
tors. eta vs tors. theta energy: -42.578
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -533.802935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.802935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.806682 (E_RNA)
where:
Base-Base interactions energy: -402.764
where: short stacking energy: -144.074
Base-Backbone interact. energy: -1.730
local terms energy: -130.313042
where:
bonds (distance) C4'-P energy: -23.516
bonds (distance) P-C4' energy: -26.668
flat angles C4'-P-C4' energy: -28.243
flat angles P-C4'-P energy: -9.797
tors. eta vs tors. theta energy: -42.089
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -490.881092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.881092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.920619 (E_RNA)
where:
Base-Base interactions energy: -373.169
where: short stacking energy: -128.227
Base-Backbone interact. energy: -0.927
local terms energy: -117.824511
where:
bonds (distance) C4'-P energy: -26.844
bonds (distance) P-C4' energy: -17.106
flat angles C4'-P-C4' energy: -24.346
flat angles P-C4'-P energy: -17.045
tors. eta vs tors. theta energy: -32.483
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -635.113564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.113564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.190533 (E_RNA)
where:
Base-Base interactions energy: -467.115
where: short stacking energy: -176.947
Base-Backbone interact. energy: -0.157
local terms energy: -168.080636
where:
bonds (distance) C4'-P energy: -27.787
bonds (distance) P-C4' energy: -32.587
flat angles C4'-P-C4' energy: -32.580
flat angles P-C4'-P energy: -20.249
tors. eta vs tors. theta energy: -54.877
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -642.601376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.601376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.828315 (E_RNA)
where:
Base-Base interactions energy: -474.131
where: short stacking energy: -179.571
Base-Backbone interact. energy: -0.041
local terms energy: -168.656210
where:
bonds (distance) C4'-P energy: -27.006
bonds (distance) P-C4' energy: -28.153
flat angles C4'-P-C4' energy: -36.033
flat angles P-C4'-P energy: -24.815
tors. eta vs tors. theta energy: -52.650
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -618.716464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.716464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.134089 (E_RNA)
where:
Base-Base interactions energy: -455.372
where: short stacking energy: -178.904
Base-Backbone interact. energy: -0.295
local terms energy: -163.467096
where:
bonds (distance) C4'-P energy: -29.586
bonds (distance) P-C4' energy: -28.083
flat angles C4'-P-C4' energy: -34.384
flat angles P-C4'-P energy: -18.883
tors. eta vs tors. theta energy: -52.531
Dist. restrs. and SS energy: 0.418 (S_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: 171
Temperature: 1.050000
Total energy: -598.510010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.510010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.240023 (E_RNA)
where:
Base-Base interactions energy: -441.518
where: short stacking energy: -161.376
Base-Backbone interact. energy: 0.494
local terms energy: -158.216908
where:
bonds (distance) C4'-P energy: -31.838
bonds (distance) P-C4' energy: -25.274
flat angles C4'-P-C4' energy: -32.006
flat angles P-C4'-P energy: -24.793
tors. eta vs tors. theta energy: -44.305
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -610.456749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.456749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.660373 (E_RNA)
where:
Base-Base interactions energy: -443.687
where: short stacking energy: -171.535
Base-Backbone interact. energy: -0.002
local terms energy: -166.972195
where:
bonds (distance) C4'-P energy: -28.082
bonds (distance) P-C4' energy: -28.648
flat angles C4'-P-C4' energy: -29.494
flat angles P-C4'-P energy: -27.922
tors. eta vs tors. theta energy: -52.826
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -569.688433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.688433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.661737 (E_RNA)
where:
Base-Base interactions energy: -418.162
where: short stacking energy: -152.174
Base-Backbone interact. energy: 2.564
local terms energy: -155.063624
where:
bonds (distance) C4'-P energy: -27.859
bonds (distance) P-C4' energy: -29.806
flat angles C4'-P-C4' energy: -28.593
flat angles P-C4'-P energy: -25.811
tors. eta vs tors. theta energy: -42.995
Dist. restrs. and SS energy: 0.973 (S_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: 171
Temperature: 1.200000
Total energy: -556.810216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.810216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.847548 (E_RNA)
where:
Base-Base interactions energy: -409.825
where: short stacking energy: -148.828
Base-Backbone interact. energy: -0.172
local terms energy: -147.850276
where:
bonds (distance) C4'-P energy: -29.084
bonds (distance) P-C4' energy: -29.325
flat angles C4'-P-C4' energy: -32.417
flat angles P-C4'-P energy: -17.266
tors. eta vs tors. theta energy: -39.758
Dist. restrs. and SS energy: 1.037 (S_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: 171
Temperature: 1.250000
Total energy: -560.372867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.372867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.840750 (E_RNA)
where:
Base-Base interactions energy: -418.800
where: short stacking energy: -156.078
Base-Backbone interact. energy: 3.684
local terms energy: -145.725196
where:
bonds (distance) C4'-P energy: -26.291
bonds (distance) P-C4' energy: -23.415
flat angles C4'-P-C4' energy: -31.374
flat angles P-C4'-P energy: -21.474
tors. eta vs tors. theta energy: -43.171
Dist. restrs. and SS energy: 0.468 (S_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: 171
Temperature: 1.300000
Total energy: -544.527822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.527822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.234988 (E_RNA)
where:
Base-Base interactions energy: -407.973
where: short stacking energy: -148.767
Base-Backbone interact. energy: 2.799
local terms energy: -140.061294
where:
bonds (distance) C4'-P energy: -19.070
bonds (distance) P-C4' energy: -25.210
flat angles C4'-P-C4' energy: -30.224
flat angles P-C4'-P energy: -24.051
tors. eta vs tors. theta energy: -41.506
Dist. restrs. and SS energy: 0.707 (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: 10
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -476.900548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.900548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.248363 (E_RNA)
where:
Base-Base interactions energy: -366.159
where: short stacking energy: -124.400
Base-Backbone interact. energy: 0.709
local terms energy: -112.798981
where:
bonds (distance) C4'-P energy: -21.615
bonds (distance) P-C4' energy: -23.518
flat angles C4'-P-C4' energy: -18.880
flat angles P-C4'-P energy: -16.453
tors. eta vs tors. theta energy: -32.333
Dist. restrs. and SS energy: 1.348 (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: 2
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -643.090779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.090779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.145592 (E_RNA)
where:
Base-Base interactions energy: -479.436
where: short stacking energy: -185.683
Base-Backbone interact. energy: -0.042
local terms energy: -163.668186
where:
bonds (distance) C4'-P energy: -26.107
bonds (distance) P-C4' energy: -28.091
flat angles C4'-P-C4' energy: -33.700
flat angles P-C4'-P energy: -24.723
tors. eta vs tors. theta energy: -51.047
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -634.628586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.628586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.677377 (E_RNA)
where:
Base-Base interactions energy: -466.912
where: short stacking energy: -179.040
Base-Backbone interact. energy: -0.002
local terms energy: -167.763571
where:
bonds (distance) C4'-P energy: -25.408
bonds (distance) P-C4' energy: -26.794
flat angles C4'-P-C4' energy: -36.098
flat angles P-C4'-P energy: -28.057
tors. eta vs tors. theta energy: -51.406
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -601.266030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.266030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.783364 (E_RNA)
where:
Base-Base interactions energy: -440.194
where: short stacking energy: -164.749
Base-Backbone interact. energy: -0.481
local terms energy: -161.109182
where:
bonds (distance) C4'-P energy: -28.470
bonds (distance) P-C4' energy: -30.021
flat angles C4'-P-C4' energy: -36.343
flat angles P-C4'-P energy: -22.838
tors. eta vs tors. theta energy: -43.438
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -609.236644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.236644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.730576 (E_RNA)
where:
Base-Base interactions energy: -444.263
where: short stacking energy: -167.099
Base-Backbone interact. energy: -0.015
local terms energy: -165.452732
where:
bonds (distance) C4'-P energy: -27.628
bonds (distance) P-C4' energy: -25.961
flat angles C4'-P-C4' energy: -37.007
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -51.052
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -612.532324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.532324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.891339 (E_RNA)
where:
Base-Base interactions energy: -458.706
where: short stacking energy: -176.699
Base-Backbone interact. energy: -0.006
local terms energy: -154.179559
where:
bonds (distance) C4'-P energy: -20.698
bonds (distance) P-C4' energy: -30.394
flat angles C4'-P-C4' energy: -30.647
flat angles P-C4'-P energy: -21.404
tors. eta vs tors. theta energy: -51.037
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -578.234531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.234531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.655058 (E_RNA)
where:
Base-Base interactions energy: -429.875
where: short stacking energy: -159.284
Base-Backbone interact. energy: 2.945
local terms energy: -151.725052
where:
bonds (distance) C4'-P energy: -28.022
bonds (distance) P-C4' energy: -20.788
flat angles C4'-P-C4' energy: -34.317
flat angles P-C4'-P energy: -25.121
tors. eta vs tors. theta energy: -43.476
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -544.860714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.860714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.887358 (E_RNA)
where:
Base-Base interactions energy: -397.312
where: short stacking energy: -148.672
Base-Backbone interact. energy: -1.740
local terms energy: -146.835910
where:
bonds (distance) C4'-P energy: -25.606
bonds (distance) P-C4' energy: -31.474
flat angles C4'-P-C4' energy: -28.738
flat angles P-C4'-P energy: -18.597
tors. eta vs tors. theta energy: -42.420
Dist. restrs. and SS energy: 1.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -545.210448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.210448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.946492 (E_RNA)
where:
Base-Base interactions energy: -410.595
where: short stacking energy: -147.617
Base-Backbone interact. energy: 6.051
local terms energy: -141.402566
where:
bonds (distance) C4'-P energy: -24.159
bonds (distance) P-C4' energy: -22.345
flat angles C4'-P-C4' energy: -28.116
flat angles P-C4'-P energy: -23.709
tors. eta vs tors. theta energy: -43.074
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -549.187588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.187588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.801601 (E_RNA)
where:
Base-Base interactions energy: -407.233
where: short stacking energy: -150.141
Base-Backbone interact. energy: 2.034
local terms energy: -144.602134
where:
bonds (distance) C4'-P energy: -28.807
bonds (distance) P-C4' energy: -29.545
flat angles C4'-P-C4' energy: -27.615
flat angles P-C4'-P energy: -15.307
tors. eta vs tors. theta energy: -43.327
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -497.599193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.599193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.501694 (E_RNA)
where:
Base-Base interactions energy: -378.457
where: short stacking energy: -135.103
Base-Backbone interact. energy: -0.209
local terms energy: -121.836013
where:
bonds (distance) C4'-P energy: -24.068
bonds (distance) P-C4' energy: -23.825
flat angles C4'-P-C4' energy: -23.037
flat angles P-C4'-P energy: -17.895
tors. eta vs tors. theta energy: -33.011
Dist. restrs. and SS energy: 2.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -640.379021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.379021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.496651 (E_RNA)
where:
Base-Base interactions energy: -467.549
where: short stacking energy: -177.241
Base-Backbone interact. energy: -0.000
local terms energy: -172.947120
where:
bonds (distance) C4'-P energy: -31.107
bonds (distance) P-C4' energy: -27.334
flat angles C4'-P-C4' energy: -37.475
flat angles P-C4'-P energy: -25.012
tors. eta vs tors. theta energy: -52.019
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -626.231792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.231792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.536755 (E_RNA)
where:
Base-Base interactions energy: -461.369
where: short stacking energy: -179.050
Base-Backbone interact. energy: -0.001
local terms energy: -165.167356
where:
bonds (distance) C4'-P energy: -25.114
bonds (distance) P-C4' energy: -27.889
flat angles C4'-P-C4' energy: -35.754
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -51.941
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -599.359268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.359268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.543201 (E_RNA)
where:
Base-Base interactions energy: -444.879
where: short stacking energy: -165.093
Base-Backbone interact. energy: 2.778
local terms energy: -157.441630
where:
bonds (distance) C4'-P energy: -28.190
bonds (distance) P-C4' energy: -26.026
flat angles C4'-P-C4' energy: -35.954
flat angles P-C4'-P energy: -23.688
tors. eta vs tors. theta energy: -43.584
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -617.278175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.278175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.732507 (E_RNA)
where:
Base-Base interactions energy: -452.914
where: short stacking energy: -176.028
Base-Backbone interact. energy: -0.042
local terms energy: -164.776547
where:
bonds (distance) C4'-P energy: -24.765
bonds (distance) P-C4' energy: -32.190
flat angles C4'-P-C4' energy: -33.267
flat angles P-C4'-P energy: -21.773
tors. eta vs tors. theta energy: -52.782
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -611.276915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.276915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.393535 (E_RNA)
where:
Base-Base interactions energy: -457.356
where: short stacking energy: -173.168
Base-Backbone interact. energy: -0.002
local terms energy: -154.035349
where:
bonds (distance) C4'-P energy: -26.210
bonds (distance) P-C4' energy: -23.051
flat angles C4'-P-C4' energy: -30.198
flat angles P-C4'-P energy: -22.196
tors. eta vs tors. theta energy: -52.381
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -579.835245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.835245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.550165 (E_RNA)
where:
Base-Base interactions energy: -438.223
where: short stacking energy: -161.597
Base-Backbone interact. energy: 2.441
local terms energy: -144.767773
where:
bonds (distance) C4'-P energy: -29.029
bonds (distance) P-C4' energy: -27.702
flat angles C4'-P-C4' energy: -27.031
flat angles P-C4'-P energy: -17.104
tors. eta vs tors. theta energy: -43.901
Dist. restrs. and SS energy: 0.715 (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: 9
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -540.320510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.320510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.148027 (E_RNA)
where:
Base-Base interactions energy: -405.670
where: short stacking energy: -146.190
Base-Backbone interact. energy: 3.815
local terms energy: -140.293250
where:
bonds (distance) C4'-P energy: -21.570
bonds (distance) P-C4' energy: -30.274
flat angles C4'-P-C4' energy: -27.084
flat angles P-C4'-P energy: -21.606
tors. eta vs tors. theta energy: -39.758
Dist. restrs. and SS energy: 1.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -553.680400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.680400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.550945 (E_RNA)
where:
Base-Base interactions energy: -418.128
where: short stacking energy: -155.560
Base-Backbone interact. energy: 0.253
local terms energy: -136.676544
where:
bonds (distance) C4'-P energy: -24.660
bonds (distance) P-C4' energy: -25.685
flat angles C4'-P-C4' energy: -27.572
flat angles P-C4'-P energy: -21.018
tors. eta vs tors. theta energy: -37.742
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -542.669459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.669459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.187833 (E_RNA)
where:
Base-Base interactions energy: -404.894
where: short stacking energy: -155.566
Base-Backbone interact. energy: 3.772
local terms energy: -142.065626
where:
bonds (distance) C4'-P energy: -25.714
bonds (distance) P-C4' energy: -27.779
flat angles C4'-P-C4' energy: -32.671
flat angles P-C4'-P energy: -16.618
tors. eta vs tors. theta energy: -39.284
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -485.266185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.266185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.954672 (E_RNA)
where:
Base-Base interactions energy: -359.338
where: short stacking energy: -130.659
Base-Backbone interact. energy: -1.188
local terms energy: -127.429510
where:
bonds (distance) C4'-P energy: -24.600
bonds (distance) P-C4' energy: -21.884
flat angles C4'-P-C4' energy: -30.691
flat angles P-C4'-P energy: -15.588
tors. eta vs tors. theta energy: -34.666
Dist. restrs. and SS energy: 2.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -637.863486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.863486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.169787 (E_RNA)
where:
Base-Base interactions energy: -465.831
where: short stacking energy: -181.900
Base-Backbone interact. energy: -0.000
local terms energy: -172.338634
where:
bonds (distance) C4'-P energy: -27.648
bonds (distance) P-C4' energy: -28.251
flat angles C4'-P-C4' energy: -36.060
flat angles P-C4'-P energy: -27.288
tors. eta vs tors. theta energy: -53.092
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -623.750341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.750341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.968636 (E_RNA)
where:
Base-Base interactions energy: -451.408
where: short stacking energy: -170.580
Base-Backbone interact. energy: -0.001
local terms energy: -172.560206
where:
bonds (distance) C4'-P energy: -23.074
bonds (distance) P-C4' energy: -33.352
flat angles C4'-P-C4' energy: -35.167
flat angles P-C4'-P energy: -29.104
tors. eta vs tors. theta energy: -51.864
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -624.399823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.399823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.612891 (E_RNA)
where:
Base-Base interactions energy: -454.446
where: short stacking energy: -174.532
Base-Backbone interact. energy: -0.002
local terms energy: -170.165306
where:
bonds (distance) C4'-P energy: -28.990
bonds (distance) P-C4' energy: -29.881
flat angles C4'-P-C4' energy: -34.625
flat angles P-C4'-P energy: -23.739
tors. eta vs tors. theta energy: -52.930
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -589.708820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.708820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.101424 (E_RNA)
where:
Base-Base interactions energy: -431.928
where: short stacking energy: -156.988
Base-Backbone interact. energy: -1.219
local terms energy: -156.954339
where:
bonds (distance) C4'-P energy: -29.650
bonds (distance) P-C4' energy: -30.963
flat angles C4'-P-C4' energy: -32.533
flat angles P-C4'-P energy: -21.438
tors. eta vs tors. theta energy: -42.371
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -616.513546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.513546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.620410 (E_RNA)
where:
Base-Base interactions energy: -453.284
where: short stacking energy: -168.189
Base-Backbone interact. energy: -0.001
local terms energy: -163.334954
where:
bonds (distance) C4'-P energy: -26.159
bonds (distance) P-C4' energy: -31.597
flat angles C4'-P-C4' energy: -28.858
flat angles P-C4'-P energy: -26.112
tors. eta vs tors. theta energy: -50.608
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -572.716005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.716005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.047121 (E_RNA)
where:
Base-Base interactions energy: -428.704
where: short stacking energy: -153.347
Base-Backbone interact. energy: 0.688
local terms energy: -145.031069
where:
bonds (distance) C4'-P energy: -21.968
bonds (distance) P-C4' energy: -30.608
flat angles C4'-P-C4' energy: -26.952
flat angles P-C4'-P energy: -22.661
tors. eta vs tors. theta energy: -42.842
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -579.265194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.265194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.758187 (E_RNA)
where:
Base-Base interactions energy: -437.936
where: short stacking energy: -160.310
Base-Backbone interact. energy: 1.335
local terms energy: -143.157362
where:
bonds (distance) C4'-P energy: -23.160
bonds (distance) P-C4' energy: -23.395
flat angles C4'-P-C4' energy: -34.098
flat angles P-C4'-P energy: -21.589
tors. eta vs tors. theta energy: -40.916
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -532.021221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.021221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.039113 (E_RNA)
where:
Base-Base interactions energy: -393.689
where: short stacking energy: -148.430
Base-Backbone interact. energy: -0.840
local terms energy: -140.510242
where:
bonds (distance) C4'-P energy: -29.995
bonds (distance) P-C4' energy: -23.613
flat angles C4'-P-C4' energy: -30.127
flat angles P-C4'-P energy: -14.812
tors. eta vs tors. theta energy: -41.964
Dist. restrs. and SS energy: 3.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -546.784673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.784673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.434454 (E_RNA)
where:
Base-Base interactions energy: -401.096
where: short stacking energy: -143.043
Base-Backbone interact. energy: 0.638
local terms energy: -146.975551
where:
bonds (distance) C4'-P energy: -25.170
bonds (distance) P-C4' energy: -21.560
flat angles C4'-P-C4' energy: -35.507
flat angles P-C4'-P energy: -23.342
tors. eta vs tors. theta energy: -41.396
Dist. restrs. and SS energy: 0.650 (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: 174
Temperature: 1.350000
Total energy: -476.557194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.557194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.720860 (E_RNA)
where:
Base-Base interactions energy: -363.298
where: short stacking energy: -129.849
Base-Backbone interact. energy: -0.924
local terms energy: -115.498662
where:
bonds (distance) C4'-P energy: -22.903
bonds (distance) P-C4' energy: -22.215
flat angles C4'-P-C4' energy: -25.491
flat angles P-C4'-P energy: -17.538
tors. eta vs tors. theta energy: -27.352
Dist. restrs. and SS energy: 3.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -644.907701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.907701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.178747 (E_RNA)
where:
Base-Base interactions energy: -461.546
where: short stacking energy: -179.179
Base-Backbone interact. energy: -0.239
local terms energy: -183.394022
where:
bonds (distance) C4'-P energy: -30.217
bonds (distance) P-C4' energy: -32.332
flat angles C4'-P-C4' energy: -36.519
flat angles P-C4'-P energy: -28.757
tors. eta vs tors. theta energy: -55.568
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -636.324764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.324764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.573071 (E_RNA)
where:
Base-Base interactions energy: -465.608
where: short stacking energy: -177.070
Base-Backbone interact. energy: -0.000
local terms energy: -170.964696
where:
bonds (distance) C4'-P energy: -29.060
bonds (distance) P-C4' energy: -33.189
flat angles C4'-P-C4' energy: -32.862
flat angles P-C4'-P energy: -24.928
tors. eta vs tors. theta energy: -50.925
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -633.975063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.975063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.264003 (E_RNA)
where:
Base-Base interactions energy: -460.918
where: short stacking energy: -175.867
Base-Backbone interact. energy: -0.000
local terms energy: -173.345892
where:
bonds (distance) C4'-P energy: -31.856
bonds (distance) P-C4' energy: -30.002
flat angles C4'-P-C4' energy: -33.537
flat angles P-C4'-P energy: -27.477
tors. eta vs tors. theta energy: -50.474
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -609.112072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.112072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.473180 (E_RNA)
where:
Base-Base interactions energy: -452.179
where: short stacking energy: -172.273
Base-Backbone interact. energy: -0.001
local terms energy: -157.292746
where:
bonds (distance) C4'-P energy: -24.630
bonds (distance) P-C4' energy: -28.044
flat angles C4'-P-C4' energy: -30.014
flat angles P-C4'-P energy: -24.134
tors. eta vs tors. theta energy: -50.470
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -580.367023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.367023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.588711 (E_RNA)
where:
Base-Base interactions energy: -433.715
where: short stacking energy: -162.810
Base-Backbone interact. energy: -2.229
local terms energy: -144.644689
where:
bonds (distance) C4'-P energy: -18.013
bonds (distance) P-C4' energy: -30.495
flat angles C4'-P-C4' energy: -31.369
flat angles P-C4'-P energy: -23.454
tors. eta vs tors. theta energy: -41.313
Dist. restrs. and SS energy: 0.222 (S_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: 175
Temperature: 1.150000
Total energy: -584.149016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.149016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.594202 (E_RNA)
where:
Base-Base interactions energy: -426.761
where: short stacking energy: -156.150
Base-Backbone interact. energy: 0.621
local terms energy: -158.455008
where:
bonds (distance) C4'-P energy: -27.578
bonds (distance) P-C4' energy: -31.774
flat angles C4'-P-C4' energy: -32.228
flat angles P-C4'-P energy: -21.930
tors. eta vs tors. theta energy: -44.946
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -572.154337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.154337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.779355 (E_RNA)
where:
Base-Base interactions energy: -430.042
where: short stacking energy: -153.983
Base-Backbone interact. energy: 0.907
local terms energy: -143.644578
where:
bonds (distance) C4'-P energy: -29.138
bonds (distance) P-C4' energy: -23.007
flat angles C4'-P-C4' energy: -28.668
flat angles P-C4'-P energy: -22.223
tors. eta vs tors. theta energy: -40.610
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -546.016323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.016323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.671803 (E_RNA)
where:
Base-Base interactions energy: -399.767
where: short stacking energy: -147.193
Base-Backbone interact. energy: 1.075
local terms energy: -147.979961
where:
bonds (distance) C4'-P energy: -18.257
bonds (distance) P-C4' energy: -26.925
flat angles C4'-P-C4' energy: -34.293
flat angles P-C4'-P energy: -25.611
tors. eta vs tors. theta energy: -42.895
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -536.128872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.128872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.303852 (E_RNA)
where:
Base-Base interactions energy: -394.865
where: short stacking energy: -145.533
Base-Backbone interact. energy: -0.423
local terms energy: -142.015013
where:
bonds (distance) C4'-P energy: -21.984
bonds (distance) P-C4' energy: -20.673
flat angles C4'-P-C4' energy: -34.236
flat angles P-C4'-P energy: -23.959
tors. eta vs tors. theta energy: -41.163
Dist. restrs. and SS energy: 1.175 (S_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: 175
Temperature: 1.350000
Total energy: -476.617840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.617840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.326316 (E_RNA)
where:
Base-Base interactions energy: -372.935
where: short stacking energy: -129.803
Base-Backbone interact. energy: -0.487
local terms energy: -105.904435
where:
bonds (distance) C4'-P energy: -14.710
bonds (distance) P-C4' energy: -19.364
flat angles C4'-P-C4' energy: -25.609
flat angles P-C4'-P energy: -14.904
tors. eta vs tors. theta energy: -31.318
Dist. restrs. and SS energy: 2.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -638.347460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.347460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.591130 (E_RNA)
where:
Base-Base interactions energy: -464.850
where: short stacking energy: -180.714
Base-Backbone interact. energy: -0.575
local terms energy: -173.271738
where:
bonds (distance) C4'-P energy: -28.026
bonds (distance) P-C4' energy: -33.211
flat angles C4'-P-C4' energy: -35.067
flat angles P-C4'-P energy: -25.044
tors. eta vs tors. theta energy: -51.924
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -639.162672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.162672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.372871 (E_RNA)
where:
Base-Base interactions energy: -462.022
where: short stacking energy: -173.273
Base-Backbone interact. energy: -0.000
local terms energy: -177.350891
where:
bonds (distance) C4'-P energy: -28.840
bonds (distance) P-C4' energy: -31.398
flat angles C4'-P-C4' energy: -36.091
flat angles P-C4'-P energy: -28.136
tors. eta vs tors. theta energy: -52.885
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -629.005278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.005278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.151952 (E_RNA)
where:
Base-Base interactions energy: -460.842
where: short stacking energy: -179.246
Base-Backbone interact. energy: -0.156
local terms energy: -169.259155
where:
bonds (distance) C4'-P energy: -26.385
bonds (distance) P-C4' energy: -32.511
flat angles C4'-P-C4' energy: -34.397
flat angles P-C4'-P energy: -24.826
tors. eta vs tors. theta energy: -51.141
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -614.431831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.431831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.749915 (E_RNA)
where:
Base-Base interactions energy: -459.286
where: short stacking energy: -170.960
Base-Backbone interact. energy: -0.000
local terms energy: -155.463559
where:
bonds (distance) C4'-P energy: -23.480
bonds (distance) P-C4' energy: -28.364
flat angles C4'-P-C4' energy: -30.534
flat angles P-C4'-P energy: -22.929
tors. eta vs tors. theta energy: -50.157
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -579.374815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.374815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.528300 (E_RNA)
where:
Base-Base interactions energy: -433.901
where: short stacking energy: -164.986
Base-Backbone interact. energy: 2.124
local terms energy: -147.751002
where:
bonds (distance) C4'-P energy: -24.608
bonds (distance) P-C4' energy: -27.422
flat angles C4'-P-C4' energy: -28.674
flat angles P-C4'-P energy: -25.589
tors. eta vs tors. theta energy: -41.457
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -573.032326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.032326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.154911 (E_RNA)
where:
Base-Base interactions energy: -435.217
where: short stacking energy: -156.220
Base-Backbone interact. energy: -0.638
local terms energy: -137.300254
where:
bonds (distance) C4'-P energy: -22.587
bonds (distance) P-C4' energy: -13.268
flat angles C4'-P-C4' energy: -33.763
flat angles P-C4'-P energy: -24.150
tors. eta vs tors. theta energy: -43.532
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -542.822586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.822586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.724664 (E_RNA)
where:
Base-Base interactions energy: -397.622
where: short stacking energy: -146.124
Base-Backbone interact. energy: -0.150
local terms energy: -145.952538
where:
bonds (distance) C4'-P energy: -21.312
bonds (distance) P-C4' energy: -34.993
flat angles C4'-P-C4' energy: -28.017
flat angles P-C4'-P energy: -20.028
tors. eta vs tors. theta energy: -41.603
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -546.924321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.924321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.453937 (E_RNA)
where:
Base-Base interactions energy: -408.340
where: short stacking energy: -146.404
Base-Backbone interact. energy: 4.067
local terms energy: -143.181010
where:
bonds (distance) C4'-P energy: -25.602
bonds (distance) P-C4' energy: -24.334
flat angles C4'-P-C4' energy: -29.125
flat angles P-C4'-P energy: -22.319
tors. eta vs tors. theta energy: -41.800
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -535.812572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.812572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.364026 (E_RNA)
where:
Base-Base interactions energy: -400.380
where: short stacking energy: -139.935
Base-Backbone interact. energy: 1.490
local terms energy: -137.474508
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -23.772
flat angles C4'-P-C4' energy: -29.486
flat angles P-C4'-P energy: -21.048
tors. eta vs tors. theta energy: -42.216
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -481.932109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.932109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.279608 (E_RNA)
where:
Base-Base interactions energy: -351.870
where: short stacking energy: -131.653
Base-Backbone interact. energy: -1.518
local terms energy: -131.891503
where:
bonds (distance) C4'-P energy: -29.104
bonds (distance) P-C4' energy: -23.667
flat angles C4'-P-C4' energy: -23.850
flat angles P-C4'-P energy: -18.753
tors. eta vs tors. theta energy: -36.516
Dist. restrs. and SS energy: 3.347 (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: 8
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -641.851453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.851453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.990361 (E_RNA)
where:
Base-Base interactions energy: -468.001
where: short stacking energy: -178.287
Base-Backbone interact. energy: -0.415
local terms energy: -173.574576
where:
bonds (distance) C4'-P energy: -26.286
bonds (distance) P-C4' energy: -33.984
flat angles C4'-P-C4' energy: -35.624
flat angles P-C4'-P energy: -25.379
tors. eta vs tors. theta energy: -52.303
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -634.646425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.646425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.066971 (E_RNA)
where:
Base-Base interactions energy: -468.951
where: short stacking energy: -181.468
Base-Backbone interact. energy: -0.001
local terms energy: -166.114913
where:
bonds (distance) C4'-P energy: -28.146
bonds (distance) P-C4' energy: -26.929
flat angles C4'-P-C4' energy: -34.509
flat angles P-C4'-P energy: -24.964
tors. eta vs tors. theta energy: -51.567
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -617.761828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.761828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.974228 (E_RNA)
where:
Base-Base interactions energy: -452.865
where: short stacking energy: -170.687
Base-Backbone interact. energy: -0.008
local terms energy: -165.101348
where:
bonds (distance) C4'-P energy: -21.922
bonds (distance) P-C4' energy: -29.889
flat angles C4'-P-C4' energy: -36.395
flat angles P-C4'-P energy: -24.212
tors. eta vs tors. theta energy: -52.682
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -613.190378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.190378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.619867 (E_RNA)
where:
Base-Base interactions energy: -452.967
where: short stacking energy: -171.655
Base-Backbone interact. energy: -0.000
local terms energy: -160.652018
where:
bonds (distance) C4'-P energy: -28.212
bonds (distance) P-C4' energy: -28.364
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -20.852
tors. eta vs tors. theta energy: -50.549
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -575.563177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.563177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.830886 (E_RNA)
where:
Base-Base interactions energy: -428.031
where: short stacking energy: -153.302
Base-Backbone interact. energy: 2.481
local terms energy: -150.280450
where:
bonds (distance) C4'-P energy: -26.063
bonds (distance) P-C4' energy: -29.220
flat angles C4'-P-C4' energy: -32.827
flat angles P-C4'-P energy: -20.426
tors. eta vs tors. theta energy: -41.745
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -550.422132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.422132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.511272 (E_RNA)
where:
Base-Base interactions energy: -422.949
where: short stacking energy: -155.121
Base-Backbone interact. energy: 6.897
local terms energy: -135.954711
where:
bonds (distance) C4'-P energy: -13.258
bonds (distance) P-C4' energy: -23.717
flat angles C4'-P-C4' energy: -31.996
flat angles P-C4'-P energy: -24.905
tors. eta vs tors. theta energy: -42.078
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -569.225030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.225030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.825595 (E_RNA)
where:
Base-Base interactions energy: -427.026
where: short stacking energy: -159.040
Base-Backbone interact. energy: 1.794
local terms energy: -144.593448
where:
bonds (distance) C4'-P energy: -20.588
bonds (distance) P-C4' energy: -32.957
flat angles C4'-P-C4' energy: -25.919
flat angles P-C4'-P energy: -20.413
tors. eta vs tors. theta energy: -44.717
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -563.995710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.995710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.884351 (E_RNA)
where:
Base-Base interactions energy: -417.653
where: short stacking energy: -154.293
Base-Backbone interact. energy: 1.056
local terms energy: -148.287524
where:
bonds (distance) C4'-P energy: -25.203
bonds (distance) P-C4' energy: -28.150
flat angles C4'-P-C4' energy: -27.472
flat angles P-C4'-P energy: -21.636
tors. eta vs tors. theta energy: -45.826
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -532.730097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.730097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.720593 (E_RNA)
where:
Base-Base interactions energy: -393.521
where: short stacking energy: -151.911
Base-Backbone interact. energy: 2.238
local terms energy: -142.437441
where:
bonds (distance) C4'-P energy: -28.496
bonds (distance) P-C4' energy: -22.455
flat angles C4'-P-C4' energy: -26.006
flat angles P-C4'-P energy: -22.450
tors. eta vs tors. theta energy: -43.030
Dist. restrs. and SS energy: 0.990 (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: 177
Temperature: 1.350000
Total energy: -496.824087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.824087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.990760 (E_RNA)
where:
Base-Base interactions energy: -365.018
where: short stacking energy: -131.279
Base-Backbone interact. energy: 0.767
local terms energy: -134.740134
where:
bonds (distance) C4'-P energy: -15.560
bonds (distance) P-C4' energy: -24.937
flat angles C4'-P-C4' energy: -33.483
flat angles P-C4'-P energy: -24.354
tors. eta vs tors. theta energy: -36.406
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -642.376446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.376446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.735705 (E_RNA)
where:
Base-Base interactions energy: -472.118
where: short stacking energy: -180.540
Base-Backbone interact. energy: -0.002
local terms energy: -171.121197
where:
bonds (distance) C4'-P energy: -27.139
bonds (distance) P-C4' energy: -31.152
flat angles C4'-P-C4' energy: -31.901
flat angles P-C4'-P energy: -27.564
tors. eta vs tors. theta energy: -53.366
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -635.017290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.017290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.170812 (E_RNA)
where:
Base-Base interactions energy: -462.725
where: short stacking energy: -180.154
Base-Backbone interact. energy: -0.001
local terms energy: -172.444566
where:
bonds (distance) C4'-P energy: -22.420
bonds (distance) P-C4' energy: -32.968
flat angles C4'-P-C4' energy: -34.757
flat angles P-C4'-P energy: -28.506
tors. eta vs tors. theta energy: -53.794
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -623.533238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.533238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.718088 (E_RNA)
where:
Base-Base interactions energy: -459.337
where: short stacking energy: -174.578
Base-Backbone interact. energy: -0.001
local terms energy: -164.380387
where:
bonds (distance) C4'-P energy: -27.776
bonds (distance) P-C4' energy: -27.482
flat angles C4'-P-C4' energy: -32.361
flat angles P-C4'-P energy: -24.509
tors. eta vs tors. theta energy: -52.253
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -617.162793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.162793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.300968 (E_RNA)
where:
Base-Base interactions energy: -451.142
where: short stacking energy: -171.431
Base-Backbone interact. energy: -0.001
local terms energy: -166.158756
where:
bonds (distance) C4'-P energy: -29.386
bonds (distance) P-C4' energy: -26.390
flat angles C4'-P-C4' energy: -29.960
flat angles P-C4'-P energy: -28.289
tors. eta vs tors. theta energy: -52.133
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -574.507970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.507970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.666083 (E_RNA)
where:
Base-Base interactions energy: -415.978
where: short stacking energy: -150.414
Base-Backbone interact. energy: 4.123
local terms energy: -163.811362
where:
bonds (distance) C4'-P energy: -29.657
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -34.660
flat angles P-C4'-P energy: -25.630
tors. eta vs tors. theta energy: -44.517
Dist. restrs. and SS energy: 1.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -561.626449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.626449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.141443 (E_RNA)
where:
Base-Base interactions energy: -423.431
where: short stacking energy: -154.722
Base-Backbone interact. energy: 6.456
local terms energy: -145.192454
where:
bonds (distance) C4'-P energy: -25.842
bonds (distance) P-C4' energy: -25.976
flat angles C4'-P-C4' energy: -29.003
flat angles P-C4'-P energy: -19.132
tors. eta vs tors. theta energy: -45.239
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -565.683194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.683194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.922644 (E_RNA)
where:
Base-Base interactions energy: -427.437
where: short stacking energy: -157.725
Base-Backbone interact. energy: 2.773
local terms energy: -141.259196
where:
bonds (distance) C4'-P energy: -23.106
bonds (distance) P-C4' energy: -23.351
flat angles C4'-P-C4' energy: -29.484
flat angles P-C4'-P energy: -23.724
tors. eta vs tors. theta energy: -41.595
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -551.240740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.240740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.407861 (E_RNA)
where:
Base-Base interactions energy: -418.072
where: short stacking energy: -158.416
Base-Backbone interact. energy: -0.309
local terms energy: -134.027107
where:
bonds (distance) C4'-P energy: -26.505
bonds (distance) P-C4' energy: -24.407
flat angles C4'-P-C4' energy: -22.961
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -39.811
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -541.902594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.902594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.579576 (E_RNA)
where:
Base-Base interactions energy: -410.962
where: short stacking energy: -152.423
Base-Backbone interact. energy: -0.409
local terms energy: -132.208779
where:
bonds (distance) C4'-P energy: -15.725
bonds (distance) P-C4' energy: -23.872
flat angles C4'-P-C4' energy: -28.282
flat angles P-C4'-P energy: -22.787
tors. eta vs tors. theta energy: -41.543
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -536.463652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.463652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.239050 (E_RNA)
where:
Base-Base interactions energy: -409.802
where: short stacking energy: -149.185
Base-Backbone interact. energy: 2.963
local terms energy: -130.399954
where:
bonds (distance) C4'-P energy: -19.221
bonds (distance) P-C4' energy: -23.406
flat angles C4'-P-C4' energy: -26.552
flat angles P-C4'-P energy: -21.374
tors. eta vs tors. theta energy: -39.848
Dist. restrs. and SS energy: 0.775 (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: 8
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -632.614185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.614185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.930257 (E_RNA)
where:
Base-Base interactions energy: -467.245
where: short stacking energy: -181.804
Base-Backbone interact. energy: -0.001
local terms energy: -165.683895
where:
bonds (distance) C4'-P energy: -22.005
bonds (distance) P-C4' energy: -28.834
flat angles C4'-P-C4' energy: -34.207
flat angles P-C4'-P energy: -26.543
tors. eta vs tors. theta energy: -54.096
Dist. restrs. and SS energy: 0.316 (S_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: -629.385130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.385130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.426926 (E_RNA)
where:
Base-Base interactions energy: -457.846
where: short stacking energy: -180.546
Base-Backbone interact. energy: -0.200
local terms energy: -171.381523
where:
bonds (distance) C4'-P energy: -24.146
bonds (distance) P-C4' energy: -32.994
flat angles C4'-P-C4' energy: -36.078
flat angles P-C4'-P energy: -24.630
tors. eta vs tors. theta energy: -53.534
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -625.783606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.783606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.125078 (E_RNA)
where:
Base-Base interactions energy: -457.525
where: short stacking energy: -174.604
Base-Backbone interact. energy: -0.000
local terms energy: -168.599879
where:
bonds (distance) C4'-P energy: -27.085
bonds (distance) P-C4' energy: -28.187
flat angles C4'-P-C4' energy: -36.065
flat angles P-C4'-P energy: -24.500
tors. eta vs tors. theta energy: -52.764
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -622.717857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.717857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.170456 (E_RNA)
where:
Base-Base interactions energy: -452.235
where: short stacking energy: -174.659
Base-Backbone interact. energy: -0.321
local terms energy: -170.614467
where:
bonds (distance) C4'-P energy: -30.017
bonds (distance) P-C4' energy: -27.228
flat angles C4'-P-C4' energy: -33.920
flat angles P-C4'-P energy: -28.106
tors. eta vs tors. theta energy: -51.344
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -573.018939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.018939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.318238 (E_RNA)
where:
Base-Base interactions energy: -423.868
where: short stacking energy: -154.721
Base-Backbone interact. energy: 2.803
local terms energy: -152.252924
where:
bonds (distance) C4'-P energy: -27.536
bonds (distance) P-C4' energy: -29.603
flat angles C4'-P-C4' energy: -33.903
flat angles P-C4'-P energy: -17.733
tors. eta vs tors. theta energy: -43.478
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -570.495494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.495494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.188135 (E_RNA)
where:
Base-Base interactions energy: -428.291
where: short stacking energy: -161.502
Base-Backbone interact. energy: 2.580
local terms energy: -145.477023
where:
bonds (distance) C4'-P energy: -20.279
bonds (distance) P-C4' energy: -28.827
flat angles C4'-P-C4' energy: -31.533
flat angles P-C4'-P energy: -20.535
tors. eta vs tors. theta energy: -44.303
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -567.483901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.483901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.004397 (E_RNA)
where:
Base-Base interactions energy: -422.709
where: short stacking energy: -153.834
Base-Backbone interact. energy: 1.341
local terms energy: -146.636041
where:
bonds (distance) C4'-P energy: -25.097
bonds (distance) P-C4' energy: -28.951
flat angles C4'-P-C4' energy: -29.142
flat angles P-C4'-P energy: -20.279
tors. eta vs tors. theta energy: -43.168
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -544.480153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.480153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.007456 (E_RNA)
where:
Base-Base interactions energy: -403.192
where: short stacking energy: -145.176
Base-Backbone interact. energy: 3.016
local terms energy: -144.831778
where:
bonds (distance) C4'-P energy: -31.872
bonds (distance) P-C4' energy: -23.275
flat angles C4'-P-C4' energy: -30.693
flat angles P-C4'-P energy: -17.785
tors. eta vs tors. theta energy: -41.207
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -546.337786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.337786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.213667 (E_RNA)
where:
Base-Base interactions energy: -411.551
where: short stacking energy: -148.560
Base-Backbone interact. energy: 0.869
local terms energy: -136.531677
where:
bonds (distance) C4'-P energy: -20.357
bonds (distance) P-C4' energy: -21.391
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -20.574
tors. eta vs tors. theta energy: -44.832
Dist. restrs. and SS energy: 0.876 (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: 10
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -509.191104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.191104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.612013 (E_RNA)
where:
Base-Base interactions energy: -381.930
where: short stacking energy: -131.107
Base-Backbone interact. energy: 0.936
local terms energy: -128.617865
where:
bonds (distance) C4'-P energy: -22.758
bonds (distance) P-C4' energy: -24.290
flat angles C4'-P-C4' energy: -25.050
flat angles P-C4'-P energy: -18.776
tors. eta vs tors. theta energy: -37.745
Dist. restrs. and SS energy: 0.421 (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: 5
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -640.521904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.521904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.898510 (E_RNA)
where:
Base-Base interactions energy: -471.609
where: short stacking energy: -183.976
Base-Backbone interact. energy: -0.000
local terms energy: -169.288846
where:
bonds (distance) C4'-P energy: -30.927
bonds (distance) P-C4' energy: -25.368
flat angles C4'-P-C4' energy: -32.557
flat angles P-C4'-P energy: -26.959
tors. eta vs tors. theta energy: -53.478
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -636.289579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.289579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.601472 (E_RNA)
where:
Base-Base interactions energy: -464.791
where: short stacking energy: -177.617
Base-Backbone interact. energy: -0.004
local terms energy: -171.806699
where:
bonds (distance) C4'-P energy: -28.139
bonds (distance) P-C4' energy: -28.269
flat angles C4'-P-C4' energy: -34.583
flat angles P-C4'-P energy: -27.116
tors. eta vs tors. theta energy: -53.700
Dist. restrs. and SS energy: 0.312 (S_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: -624.532919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.532919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.800021 (E_RNA)
where:
Base-Base interactions energy: -455.038
where: short stacking energy: -172.240
Base-Backbone interact. energy: -0.041
local terms energy: -169.720430
where:
bonds (distance) C4'-P energy: -27.390
bonds (distance) P-C4' energy: -25.319
flat angles C4'-P-C4' energy: -36.914
flat angles P-C4'-P energy: -26.425
tors. eta vs tors. theta energy: -53.673
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -621.723746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.723746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.439915 (E_RNA)
where:
Base-Base interactions energy: -460.051
where: short stacking energy: -177.993
Base-Backbone interact. energy: -0.001
local terms energy: -162.387191
where:
bonds (distance) C4'-P energy: -23.037
bonds (distance) P-C4' energy: -30.816
flat angles C4'-P-C4' energy: -33.087
flat angles P-C4'-P energy: -23.650
tors. eta vs tors. theta energy: -51.797
Dist. restrs. and SS energy: 0.716 (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: 3
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -585.476936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.476936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.840667 (E_RNA)
where:
Base-Base interactions energy: -438.247
where: short stacking energy: -157.325
Base-Backbone interact. energy: 2.945
local terms energy: -150.538437
where:
bonds (distance) C4'-P energy: -22.838
bonds (distance) P-C4' energy: -26.160
flat angles C4'-P-C4' energy: -36.800
flat angles P-C4'-P energy: -25.058
tors. eta vs tors. theta energy: -39.683
Dist. restrs. and SS energy: 0.364 (S_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: 180
Temperature: 1.150000
Total energy: -575.452795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.452795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.501949 (E_RNA)
where:
Base-Base interactions energy: -417.774
where: short stacking energy: -155.322
Base-Backbone interact. energy: 4.597
local terms energy: -163.324305
where:
bonds (distance) C4'-P energy: -29.259
bonds (distance) P-C4' energy: -29.869
flat angles C4'-P-C4' energy: -35.314
flat angles P-C4'-P energy: -25.498
tors. eta vs tors. theta energy: -43.385
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -561.097863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.097863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.346296 (E_RNA)
where:
Base-Base interactions energy: -425.907
where: short stacking energy: -155.087
Base-Backbone interact. energy: 0.047
local terms energy: -135.485894
where:
bonds (distance) C4'-P energy: -28.203
bonds (distance) P-C4' energy: -25.867
flat angles C4'-P-C4' energy: -27.327
flat angles P-C4'-P energy: -16.460
tors. eta vs tors. theta energy: -37.628
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -551.298787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.298787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.476493 (E_RNA)
where:
Base-Base interactions energy: -413.128
where: short stacking energy: -150.888
Base-Backbone interact. energy: 4.580
local terms energy: -142.928663
where:
bonds (distance) C4'-P energy: -21.896
bonds (distance) P-C4' energy: -30.421
flat angles C4'-P-C4' energy: -30.090
flat angles P-C4'-P energy: -18.338
tors. eta vs tors. theta energy: -42.184
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -528.581040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.581040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.241128 (E_RNA)
where:
Base-Base interactions energy: -414.708
where: short stacking energy: -151.190
Base-Backbone interact. energy: -0.086
local terms energy: -114.447857
where:
bonds (distance) C4'-P energy: -18.884
bonds (distance) P-C4' energy: -21.881
flat angles C4'-P-C4' energy: -28.087
flat angles P-C4'-P energy: -5.317
tors. eta vs tors. theta energy: -40.279
Dist. restrs. and SS energy: 0.660 (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: 180
Temperature: 1.350000
Total energy: -542.616551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.616551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.360257 (E_RNA)
where:
Base-Base interactions energy: -406.020
where: short stacking energy: -152.718
Base-Backbone interact. energy: -0.033
local terms energy: -138.306876
where:
bonds (distance) C4'-P energy: -25.123
bonds (distance) P-C4' energy: -24.608
flat angles C4'-P-C4' energy: -23.613
flat angles P-C4'-P energy: -23.154
tors. eta vs tors. theta energy: -41.810
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -637.934433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.934433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.111764 (E_RNA)
where:
Base-Base interactions energy: -468.924
where: short stacking energy: -177.218
Base-Backbone interact. energy: -0.239
local terms energy: -168.948424
where:
bonds (distance) C4'-P energy: -29.209
bonds (distance) P-C4' energy: -26.090
flat angles C4'-P-C4' energy: -33.480
flat angles P-C4'-P energy: -28.550
tors. eta vs tors. theta energy: -51.620
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -620.925112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.925112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.171338 (E_RNA)
where:
Base-Base interactions energy: -453.383
where: short stacking energy: -180.415
Base-Backbone interact. energy: -0.007
local terms energy: -167.781693
where:
bonds (distance) C4'-P energy: -26.689
bonds (distance) P-C4' energy: -28.752
flat angles C4'-P-C4' energy: -32.417
flat angles P-C4'-P energy: -27.059
tors. eta vs tors. theta energy: -52.865
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -627.670865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.670865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.114532 (E_RNA)
where:
Base-Base interactions energy: -455.144
where: short stacking energy: -168.250
Base-Backbone interact. energy: -0.002
local terms energy: -172.969076
where:
bonds (distance) C4'-P energy: -30.168
bonds (distance) P-C4' energy: -31.183
flat angles C4'-P-C4' energy: -32.497
flat angles P-C4'-P energy: -26.221
tors. eta vs tors. theta energy: -52.900
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -615.422587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.422587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.670519 (E_RNA)
where:
Base-Base interactions energy: -441.306
where: short stacking energy: -166.764
Base-Backbone interact. energy: -0.460
local terms energy: -173.904622
where:
bonds (distance) C4'-P energy: -28.820
bonds (distance) P-C4' energy: -28.012
flat angles C4'-P-C4' energy: -35.308
flat angles P-C4'-P energy: -27.762
tors. eta vs tors. theta energy: -54.004
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -575.407371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.407371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.762520 (E_RNA)
where:
Base-Base interactions energy: -422.558
where: short stacking energy: -152.913
Base-Backbone interact. energy: 1.086
local terms energy: -154.290791
where:
bonds (distance) C4'-P energy: -25.322
bonds (distance) P-C4' energy: -24.139
flat angles C4'-P-C4' energy: -34.718
flat angles P-C4'-P energy: -25.930
tors. eta vs tors. theta energy: -44.182
Dist. restrs. and SS energy: 0.355 (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: 6
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -565.238266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.238266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.887162 (E_RNA)
where:
Base-Base interactions energy: -422.826
where: short stacking energy: -156.025
Base-Backbone interact. energy: 3.344
local terms energy: -146.405232
where:
bonds (distance) C4'-P energy: -28.118
bonds (distance) P-C4' energy: -25.590
flat angles C4'-P-C4' energy: -27.379
flat angles P-C4'-P energy: -23.473
tors. eta vs tors. theta energy: -41.845
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -552.913605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.913605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.707424 (E_RNA)
where:
Base-Base interactions energy: -400.883
where: short stacking energy: -142.797
Base-Backbone interact. energy: 0.471
local terms energy: -153.295849
where:
bonds (distance) C4'-P energy: -26.724
bonds (distance) P-C4' energy: -29.773
flat angles C4'-P-C4' energy: -29.370
flat angles P-C4'-P energy: -24.782
tors. eta vs tors. theta energy: -42.647
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -547.626368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.626368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.472738 (E_RNA)
where:
Base-Base interactions energy: -406.240
where: short stacking energy: -148.873
Base-Backbone interact. energy: -0.510
local terms energy: -141.723238
where:
bonds (distance) C4'-P energy: -20.992
bonds (distance) P-C4' energy: -24.838
flat angles C4'-P-C4' energy: -31.845
flat angles P-C4'-P energy: -25.322
tors. eta vs tors. theta energy: -38.726
Dist. restrs. and SS energy: 0.846 (S_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: 181
Temperature: 1.300000
Total energy: -530.288902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.288902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.798193 (E_RNA)
where:
Base-Base interactions energy: -395.462
where: short stacking energy: -143.851
Base-Backbone interact. energy: 2.707
local terms energy: -139.872915
where:
bonds (distance) C4'-P energy: -17.585
bonds (distance) P-C4' energy: -29.744
flat angles C4'-P-C4' energy: -29.085
flat angles P-C4'-P energy: -20.438
tors. eta vs tors. theta energy: -43.020
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -547.131423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.131423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.826060 (E_RNA)
where:
Base-Base interactions energy: -407.695
where: short stacking energy: -154.693
Base-Backbone interact. energy: 2.416
local terms energy: -143.546759
where:
bonds (distance) C4'-P energy: -27.716
bonds (distance) P-C4' energy: -22.475
flat angles C4'-P-C4' energy: -28.479
flat angles P-C4'-P energy: -22.340
tors. eta vs tors. theta energy: -42.537
Dist. restrs. and SS energy: 1.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -640.338725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.338725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.508995 (E_RNA)
where:
Base-Base interactions energy: -461.704
where: short stacking energy: -176.908
Base-Backbone interact. energy: -0.025
local terms energy: -178.780448
where:
bonds (distance) C4'-P energy: -28.622
bonds (distance) P-C4' energy: -37.791
flat angles C4'-P-C4' energy: -35.503
flat angles P-C4'-P energy: -24.819
tors. eta vs tors. theta energy: -52.046
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -623.769055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.769055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.177866 (E_RNA)
where:
Base-Base interactions energy: -459.631
where: short stacking energy: -176.366
Base-Backbone interact. energy: -0.122
local terms energy: -164.425191
where:
bonds (distance) C4'-P energy: -23.820
bonds (distance) P-C4' energy: -28.612
flat angles C4'-P-C4' energy: -31.186
flat angles P-C4'-P energy: -28.109
tors. eta vs tors. theta energy: -52.699
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -624.075061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.075061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.422253 (E_RNA)
where:
Base-Base interactions energy: -461.098
where: short stacking energy: -177.015
Base-Backbone interact. energy: -0.044
local terms energy: -163.280022
where:
bonds (distance) C4'-P energy: -27.826
bonds (distance) P-C4' energy: -26.042
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -26.026
tors. eta vs tors. theta energy: -51.947
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -626.860164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.860164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.357100 (E_RNA)
where:
Base-Base interactions energy: -462.904
where: short stacking energy: -174.916
Base-Backbone interact. energy: -0.450
local terms energy: -164.003744
where:
bonds (distance) C4'-P energy: -28.612
bonds (distance) P-C4' energy: -25.296
flat angles C4'-P-C4' energy: -33.407
flat angles P-C4'-P energy: -23.545
tors. eta vs tors. theta energy: -53.144
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -572.873928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.873928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.355460 (E_RNA)
where:
Base-Base interactions energy: -429.420
where: short stacking energy: -161.926
Base-Backbone interact. energy: 1.102
local terms energy: -145.036873
where:
bonds (distance) C4'-P energy: -26.555
bonds (distance) P-C4' energy: -24.167
flat angles C4'-P-C4' energy: -28.917
flat angles P-C4'-P energy: -22.678
tors. eta vs tors. theta energy: -42.720
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -574.837329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.837329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.349633 (E_RNA)
where:
Base-Base interactions energy: -425.382
where: short stacking energy: -153.287
Base-Backbone interact. energy: 0.130
local terms energy: -150.097744
where:
bonds (distance) C4'-P energy: -26.796
bonds (distance) P-C4' energy: -28.389
flat angles C4'-P-C4' energy: -28.111
flat angles P-C4'-P energy: -22.122
tors. eta vs tors. theta energy: -44.680
Dist. restrs. and SS energy: 0.512 (S_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: 182
Temperature: 1.200000
Total energy: -554.149782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.149782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.025292 (E_RNA)
where:
Base-Base interactions energy: -407.376
where: short stacking energy: -155.063
Base-Backbone interact. energy: -1.849
local terms energy: -146.800254
where:
bonds (distance) C4'-P energy: -21.575
bonds (distance) P-C4' energy: -26.090
flat angles C4'-P-C4' energy: -35.062
flat angles P-C4'-P energy: -21.894
tors. eta vs tors. theta energy: -42.179
Dist. restrs. and SS energy: 1.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -561.830714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.830714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.257927 (E_RNA)
where:
Base-Base interactions energy: -423.948
where: short stacking energy: -159.814
Base-Backbone interact. energy: 0.294
local terms energy: -138.604338
where:
bonds (distance) C4'-P energy: -22.342
bonds (distance) P-C4' energy: -27.560
flat angles C4'-P-C4' energy: -25.973
flat angles P-C4'-P energy: -21.754
tors. eta vs tors. theta energy: -40.975
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -548.388650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.388650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.839067 (E_RNA)
where:
Base-Base interactions energy: -415.057
where: short stacking energy: -154.968
Base-Backbone interact. energy: -0.180
local terms energy: -133.602740
where:
bonds (distance) C4'-P energy: -24.406
bonds (distance) P-C4' energy: -16.388
flat angles C4'-P-C4' energy: -27.982
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -42.149
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -521.019652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.019652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.091366 (E_RNA)
where:
Base-Base interactions energy: -394.925
where: short stacking energy: -141.840
Base-Backbone interact. energy: 4.066
local terms energy: -131.231691
where:
bonds (distance) C4'-P energy: -12.089
bonds (distance) P-C4' energy: -31.358
flat angles C4'-P-C4' energy: -27.608
flat angles P-C4'-P energy: -17.957
tors. eta vs tors. theta energy: -42.220
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -638.578407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.578407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.694403 (E_RNA)
where:
Base-Base interactions energy: -468.122
where: short stacking energy: -176.895
Base-Backbone interact. energy: -0.002
local terms energy: -170.571146
where:
bonds (distance) C4'-P energy: -25.075
bonds (distance) P-C4' energy: -30.422
flat angles C4'-P-C4' energy: -36.889
flat angles P-C4'-P energy: -26.324
tors. eta vs tors. theta energy: -51.862
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -624.936421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.936421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.007805 (E_RNA)
where:
Base-Base interactions energy: -455.608
where: short stacking energy: -168.718
Base-Backbone interact. energy: -0.320
local terms energy: -169.079106
where:
bonds (distance) C4'-P energy: -27.682
bonds (distance) P-C4' energy: -32.598
flat angles C4'-P-C4' energy: -33.438
flat angles P-C4'-P energy: -24.199
tors. eta vs tors. theta energy: -51.161
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -629.997002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.997002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.195422 (E_RNA)
where:
Base-Base interactions energy: -459.899
where: short stacking energy: -174.562
Base-Backbone interact. energy: -0.001
local terms energy: -170.295985
where:
bonds (distance) C4'-P energy: -20.526
bonds (distance) P-C4' energy: -34.081
flat angles C4'-P-C4' energy: -34.572
flat angles P-C4'-P energy: -29.156
tors. eta vs tors. theta energy: -51.961
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -627.834642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.834642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.128245 (E_RNA)
where:
Base-Base interactions energy: -452.909
where: short stacking energy: -175.376
Base-Backbone interact. energy: -0.001
local terms energy: -175.218725
where:
bonds (distance) C4'-P energy: -27.346
bonds (distance) P-C4' energy: -30.774
flat angles C4'-P-C4' energy: -36.705
flat angles P-C4'-P energy: -26.188
tors. eta vs tors. theta energy: -54.206
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -573.619063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.619063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.996064 (E_RNA)
where:
Base-Base interactions energy: -426.292
where: short stacking energy: -148.521
Base-Backbone interact. energy: 4.047
local terms energy: -151.750740
where:
bonds (distance) C4'-P energy: -20.219
bonds (distance) P-C4' energy: -27.607
flat angles C4'-P-C4' energy: -32.640
flat angles P-C4'-P energy: -29.057
tors. eta vs tors. theta energy: -42.228
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -569.790730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.790730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.035115 (E_RNA)
where:
Base-Base interactions energy: -426.119
where: short stacking energy: -156.312
Base-Backbone interact. energy: -1.260
local terms energy: -142.656100
where:
bonds (distance) C4'-P energy: -20.317
bonds (distance) P-C4' energy: -26.557
flat angles C4'-P-C4' energy: -28.141
flat angles P-C4'-P energy: -26.680
tors. eta vs tors. theta energy: -40.962
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -555.117742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.117742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.539065 (E_RNA)
where:
Base-Base interactions energy: -428.997
where: short stacking energy: -158.832
Base-Backbone interact. energy: 5.022
local terms energy: -131.563434
where:
bonds (distance) C4'-P energy: -19.250
bonds (distance) P-C4' energy: -27.218
flat angles C4'-P-C4' energy: -25.662
flat angles P-C4'-P energy: -20.186
tors. eta vs tors. theta energy: -39.248
Dist. restrs. and SS energy: 0.421 (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: 183
Temperature: 1.250000
Total energy: -548.520258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.520258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.168688 (E_RNA)
where:
Base-Base interactions energy: -406.495
where: short stacking energy: -146.189
Base-Backbone interact. energy: 1.211
local terms energy: -143.884455
where:
bonds (distance) C4'-P energy: -24.923
bonds (distance) P-C4' energy: -27.000
flat angles C4'-P-C4' energy: -29.912
flat angles P-C4'-P energy: -19.269
tors. eta vs tors. theta energy: -42.780
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -525.670275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.670275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.886783 (E_RNA)
where:
Base-Base interactions energy: -398.675
where: short stacking energy: -147.140
Base-Backbone interact. energy: -0.889
local terms energy: -129.322885
where:
bonds (distance) C4'-P energy: -13.343
bonds (distance) P-C4' energy: -30.617
flat angles C4'-P-C4' energy: -26.183
flat angles P-C4'-P energy: -20.818
tors. eta vs tors. theta energy: -38.362
Dist. restrs. and SS energy: 3.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -526.964234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.964234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.075093 (E_RNA)
where:
Base-Base interactions energy: -395.807
where: short stacking energy: -142.470
Base-Backbone interact. energy: -0.461
local terms energy: -131.806640
where:
bonds (distance) C4'-P energy: -17.799
bonds (distance) P-C4' energy: -20.463
flat angles C4'-P-C4' energy: -30.220
flat angles P-C4'-P energy: -21.055
tors. eta vs tors. theta energy: -42.269
Dist. restrs. and SS energy: 1.111 (S_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: 184
Temperature: 0.900000
Total energy: -632.039313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.039313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.166010 (E_RNA)
where:
Base-Base interactions energy: -459.643
where: short stacking energy: -176.525
Base-Backbone interact. energy: -0.296
local terms energy: -172.227639
where:
bonds (distance) C4'-P energy: -30.357
bonds (distance) P-C4' energy: -30.283
flat angles C4'-P-C4' energy: -31.215
flat angles P-C4'-P energy: -26.477
tors. eta vs tors. theta energy: -53.896
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -631.867556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.867556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.271921 (E_RNA)
where:
Base-Base interactions energy: -450.768
where: short stacking energy: -175.399
Base-Backbone interact. energy: -0.279
local terms energy: -181.225110
where:
bonds (distance) C4'-P energy: -30.588
bonds (distance) P-C4' energy: -35.228
flat angles C4'-P-C4' energy: -35.513
flat angles P-C4'-P energy: -26.309
tors. eta vs tors. theta energy: -53.587
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -626.707783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.707783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.852900 (E_RNA)
where:
Base-Base interactions energy: -452.648
where: short stacking energy: -173.956
Base-Backbone interact. energy: -0.001
local terms energy: -174.204415
where:
bonds (distance) C4'-P energy: -25.224
bonds (distance) P-C4' energy: -34.398
flat angles C4'-P-C4' energy: -34.725
flat angles P-C4'-P energy: -28.048
tors. eta vs tors. theta energy: -51.809
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -621.420911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.420911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.878823 (E_RNA)
where:
Base-Base interactions energy: -457.883
where: short stacking energy: -176.733
Base-Backbone interact. energy: -0.002
local terms energy: -163.993738
where:
bonds (distance) C4'-P energy: -29.764
bonds (distance) P-C4' energy: -27.041
flat angles C4'-P-C4' energy: -33.394
flat angles P-C4'-P energy: -22.543
tors. eta vs tors. theta energy: -51.252
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -579.312370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.312370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.089152 (E_RNA)
where:
Base-Base interactions energy: -424.583
where: short stacking energy: -155.101
Base-Backbone interact. energy: 0.310
local terms energy: -155.816903
where:
bonds (distance) C4'-P energy: -24.546
bonds (distance) P-C4' energy: -33.403
flat angles C4'-P-C4' energy: -34.701
flat angles P-C4'-P energy: -20.457
tors. eta vs tors. theta energy: -42.710
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -566.027442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.027442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.332309 (E_RNA)
where:
Base-Base interactions energy: -419.230
where: short stacking energy: -149.772
Base-Backbone interact. energy: 0.530
local terms energy: -147.632642
where:
bonds (distance) C4'-P energy: -20.469
bonds (distance) P-C4' energy: -32.328
flat angles C4'-P-C4' energy: -29.180
flat angles P-C4'-P energy: -24.966
tors. eta vs tors. theta energy: -40.689
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -562.370618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.370618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.760115 (E_RNA)
where:
Base-Base interactions energy: -416.892
where: short stacking energy: -155.900
Base-Backbone interact. energy: -0.918
local terms energy: -144.950367
where:
bonds (distance) C4'-P energy: -31.993
bonds (distance) P-C4' energy: -21.610
flat angles C4'-P-C4' energy: -31.076
flat angles P-C4'-P energy: -19.764
tors. eta vs tors. theta energy: -40.507
Dist. restrs. and SS energy: 0.389 (S_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: 184
Temperature: 1.250000
Total energy: -558.688132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.688132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.984305 (E_RNA)
where:
Base-Base interactions energy: -410.199
where: short stacking energy: -152.411
Base-Backbone interact. energy: 1.216
local terms energy: -150.001312
where:
bonds (distance) C4'-P energy: -24.502
bonds (distance) P-C4' energy: -28.873
flat angles C4'-P-C4' energy: -33.923
flat angles P-C4'-P energy: -17.365
tors. eta vs tors. theta energy: -45.339
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -533.345641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.345641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.021889 (E_RNA)
where:
Base-Base interactions energy: -386.879
where: short stacking energy: -141.388
Base-Backbone interact. energy: 1.437
local terms energy: -151.579271
where:
bonds (distance) C4'-P energy: -30.464
bonds (distance) P-C4' energy: -29.467
flat angles C4'-P-C4' energy: -32.329
flat angles P-C4'-P energy: -19.136
tors. eta vs tors. theta energy: -40.184
Dist. restrs. and SS energy: 3.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -517.026041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.026041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.641440 (E_RNA)
where:
Base-Base interactions energy: -383.558
where: short stacking energy: -143.907
Base-Backbone interact. energy: -1.048
local terms energy: -135.035384
where:
bonds (distance) C4'-P energy: -15.856
bonds (distance) P-C4' energy: -26.887
flat angles C4'-P-C4' energy: -30.809
flat angles P-C4'-P energy: -17.765
tors. eta vs tors. theta energy: -43.718
Dist. restrs. and SS energy: 2.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -637.070859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.070859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.461231 (E_RNA)
where:
Base-Base interactions energy: -464.303
where: short stacking energy: -176.588
Base-Backbone interact. energy: -0.239
local terms energy: -172.919547
where:
bonds (distance) C4'-P energy: -30.894
bonds (distance) P-C4' energy: -33.177
flat angles C4'-P-C4' energy: -31.538
flat angles P-C4'-P energy: -26.399
tors. eta vs tors. theta energy: -50.912
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -624.839178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.839178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.260466 (E_RNA)
where:
Base-Base interactions energy: -459.185
where: short stacking energy: -173.990
Base-Backbone interact. energy: -0.042
local terms energy: -166.033354
where:
bonds (distance) C4'-P energy: -30.017
bonds (distance) P-C4' energy: -28.500
flat angles C4'-P-C4' energy: -31.177
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -53.370
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -628.922582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.922582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.169059 (E_RNA)
where:
Base-Base interactions energy: -458.835
where: short stacking energy: -172.896
Base-Backbone interact. energy: -0.003
local terms energy: -170.331221
where:
bonds (distance) C4'-P energy: -34.400
bonds (distance) P-C4' energy: -27.306
flat angles C4'-P-C4' energy: -31.578
flat angles P-C4'-P energy: -25.141
tors. eta vs tors. theta energy: -51.907
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -583.978586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.978586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.620306 (E_RNA)
where:
Base-Base interactions energy: -433.492
where: short stacking energy: -153.723
Base-Backbone interact. energy: 0.574
local terms energy: -151.702473
where:
bonds (distance) C4'-P energy: -29.516
bonds (distance) P-C4' energy: -26.748
flat angles C4'-P-C4' energy: -27.322
flat angles P-C4'-P energy: -27.824
tors. eta vs tors. theta energy: -40.293
Dist. restrs. and SS energy: 0.642 (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: 8
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -614.329985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.329985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.859033 (E_RNA)
where:
Base-Base interactions energy: -444.893
where: short stacking energy: -172.621
Base-Backbone interact. energy: -0.587
local terms energy: -169.378532
where:
bonds (distance) C4'-P energy: -24.577
bonds (distance) P-C4' energy: -31.609
flat angles C4'-P-C4' energy: -36.059
flat angles P-C4'-P energy: -25.285
tors. eta vs tors. theta energy: -51.848
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -565.488670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.488670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.693018 (E_RNA)
where:
Base-Base interactions energy: -420.769
where: short stacking energy: -156.581
Base-Backbone interact. energy: 0.687
local terms energy: -145.610709
where:
bonds (distance) C4'-P energy: -29.830
bonds (distance) P-C4' energy: -27.017
flat angles C4'-P-C4' energy: -31.107
flat angles P-C4'-P energy: -16.267
tors. eta vs tors. theta energy: -41.390
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -553.905049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.905049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.755960 (E_RNA)
where:
Base-Base interactions energy: -415.621
where: short stacking energy: -154.132
Base-Backbone interact. energy: 1.171
local terms energy: -140.306449
where:
bonds (distance) C4'-P energy: -23.078
bonds (distance) P-C4' energy: -29.720
flat angles C4'-P-C4' energy: -32.114
flat angles P-C4'-P energy: -19.042
tors. eta vs tors. theta energy: -36.352
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -533.548945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.548945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.869309 (E_RNA)
where:
Base-Base interactions energy: -408.624
where: short stacking energy: -147.879
Base-Backbone interact. energy: 2.898
local terms energy: -128.144265
where:
bonds (distance) C4'-P energy: -15.779
bonds (distance) P-C4' energy: -21.243
flat angles C4'-P-C4' energy: -28.962
flat angles P-C4'-P energy: -18.146
tors. eta vs tors. theta energy: -44.015
Dist. restrs. and SS energy: 0.320 (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: 185
Temperature: 1.300000
Total energy: -543.895439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.895439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.164444 (E_RNA)
where:
Base-Base interactions energy: -401.250
where: short stacking energy: -154.869
Base-Backbone interact. energy: 7.117
local terms energy: -151.031516
where:
bonds (distance) C4'-P energy: -31.358
bonds (distance) P-C4' energy: -29.506
flat angles C4'-P-C4' energy: -29.204
flat angles P-C4'-P energy: -18.402
tors. eta vs tors. theta energy: -42.561
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -524.477435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.477435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.084857 (E_RNA)
where:
Base-Base interactions energy: -395.094
where: short stacking energy: -141.424
Base-Backbone interact. energy: -0.543
local terms energy: -131.447766
where:
bonds (distance) C4'-P energy: -17.296
bonds (distance) P-C4' energy: -19.672
flat angles C4'-P-C4' energy: -28.551
flat angles P-C4'-P energy: -25.105
tors. eta vs tors. theta energy: -40.825
Dist. restrs. and SS energy: 2.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -633.626661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.626661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.784675 (E_RNA)
where:
Base-Base interactions energy: -460.651
where: short stacking energy: -178.498
Base-Backbone interact. energy: -0.004
local terms energy: -173.129785
where:
bonds (distance) C4'-P energy: -30.535
bonds (distance) P-C4' energy: -35.854
flat angles C4'-P-C4' energy: -29.884
flat angles P-C4'-P energy: -26.694
tors. eta vs tors. theta energy: -50.163
Dist. restrs. and SS energy: 0.158 (S_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: -632.309230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.309230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.402539 (E_RNA)
where:
Base-Base interactions energy: -465.776
where: short stacking energy: -176.009
Base-Backbone interact. energy: -0.002
local terms energy: -166.625146
where:
bonds (distance) C4'-P energy: -30.560
bonds (distance) P-C4' energy: -31.976
flat angles C4'-P-C4' energy: -27.833
flat angles P-C4'-P energy: -24.674
tors. eta vs tors. theta energy: -51.583
Dist. restrs. and SS energy: 0.093 (S_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: 186
Temperature: 1.000000
Total energy: -581.063676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.063676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.952124 (E_RNA)
where:
Base-Base interactions energy: -427.950
where: short stacking energy: -157.770
Base-Backbone interact. energy: 2.268
local terms energy: -156.270804
where:
bonds (distance) C4'-P energy: -25.652
bonds (distance) P-C4' energy: -30.248
flat angles C4'-P-C4' energy: -31.260
flat angles P-C4'-P energy: -26.562
tors. eta vs tors. theta energy: -42.548
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -617.380330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.380330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.830329 (E_RNA)
where:
Base-Base interactions energy: -446.298
where: short stacking energy: -166.269
Base-Backbone interact. energy: -0.001
local terms energy: -171.531636
where:
bonds (distance) C4'-P energy: -31.615
bonds (distance) P-C4' energy: -26.508
flat angles C4'-P-C4' energy: -33.931
flat angles P-C4'-P energy: -26.760
tors. eta vs tors. theta energy: -52.718
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -609.275445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.275445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.185135 (E_RNA)
where:
Base-Base interactions energy: -447.775
where: short stacking energy: -166.799
Base-Backbone interact. energy: -0.003
local terms energy: -162.406679
where:
bonds (distance) C4'-P energy: -25.192
bonds (distance) P-C4' energy: -30.529
flat angles C4'-P-C4' energy: -30.458
flat angles P-C4'-P energy: -22.093
tors. eta vs tors. theta energy: -54.135
Dist. restrs. and SS energy: 0.910 (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: 7
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -582.039847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.039847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.944738 (E_RNA)
where:
Base-Base interactions energy: -424.824
where: short stacking energy: -156.449
Base-Backbone interact. energy: 0.542
local terms energy: -158.661991
where:
bonds (distance) C4'-P energy: -28.902
bonds (distance) P-C4' energy: -28.632
flat angles C4'-P-C4' energy: -31.084
flat angles P-C4'-P energy: -27.114
tors. eta vs tors. theta energy: -42.930
Dist. restrs. and SS energy: 0.905 (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: 186
Temperature: 1.200000
Total energy: -558.779810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.779810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.289401 (E_RNA)
where:
Base-Base interactions energy: -417.792
where: short stacking energy: -154.408
Base-Backbone interact. energy: -1.384
local terms energy: -140.113596
where:
bonds (distance) C4'-P energy: -23.128
bonds (distance) P-C4' energy: -20.931
flat angles C4'-P-C4' energy: -32.072
flat angles P-C4'-P energy: -22.656
tors. eta vs tors. theta energy: -41.326
Dist. restrs. and SS energy: 0.510 (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: 9
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -527.876616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.876616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.672541 (E_RNA)
where:
Base-Base interactions energy: -398.637
where: short stacking energy: -149.828
Base-Backbone interact. energy: 0.551
local terms energy: -130.586003
where:
bonds (distance) C4'-P energy: -22.773
bonds (distance) P-C4' energy: -24.631
flat angles C4'-P-C4' energy: -22.978
flat angles P-C4'-P energy: -20.870
tors. eta vs tors. theta energy: -39.334
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -530.589566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.589566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.202783 (E_RNA)
where:
Base-Base interactions energy: -414.337
where: short stacking energy: -148.994
Base-Backbone interact. energy: 2.884
local terms energy: -119.749273
where:
bonds (distance) C4'-P energy: -7.813
bonds (distance) P-C4' energy: -24.686
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -19.529
tors. eta vs tors. theta energy: -37.584
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -525.146563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.146563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.423576 (E_RNA)
where:
Base-Base interactions energy: -396.763
where: short stacking energy: -142.971
Base-Backbone interact. energy: -0.319
local terms energy: -129.341546
where:
bonds (distance) C4'-P energy: -24.763
bonds (distance) P-C4' energy: -25.801
flat angles C4'-P-C4' energy: -24.913
flat angles P-C4'-P energy: -13.018
tors. eta vs tors. theta energy: -40.847
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -643.484312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.484312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.748140 (E_RNA)
where:
Base-Base interactions energy: -469.463
where: short stacking energy: -180.748
Base-Backbone interact. energy: -0.041
local terms energy: -174.244311
where:
bonds (distance) C4'-P energy: -29.534
bonds (distance) P-C4' energy: -33.869
flat angles C4'-P-C4' energy: -35.121
flat angles P-C4'-P energy: -22.941
tors. eta vs tors. theta energy: -52.780
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -618.066679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.066679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.522464 (E_RNA)
where:
Base-Base interactions energy: -454.524
where: short stacking energy: -172.471
Base-Backbone interact. energy: -0.002
local terms energy: -163.996547
where:
bonds (distance) C4'-P energy: -27.566
bonds (distance) P-C4' energy: -33.065
flat angles C4'-P-C4' energy: -30.872
flat angles P-C4'-P energy: -20.787
tors. eta vs tors. theta energy: -51.706
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -596.122262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.122262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.221953 (E_RNA)
where:
Base-Base interactions energy: -441.938
where: short stacking energy: -157.258
Base-Backbone interact. energy: 1.845
local terms energy: -156.129072
where:
bonds (distance) C4'-P energy: -27.254
bonds (distance) P-C4' energy: -28.236
flat angles C4'-P-C4' energy: -33.756
flat angles P-C4'-P energy: -24.433
tors. eta vs tors. theta energy: -42.450
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -629.325961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.325961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.577714 (E_RNA)
where:
Base-Base interactions energy: -457.896
where: short stacking energy: -169.436
Base-Backbone interact. energy: -0.009
local terms energy: -171.672583
where:
bonds (distance) C4'-P energy: -28.394
bonds (distance) P-C4' energy: -29.709
flat angles C4'-P-C4' energy: -35.022
flat angles P-C4'-P energy: -26.217
tors. eta vs tors. theta energy: -52.330
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -610.318376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.318376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.516553 (E_RNA)
where:
Base-Base interactions energy: -439.873
where: short stacking energy: -166.776
Base-Backbone interact. energy: -0.000
local terms energy: -170.643561
where:
bonds (distance) C4'-P energy: -29.528
bonds (distance) P-C4' energy: -29.113
flat angles C4'-P-C4' energy: -32.310
flat angles P-C4'-P energy: -26.914
tors. eta vs tors. theta energy: -52.779
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -578.921880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.921880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.074631 (E_RNA)
where:
Base-Base interactions energy: -434.193
where: short stacking energy: -166.401
Base-Backbone interact. energy: 3.318
local terms energy: -148.198862
where:
bonds (distance) C4'-P energy: -28.198
bonds (distance) P-C4' energy: -24.927
flat angles C4'-P-C4' energy: -29.594
flat angles P-C4'-P energy: -25.298
tors. eta vs tors. theta energy: -40.182
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -561.684606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.684606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.203968 (E_RNA)
where:
Base-Base interactions energy: -407.928
where: short stacking energy: -146.752
Base-Backbone interact. energy: -0.859
local terms energy: -153.416997
where:
bonds (distance) C4'-P energy: -25.867
bonds (distance) P-C4' energy: -25.987
flat angles C4'-P-C4' energy: -34.109
flat angles P-C4'-P energy: -24.882
tors. eta vs tors. theta energy: -42.571
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -534.952743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.952743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.915952 (E_RNA)
where:
Base-Base interactions energy: -392.033
where: short stacking energy: -136.168
Base-Backbone interact. energy: -0.691
local terms energy: -143.192175
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -30.642
flat angles C4'-P-C4' energy: -28.994
flat angles P-C4'-P energy: -17.098
tors. eta vs tors. theta energy: -40.339
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -525.593656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.593656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.582256 (E_RNA)
where:
Base-Base interactions energy: -388.572
where: short stacking energy: -146.450
Base-Backbone interact. energy: -0.043
local terms energy: -140.966843
where:
bonds (distance) C4'-P energy: -23.189
bonds (distance) P-C4' energy: -25.542
flat angles C4'-P-C4' energy: -25.615
flat angles P-C4'-P energy: -26.346
tors. eta vs tors. theta energy: -40.276
Dist. restrs. and SS energy: 3.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -534.045556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.045556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.806469 (E_RNA)
where:
Base-Base interactions energy: -399.527
where: short stacking energy: -148.050
Base-Backbone interact. energy: 2.691
local terms energy: -137.970695
where:
bonds (distance) C4'-P energy: -16.750
bonds (distance) P-C4' energy: -23.798
flat angles C4'-P-C4' energy: -33.471
flat angles P-C4'-P energy: -23.078
tors. eta vs tors. theta energy: -40.874
Dist. restrs. and SS energy: 0.761 (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: 5
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -623.695816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.695816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.009955 (E_RNA)
where:
Base-Base interactions energy: -466.858
where: short stacking energy: -178.283
Base-Backbone interact. energy: -0.001
local terms energy: -157.150756
where:
bonds (distance) C4'-P energy: -26.546
bonds (distance) P-C4' energy: -24.752
flat angles C4'-P-C4' energy: -33.933
flat angles P-C4'-P energy: -22.044
tors. eta vs tors. theta energy: -49.877
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -629.619926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.619926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.122448 (E_RNA)
where:
Base-Base interactions energy: -456.624
where: short stacking energy: -172.838
Base-Backbone interact. energy: -0.002
local terms energy: -173.932434
where:
bonds (distance) C4'-P energy: -30.539
bonds (distance) P-C4' energy: -30.298
flat angles C4'-P-C4' energy: -32.992
flat angles P-C4'-P energy: -27.569
tors. eta vs tors. theta energy: -52.534
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -623.659056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.659056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.870520 (E_RNA)
where:
Base-Base interactions energy: -453.716
where: short stacking energy: -169.106
Base-Backbone interact. energy: -0.001
local terms energy: -170.154257
where:
bonds (distance) C4'-P energy: -24.977
bonds (distance) P-C4' energy: -33.302
flat angles C4'-P-C4' energy: -34.480
flat angles P-C4'-P energy: -26.436
tors. eta vs tors. theta energy: -50.959
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -588.921449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.921449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.337564 (E_RNA)
where:
Base-Base interactions energy: -440.227
where: short stacking energy: -161.899
Base-Backbone interact. energy: 4.776
local terms energy: -153.886797
where:
bonds (distance) C4'-P energy: -28.461
bonds (distance) P-C4' energy: -27.162
flat angles C4'-P-C4' energy: -30.091
flat angles P-C4'-P energy: -23.381
tors. eta vs tors. theta energy: -44.793
Dist. restrs. and SS energy: 0.416 (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: 2
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -610.758811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.758811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.150672 (E_RNA)
where:
Base-Base interactions energy: -445.594
where: short stacking energy: -172.037
Base-Backbone interact. energy: -0.001
local terms energy: -165.556060
where:
bonds (distance) C4'-P energy: -28.351
bonds (distance) P-C4' energy: -26.807
flat angles C4'-P-C4' energy: -30.470
flat angles P-C4'-P energy: -28.023
tors. eta vs tors. theta energy: -51.905
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -581.114702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.114702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.796680 (E_RNA)
where:
Base-Base interactions energy: -427.527
where: short stacking energy: -158.939
Base-Backbone interact. energy: 1.645
local terms energy: -155.914495
where:
bonds (distance) C4'-P energy: -24.864
bonds (distance) P-C4' energy: -29.696
flat angles C4'-P-C4' energy: -31.240
flat angles P-C4'-P energy: -26.281
tors. eta vs tors. theta energy: -43.833
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -553.488291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.488291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.407897 (E_RNA)
where:
Base-Base interactions energy: -419.592
where: short stacking energy: -156.939
Base-Backbone interact. energy: -1.268
local terms energy: -133.548366
where:
bonds (distance) C4'-P energy: -12.149
bonds (distance) P-C4' energy: -21.063
flat angles C4'-P-C4' energy: -33.568
flat angles P-C4'-P energy: -24.820
tors. eta vs tors. theta energy: -41.948
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -531.875039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.875039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.404791 (E_RNA)
where:
Base-Base interactions energy: -395.976
where: short stacking energy: -149.256
Base-Backbone interact. energy: -0.153
local terms energy: -139.275474
where:
bonds (distance) C4'-P energy: -21.251
bonds (distance) P-C4' energy: -24.685
flat angles C4'-P-C4' energy: -27.290
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -42.541
Dist. restrs. and SS energy: 3.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -539.192193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.192193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.373036 (E_RNA)
where:
Base-Base interactions energy: -391.425
where: short stacking energy: -139.794
Base-Backbone interact. energy: -1.386
local terms energy: -147.562106
where:
bonds (distance) C4'-P energy: -23.395
bonds (distance) P-C4' energy: -26.431
flat angles C4'-P-C4' energy: -32.238
flat angles P-C4'-P energy: -23.248
tors. eta vs tors. theta energy: -42.250
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -505.078967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.078967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.146313 (E_RNA)
where:
Base-Base interactions energy: -389.529
where: short stacking energy: -147.761
Base-Backbone interact. energy: 1.217
local terms energy: -118.834051
where:
bonds (distance) C4'-P energy: -14.205
bonds (distance) P-C4' energy: -22.206
flat angles C4'-P-C4' energy: -26.305
flat angles P-C4'-P energy: -15.789
tors. eta vs tors. theta energy: -40.330
Dist. restrs. and SS energy: 2.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -628.719279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.719279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.097173 (E_RNA)
where:
Base-Base interactions energy: -465.102
where: short stacking energy: -173.764
Base-Backbone interact. energy: -0.000
local terms energy: -163.994522
where:
bonds (distance) C4'-P energy: -19.616
bonds (distance) P-C4' energy: -27.848
flat angles C4'-P-C4' energy: -34.185
flat angles P-C4'-P energy: -29.489
tors. eta vs tors. theta energy: -52.856
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -640.358348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.358348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.486042 (E_RNA)
where:
Base-Base interactions energy: -469.820
where: short stacking energy: -177.525
Base-Backbone interact. energy: -0.006
local terms energy: -170.659578
where:
bonds (distance) C4'-P energy: -31.827
bonds (distance) P-C4' energy: -30.719
flat angles C4'-P-C4' energy: -33.134
flat angles P-C4'-P energy: -22.871
tors. eta vs tors. theta energy: -52.109
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -620.282837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.282837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.523382 (E_RNA)
where:
Base-Base interactions energy: -461.527
where: short stacking energy: -177.324
Base-Backbone interact. energy: -0.003
local terms energy: -158.993147
where:
bonds (distance) C4'-P energy: -27.497
bonds (distance) P-C4' energy: -24.491
flat angles C4'-P-C4' energy: -34.107
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -51.624
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -615.787088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.787088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.137261 (E_RNA)
where:
Base-Base interactions energy: -450.939
where: short stacking energy: -179.901
Base-Backbone interact. energy: -0.590
local terms energy: -164.607803
where:
bonds (distance) C4'-P energy: -29.640
bonds (distance) P-C4' energy: -31.832
flat angles C4'-P-C4' energy: -30.941
flat angles P-C4'-P energy: -21.395
tors. eta vs tors. theta energy: -50.800
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -579.897079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.897079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.056180 (E_RNA)
where:
Base-Base interactions energy: -426.029
where: short stacking energy: -147.599
Base-Backbone interact. energy: 0.003
local terms energy: -154.029717
where:
bonds (distance) C4'-P energy: -23.885
bonds (distance) P-C4' energy: -30.277
flat angles C4'-P-C4' energy: -32.331
flat angles P-C4'-P energy: -23.856
tors. eta vs tors. theta energy: -43.681
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -567.903985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.903985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.464459 (E_RNA)
where:
Base-Base interactions energy: -423.143
where: short stacking energy: -154.954
Base-Backbone interact. energy: 0.810
local terms energy: -146.130993
where:
bonds (distance) C4'-P energy: -23.346
bonds (distance) P-C4' energy: -31.283
flat angles C4'-P-C4' energy: -30.296
flat angles P-C4'-P energy: -18.797
tors. eta vs tors. theta energy: -42.409
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -564.355144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.355144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.868709 (E_RNA)
where:
Base-Base interactions energy: -427.090
where: short stacking energy: -158.325
Base-Backbone interact. energy: 0.262
local terms energy: -138.040721
where:
bonds (distance) C4'-P energy: -25.941
bonds (distance) P-C4' energy: -26.492
flat angles C4'-P-C4' energy: -27.726
flat angles P-C4'-P energy: -18.927
tors. eta vs tors. theta energy: -38.955
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -547.058793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.058793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.582016 (E_RNA)
where:
Base-Base interactions energy: -407.231
where: short stacking energy: -144.423
Base-Backbone interact. energy: 8.098
local terms energy: -148.449070
where:
bonds (distance) C4'-P energy: -20.314
bonds (distance) P-C4' energy: -28.703
flat angles C4'-P-C4' energy: -31.257
flat angles P-C4'-P energy: -26.083
tors. eta vs tors. theta energy: -42.092
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -519.247537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.247537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.179887 (E_RNA)
where:
Base-Base interactions energy: -394.032
where: short stacking energy: -139.217
Base-Backbone interact. energy: 3.252
local terms energy: -133.399995
where:
bonds (distance) C4'-P energy: -25.818
bonds (distance) P-C4' energy: -22.245
flat angles C4'-P-C4' energy: -24.415
flat angles P-C4'-P energy: -18.160
tors. eta vs tors. theta energy: -42.762
Dist. restrs. and SS energy: 4.932 (S_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: 189
Temperature: 1.350000
Total energy: -518.625539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.625539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.383543 (E_RNA)
where:
Base-Base interactions energy: -398.847
where: short stacking energy: -147.045
Base-Backbone interact. energy: 5.143
local terms energy: -125.679544
where:
bonds (distance) C4'-P energy: -22.582
bonds (distance) P-C4' energy: -21.990
flat angles C4'-P-C4' energy: -22.412
flat angles P-C4'-P energy: -19.193
tors. eta vs tors. theta energy: -39.502
Dist. restrs. and SS energy: 0.758 (S_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: 190
Temperature: 0.900000
Total energy: -635.455354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.455354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.630954 (E_RNA)
where:
Base-Base interactions energy: -457.406
where: short stacking energy: -178.839
Base-Backbone interact. energy: -0.002
local terms energy: -178.223241
where:
bonds (distance) C4'-P energy: -28.330
bonds (distance) P-C4' energy: -32.378
flat angles C4'-P-C4' energy: -36.123
flat angles P-C4'-P energy: -28.575
tors. eta vs tors. theta energy: -52.817
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -635.623178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.623178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.885457 (E_RNA)
where:
Base-Base interactions energy: -465.498
where: short stacking energy: -180.475
Base-Backbone interact. energy: -0.001
local terms energy: -170.385826
where:
bonds (distance) C4'-P energy: -30.008
bonds (distance) P-C4' energy: -31.552
flat angles C4'-P-C4' energy: -32.919
flat angles P-C4'-P energy: -24.663
tors. eta vs tors. theta energy: -51.245
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -626.161155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.161155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.344037 (E_RNA)
where:
Base-Base interactions energy: -453.352
where: short stacking energy: -174.560
Base-Backbone interact. energy: -0.008
local terms energy: -174.593811
where:
bonds (distance) C4'-P energy: -29.389
bonds (distance) P-C4' energy: -29.423
flat angles C4'-P-C4' energy: -34.514
flat angles P-C4'-P energy: -30.204
tors. eta vs tors. theta energy: -51.064
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -619.769884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.769884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.921873 (E_RNA)
where:
Base-Base interactions energy: -457.038
where: short stacking energy: -176.513
Base-Backbone interact. energy: -0.174
local terms energy: -162.710144
where:
bonds (distance) C4'-P energy: -26.988
bonds (distance) P-C4' energy: -28.781
flat angles C4'-P-C4' energy: -32.242
flat angles P-C4'-P energy: -22.107
tors. eta vs tors. theta energy: -52.591
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -575.475252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.475252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.956715 (E_RNA)
where:
Base-Base interactions energy: -424.133
where: short stacking energy: -153.515
Base-Backbone interact. energy: 1.925
local terms energy: -153.748738
where:
bonds (distance) C4'-P energy: -24.320
bonds (distance) P-C4' energy: -26.644
flat angles C4'-P-C4' energy: -35.319
flat angles P-C4'-P energy: -26.604
tors. eta vs tors. theta energy: -40.861
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -544.595444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.595444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.027710 (E_RNA)
where:
Base-Base interactions energy: -410.897
where: short stacking energy: -145.713
Base-Backbone interact. energy: 0.228
local terms energy: -134.358849
where:
bonds (distance) C4'-P energy: -22.432
bonds (distance) P-C4' energy: -21.960
flat angles C4'-P-C4' energy: -29.857
flat angles P-C4'-P energy: -21.741
tors. eta vs tors. theta energy: -38.368
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -545.865664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.865664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.768795 (E_RNA)
where:
Base-Base interactions energy: -405.612
where: short stacking energy: -147.775
Base-Backbone interact. energy: 0.140
local terms energy: -141.297555
where:
bonds (distance) C4'-P energy: -25.464
bonds (distance) P-C4' energy: -26.096
flat angles C4'-P-C4' energy: -30.608
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -36.521
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -545.701210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.701210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.813407 (E_RNA)
where:
Base-Base interactions energy: -416.985
where: short stacking energy: -154.233
Base-Backbone interact. energy: -0.841
local terms energy: -127.986768
where:
bonds (distance) C4'-P energy: -18.376
bonds (distance) P-C4' energy: -17.301
flat angles C4'-P-C4' energy: -25.344
flat angles P-C4'-P energy: -27.597
tors. eta vs tors. theta energy: -39.369
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -534.302862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.302862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.909288 (E_RNA)
where:
Base-Base interactions energy: -399.372
where: short stacking energy: -144.970
Base-Backbone interact. energy: -1.018
local terms energy: -137.519234
where:
bonds (distance) C4'-P energy: -18.737
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -29.023
flat angles P-C4'-P energy: -17.655
tors. eta vs tors. theta energy: -42.492
Dist. restrs. and SS energy: 3.606 (S_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: 190
Temperature: 1.350000
Total energy: -525.465444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.465444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.169859 (E_RNA)
where:
Base-Base interactions energy: -388.196
where: short stacking energy: -136.771
Base-Backbone interact. energy: -0.940
local terms energy: -137.034198
where:
bonds (distance) C4'-P energy: -26.834
bonds (distance) P-C4' energy: -22.015
flat angles C4'-P-C4' energy: -31.530
flat angles P-C4'-P energy: -17.561
tors. eta vs tors. theta energy: -39.094
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -639.349783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.349783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.556857 (E_RNA)
where:
Base-Base interactions energy: -465.465
where: short stacking energy: -181.000
Base-Backbone interact. energy: -0.122
local terms energy: -173.969476
where:
bonds (distance) C4'-P energy: -28.863
bonds (distance) P-C4' energy: -27.389
flat angles C4'-P-C4' energy: -34.517
flat angles P-C4'-P energy: -29.264
tors. eta vs tors. theta energy: -53.937
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -623.186020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.186020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.468989 (E_RNA)
where:
Base-Base interactions energy: -464.405
where: short stacking energy: -175.279
Base-Backbone interact. energy: -0.239
local terms energy: -158.903035
where:
bonds (distance) C4'-P energy: -17.699
bonds (distance) P-C4' energy: -25.524
flat angles C4'-P-C4' energy: -36.870
flat angles P-C4'-P energy: -27.588
tors. eta vs tors. theta energy: -51.222
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -627.525182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.525182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.014771 (E_RNA)
where:
Base-Base interactions energy: -451.478
where: short stacking energy: -181.416
Base-Backbone interact. energy: -0.001
local terms energy: -176.535649
where:
bonds (distance) C4'-P energy: -30.575
bonds (distance) P-C4' energy: -34.766
flat angles C4'-P-C4' energy: -33.727
flat angles P-C4'-P energy: -24.671
tors. eta vs tors. theta energy: -52.796
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -629.725501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.725501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.985366 (E_RNA)
where:
Base-Base interactions energy: -467.935
where: short stacking energy: -181.510
Base-Backbone interact. energy: -0.006
local terms energy: -162.044643
where:
bonds (distance) C4'-P energy: -25.144
bonds (distance) P-C4' energy: -29.007
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -24.166
tors. eta vs tors. theta energy: -52.026
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -576.751618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.751618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.078810 (E_RNA)
where:
Base-Base interactions energy: -433.577
where: short stacking energy: -157.947
Base-Backbone interact. energy: 4.851
local terms energy: -148.353234
where:
bonds (distance) C4'-P energy: -19.577
bonds (distance) P-C4' energy: -27.302
flat angles C4'-P-C4' energy: -31.291
flat angles P-C4'-P energy: -26.690
tors. eta vs tors. theta energy: -43.494
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -562.014640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.014640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.770510 (E_RNA)
where:
Base-Base interactions energy: -422.269
where: short stacking energy: -157.067
Base-Backbone interact. energy: -1.280
local terms energy: -139.221071
where:
bonds (distance) C4'-P energy: -19.008
bonds (distance) P-C4' energy: -29.510
flat angles C4'-P-C4' energy: -28.705
flat angles P-C4'-P energy: -23.520
tors. eta vs tors. theta energy: -38.477
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -547.390828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.390828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.139736 (E_RNA)
where:
Base-Base interactions energy: -411.219
where: short stacking energy: -147.112
Base-Backbone interact. energy: -0.461
local terms energy: -136.459499
where:
bonds (distance) C4'-P energy: -22.245
bonds (distance) P-C4' energy: -31.026
flat angles C4'-P-C4' energy: -28.929
flat angles P-C4'-P energy: -10.557
tors. eta vs tors. theta energy: -43.702
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -551.957440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.957440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.938830 (E_RNA)
where:
Base-Base interactions energy: -417.779
where: short stacking energy: -159.780
Base-Backbone interact. energy: 0.850
local terms energy: -136.009688
where:
bonds (distance) C4'-P energy: -15.636
bonds (distance) P-C4' energy: -23.807
flat angles C4'-P-C4' energy: -35.245
flat angles P-C4'-P energy: -18.851
tors. eta vs tors. theta energy: -42.471
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -534.784499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.784499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.260429 (E_RNA)
where:
Base-Base interactions energy: -393.755
where: short stacking energy: -140.390
Base-Backbone interact. energy: 0.621
local terms energy: -143.126795
where:
bonds (distance) C4'-P energy: -17.577
bonds (distance) P-C4' energy: -26.998
flat angles C4'-P-C4' energy: -31.605
flat angles P-C4'-P energy: -24.964
tors. eta vs tors. theta energy: -41.983
Dist. restrs. and SS energy: 1.476 (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: 9
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -524.845505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.845505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.187193 (E_RNA)
where:
Base-Base interactions energy: -403.208
where: short stacking energy: -148.543
Base-Backbone interact. energy: 1.558
local terms energy: -124.537961
where:
bonds (distance) C4'-P energy: -20.742
bonds (distance) P-C4' energy: -16.828
flat angles C4'-P-C4' energy: -26.119
flat angles P-C4'-P energy: -18.971
tors. eta vs tors. theta energy: -41.878
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -635.291310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.291310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.446233 (E_RNA)
where:
Base-Base interactions energy: -464.154
where: short stacking energy: -179.878
Base-Backbone interact. energy: -0.004
local terms energy: -171.288706
where:
bonds (distance) C4'-P energy: -27.622
bonds (distance) P-C4' energy: -31.635
flat angles C4'-P-C4' energy: -33.589
flat angles P-C4'-P energy: -27.107
tors. eta vs tors. theta energy: -51.336
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -626.577517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.577517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.986984 (E_RNA)
where:
Base-Base interactions energy: -459.797
where: short stacking energy: -173.003
Base-Backbone interact. energy: -0.003
local terms energy: -167.187725
where:
bonds (distance) C4'-P energy: -29.547
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -34.300
flat angles P-C4'-P energy: -24.736
tors. eta vs tors. theta energy: -51.164
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -631.126269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.126269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.303808 (E_RNA)
where:
Base-Base interactions energy: -456.624
where: short stacking energy: -167.945
Base-Backbone interact. energy: -0.003
local terms energy: -174.676846
where:
bonds (distance) C4'-P energy: -27.116
bonds (distance) P-C4' energy: -32.069
flat angles C4'-P-C4' energy: -33.466
flat angles P-C4'-P energy: -29.951
tors. eta vs tors. theta energy: -52.076
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -616.090362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.090362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.356848 (E_RNA)
where:
Base-Base interactions energy: -447.805
where: short stacking energy: -171.767
Base-Backbone interact. energy: -0.003
local terms energy: -168.549018
where:
bonds (distance) C4'-P energy: -22.709
bonds (distance) P-C4' energy: -33.095
flat angles C4'-P-C4' energy: -36.444
flat angles P-C4'-P energy: -24.760
tors. eta vs tors. theta energy: -51.540
Dist. restrs. and SS energy: 0.266 (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: 6
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -582.827369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.827369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.949817 (E_RNA)
where:
Base-Base interactions energy: -434.451
where: short stacking energy: -155.698
Base-Backbone interact. energy: 1.503
local terms energy: -150.001095
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -25.186
flat angles C4'-P-C4' energy: -33.910
flat angles P-C4'-P energy: -24.282
tors. eta vs tors. theta energy: -43.305
Dist. restrs. and SS energy: 0.122 (S_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: 192
Temperature: 1.150000
Total energy: -554.102306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.102306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.861440 (E_RNA)
where:
Base-Base interactions energy: -420.489
where: short stacking energy: -160.530
Base-Backbone interact. energy: 1.158
local terms energy: -135.530952
where:
bonds (distance) C4'-P energy: -19.807
bonds (distance) P-C4' energy: -21.920
flat angles C4'-P-C4' energy: -32.517
flat angles P-C4'-P energy: -21.938
tors. eta vs tors. theta energy: -39.349
Dist. restrs. and SS energy: 0.759 (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: 3
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -565.270717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.270717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.214492 (E_RNA)
where:
Base-Base interactions energy: -432.159
where: short stacking energy: -156.241
Base-Backbone interact. energy: 3.545
local terms energy: -137.599826
where:
bonds (distance) C4'-P energy: -13.406
bonds (distance) P-C4' energy: -26.940
flat angles C4'-P-C4' energy: -30.113
flat angles P-C4'-P energy: -22.700
tors. eta vs tors. theta energy: -44.441
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -552.704470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.704470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.407521 (E_RNA)
where:
Base-Base interactions energy: -408.038
where: short stacking energy: -149.646
Base-Backbone interact. energy: 1.821
local terms energy: -147.190446
where:
bonds (distance) C4'-P energy: -23.650
bonds (distance) P-C4' energy: -23.732
flat angles C4'-P-C4' energy: -33.069
flat angles P-C4'-P energy: -25.559
tors. eta vs tors. theta energy: -41.179
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -547.923716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.923716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.229039 (E_RNA)
where:
Base-Base interactions energy: -407.553
where: short stacking energy: -155.954
Base-Backbone interact. energy: 1.188
local terms energy: -141.864615
where:
bonds (distance) C4'-P energy: -28.463
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -30.290
flat angles P-C4'-P energy: -17.326
tors. eta vs tors. theta energy: -42.525
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -533.622881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.622881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.918753 (E_RNA)
where:
Base-Base interactions energy: -403.363
where: short stacking energy: -141.329
Base-Backbone interact. energy: 2.835
local terms energy: -136.390255
where:
bonds (distance) C4'-P energy: -20.074
bonds (distance) P-C4' energy: -32.094
flat angles C4'-P-C4' energy: -24.675
flat angles P-C4'-P energy: -20.093
tors. eta vs tors. theta energy: -39.453
Dist. restrs. and SS energy: 3.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -636.419877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.419877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.707922 (E_RNA)
where:
Base-Base interactions energy: -462.363
where: short stacking energy: -178.194
Base-Backbone interact. energy: -0.001
local terms energy: -174.344503
where:
bonds (distance) C4'-P energy: -30.762
bonds (distance) P-C4' energy: -29.799
flat angles C4'-P-C4' energy: -34.856
flat angles P-C4'-P energy: -26.970
tors. eta vs tors. theta energy: -51.958
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -637.906446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.906446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.149459 (E_RNA)
where:
Base-Base interactions energy: -467.926
where: short stacking energy: -178.500
Base-Backbone interact. energy: -0.001
local terms energy: -170.222236
where:
bonds (distance) C4'-P energy: -29.866
bonds (distance) P-C4' energy: -25.956
flat angles C4'-P-C4' energy: -36.881
flat angles P-C4'-P energy: -23.903
tors. eta vs tors. theta energy: -53.616
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -624.221159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.221159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.332340 (E_RNA)
where:
Base-Base interactions energy: -456.810
where: short stacking energy: -175.532
Base-Backbone interact. energy: -0.006
local terms energy: -167.515636
where:
bonds (distance) C4'-P energy: -29.524
bonds (distance) P-C4' energy: -27.954
flat angles C4'-P-C4' energy: -33.591
flat angles P-C4'-P energy: -23.207
tors. eta vs tors. theta energy: -53.240
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -628.493296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.493296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.609377 (E_RNA)
where:
Base-Base interactions energy: -464.367
where: short stacking energy: -173.975
Base-Backbone interact. energy: -0.000
local terms energy: -164.241715
where:
bonds (distance) C4'-P energy: -28.890
bonds (distance) P-C4' energy: -30.174
flat angles C4'-P-C4' energy: -34.650
flat angles P-C4'-P energy: -21.154
tors. eta vs tors. theta energy: -49.374
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -569.458290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.458290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.464220 (E_RNA)
where:
Base-Base interactions energy: -427.185
where: short stacking energy: -153.478
Base-Backbone interact. energy: 1.424
local terms energy: -144.703342
where:
bonds (distance) C4'-P energy: -27.793
bonds (distance) P-C4' energy: -28.297
flat angles C4'-P-C4' energy: -25.042
flat angles P-C4'-P energy: -21.236
tors. eta vs tors. theta energy: -42.336
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -562.688361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.688361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.197995 (E_RNA)
where:
Base-Base interactions energy: -414.018
where: short stacking energy: -148.571
Base-Backbone interact. energy: -0.432
local terms energy: -148.747968
where:
bonds (distance) C4'-P energy: -29.327
bonds (distance) P-C4' energy: -26.100
flat angles C4'-P-C4' energy: -27.054
flat angles P-C4'-P energy: -22.599
tors. eta vs tors. theta energy: -43.668
Dist. restrs. and SS energy: 0.510 (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: 10
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -567.500430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.500430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.349268 (E_RNA)
where:
Base-Base interactions energy: -426.170
where: short stacking energy: -158.945
Base-Backbone interact. energy: -0.073
local terms energy: -142.106229
where:
bonds (distance) C4'-P energy: -21.350
bonds (distance) P-C4' energy: -28.237
flat angles C4'-P-C4' energy: -26.524
flat angles P-C4'-P energy: -21.857
tors. eta vs tors. theta energy: -44.138
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -568.478596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.478596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.838032 (E_RNA)
where:
Base-Base interactions energy: -433.445
where: short stacking energy: -160.463
Base-Backbone interact. energy: -0.824
local terms energy: -134.569123
where:
bonds (distance) C4'-P energy: -25.391
bonds (distance) P-C4' energy: -24.781
flat angles C4'-P-C4' energy: -25.184
flat angles P-C4'-P energy: -15.453
tors. eta vs tors. theta energy: -43.761
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -536.363443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.363443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.178163 (E_RNA)
where:
Base-Base interactions energy: -416.155
where: short stacking energy: -154.236
Base-Backbone interact. energy: 0.576
local terms energy: -121.599207
where:
bonds (distance) C4'-P energy: -22.219
bonds (distance) P-C4' energy: -25.578
flat angles C4'-P-C4' energy: -23.386
flat angles P-C4'-P energy: -12.593
tors. eta vs tors. theta energy: -37.824
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -505.334267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.334267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.434672 (E_RNA)
where:
Base-Base interactions energy: -369.082
where: short stacking energy: -136.481
Base-Backbone interact. energy: -0.376
local terms energy: -138.976914
where:
bonds (distance) C4'-P energy: -27.421
bonds (distance) P-C4' energy: -19.287
flat angles C4'-P-C4' energy: -31.249
flat angles P-C4'-P energy: -16.222
tors. eta vs tors. theta energy: -44.798
Dist. restrs. and SS energy: 3.100 (S_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: 194
Temperature: 0.900000
Total energy: -638.952807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.952807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.158926 (E_RNA)
where:
Base-Base interactions energy: -471.636
where: short stacking energy: -178.911
Base-Backbone interact. energy: -0.002
local terms energy: -167.520752
where:
bonds (distance) C4'-P energy: -25.722
bonds (distance) P-C4' energy: -31.367
flat angles C4'-P-C4' energy: -34.273
flat angles P-C4'-P energy: -24.319
tors. eta vs tors. theta energy: -51.839
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -627.750884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.750884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.597072 (E_RNA)
where:
Base-Base interactions energy: -456.945
where: short stacking energy: -170.374
Base-Backbone interact. energy: -0.315
local terms energy: -171.337405
where:
bonds (distance) C4'-P energy: -27.703
bonds (distance) P-C4' energy: -30.843
flat angles C4'-P-C4' energy: -35.853
flat angles P-C4'-P energy: -25.861
tors. eta vs tors. theta energy: -51.077
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -627.372282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.372282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.666393 (E_RNA)
where:
Base-Base interactions energy: -455.105
where: short stacking energy: -173.148
Base-Backbone interact. energy: -0.000
local terms energy: -172.561482
where:
bonds (distance) C4'-P energy: -21.786
bonds (distance) P-C4' energy: -32.475
flat angles C4'-P-C4' energy: -37.089
flat angles P-C4'-P energy: -27.521
tors. eta vs tors. theta energy: -53.690
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -621.110829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.110829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.490453 (E_RNA)
where:
Base-Base interactions energy: -454.361
where: short stacking energy: -170.823
Base-Backbone interact. energy: -0.278
local terms energy: -166.851573
where:
bonds (distance) C4'-P energy: -24.505
bonds (distance) P-C4' energy: -30.969
flat angles C4'-P-C4' energy: -31.780
flat angles P-C4'-P energy: -25.848
tors. eta vs tors. theta energy: -53.749
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -573.626727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.626727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.368183 (E_RNA)
where:
Base-Base interactions energy: -427.656
where: short stacking energy: -155.263
Base-Backbone interact. energy: 1.182
local terms energy: -147.894256
where:
bonds (distance) C4'-P energy: -28.042
bonds (distance) P-C4' energy: -26.622
flat angles C4'-P-C4' energy: -25.857
flat angles P-C4'-P energy: -21.766
tors. eta vs tors. theta energy: -45.607
Dist. restrs. and SS energy: 0.741 (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: 6
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -554.280554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.280554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.260364 (E_RNA)
where:
Base-Base interactions energy: -413.131
where: short stacking energy: -155.383
Base-Backbone interact. energy: 4.681
local terms energy: -146.810769
where:
bonds (distance) C4'-P energy: -18.964
bonds (distance) P-C4' energy: -28.259
flat angles C4'-P-C4' energy: -33.893
flat angles P-C4'-P energy: -23.704
tors. eta vs tors. theta energy: -41.991
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -572.854233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.854233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.234436 (E_RNA)
where:
Base-Base interactions energy: -433.440
where: short stacking energy: -158.213
Base-Backbone interact. energy: -0.382
local terms energy: -139.412419
where:
bonds (distance) C4'-P energy: -19.034
bonds (distance) P-C4' energy: -23.228
flat angles C4'-P-C4' energy: -33.528
flat angles P-C4'-P energy: -22.963
tors. eta vs tors. theta energy: -40.659
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -554.743537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.743537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.361473 (E_RNA)
where:
Base-Base interactions energy: -410.181
where: short stacking energy: -153.370
Base-Backbone interact. energy: -1.601
local terms energy: -143.579489
where:
bonds (distance) C4'-P energy: -27.330
bonds (distance) P-C4' energy: -24.375
flat angles C4'-P-C4' energy: -28.358
flat angles P-C4'-P energy: -25.122
tors. eta vs tors. theta energy: -38.394
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -541.594892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.594892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.980268 (E_RNA)
where:
Base-Base interactions energy: -411.936
where: short stacking energy: -152.610
Base-Backbone interact. energy: 0.313
local terms energy: -130.357296
where:
bonds (distance) C4'-P energy: -17.655
bonds (distance) P-C4' energy: -26.213
flat angles C4'-P-C4' energy: -27.098
flat angles P-C4'-P energy: -18.157
tors. eta vs tors. theta energy: -41.235
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -509.225183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.225183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.573925 (E_RNA)
where:
Base-Base interactions energy: -378.043
where: short stacking energy: -141.242
Base-Backbone interact. energy: -0.212
local terms energy: -132.318579
where:
bonds (distance) C4'-P energy: -15.639
bonds (distance) P-C4' energy: -20.610
flat angles C4'-P-C4' energy: -32.747
flat angles P-C4'-P energy: -22.195
tors. eta vs tors. theta energy: -41.129
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -640.417786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.417786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.614768 (E_RNA)
where:
Base-Base interactions energy: -474.334
where: short stacking energy: -179.755
Base-Backbone interact. energy: -0.008
local terms energy: -166.273250
where:
bonds (distance) C4'-P energy: -22.586
bonds (distance) P-C4' energy: -30.063
flat angles C4'-P-C4' energy: -36.237
flat angles P-C4'-P energy: -25.675
tors. eta vs tors. theta energy: -51.711
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -630.432969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.432969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.893234 (E_RNA)
where:
Base-Base interactions energy: -457.508
where: short stacking energy: -180.297
Base-Backbone interact. energy: -0.412
local terms energy: -172.972725
where:
bonds (distance) C4'-P energy: -31.233
bonds (distance) P-C4' energy: -25.461
flat angles C4'-P-C4' energy: -35.980
flat angles P-C4'-P energy: -28.131
tors. eta vs tors. theta energy: -52.167
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -616.410146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.410146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.739264 (E_RNA)
where:
Base-Base interactions energy: -459.083
where: short stacking energy: -181.062
Base-Backbone interact. energy: -0.415
local terms energy: -157.241208
where:
bonds (distance) C4'-P energy: -30.840
bonds (distance) P-C4' energy: -24.906
flat angles C4'-P-C4' energy: -30.820
flat angles P-C4'-P energy: -20.680
tors. eta vs tors. theta energy: -49.995
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -612.895544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.895544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.092112 (E_RNA)
where:
Base-Base interactions energy: -453.959
where: short stacking energy: -172.369
Base-Backbone interact. energy: -0.134
local terms energy: -158.999234
where:
bonds (distance) C4'-P energy: -21.997
bonds (distance) P-C4' energy: -29.741
flat angles C4'-P-C4' energy: -31.500
flat angles P-C4'-P energy: -24.598
tors. eta vs tors. theta energy: -51.163
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -568.403846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.403846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.124647 (E_RNA)
where:
Base-Base interactions energy: -426.710
where: short stacking energy: -160.258
Base-Backbone interact. energy: 6.076
local terms energy: -148.489923
where:
bonds (distance) C4'-P energy: -22.707
bonds (distance) P-C4' energy: -26.366
flat angles C4'-P-C4' energy: -31.734
flat angles P-C4'-P energy: -23.727
tors. eta vs tors. theta energy: -43.956
Dist. restrs. and SS energy: 0.721 (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: 9
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -568.720344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.720344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.434351 (E_RNA)
where:
Base-Base interactions energy: -422.324
where: short stacking energy: -158.624
Base-Backbone interact. energy: 6.772
local terms energy: -153.881821
where:
bonds (distance) C4'-P energy: -25.176
bonds (distance) P-C4' energy: -27.769
flat angles C4'-P-C4' energy: -30.840
flat angles P-C4'-P energy: -26.995
tors. eta vs tors. theta energy: -43.101
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -553.397935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.397935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.009444 (E_RNA)
where:
Base-Base interactions energy: -415.205
where: short stacking energy: -149.320
Base-Backbone interact. energy: 0.692
local terms energy: -139.496705
where:
bonds (distance) C4'-P energy: -23.364
bonds (distance) P-C4' energy: -24.856
flat angles C4'-P-C4' energy: -27.776
flat angles P-C4'-P energy: -21.279
tors. eta vs tors. theta energy: -42.223
Dist. restrs. and SS energy: 0.612 (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: 7
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -544.599372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.599372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.389807 (E_RNA)
where:
Base-Base interactions energy: -415.281
where: short stacking energy: -153.141
Base-Backbone interact. energy: -0.448
local terms energy: -129.660848
where:
bonds (distance) C4'-P energy: -13.707
bonds (distance) P-C4' energy: -16.343
flat angles C4'-P-C4' energy: -32.864
flat angles P-C4'-P energy: -25.807
tors. eta vs tors. theta energy: -40.940
Dist. restrs. and SS energy: 0.790 (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: 10
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -550.490336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.490336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.878060 (E_RNA)
where:
Base-Base interactions energy: -416.139
where: short stacking energy: -152.989
Base-Backbone interact. energy: -0.745
local terms energy: -133.993294
where:
bonds (distance) C4'-P energy: -19.697
bonds (distance) P-C4' energy: -20.346
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -18.168
tors. eta vs tors. theta energy: -43.836
Dist. restrs. and SS energy: 0.388 (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: 1
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -503.341158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.341158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.935171 (E_RNA)
where:
Base-Base interactions energy: -382.226
where: short stacking energy: -139.265
Base-Backbone interact. energy: 0.168
local terms energy: -125.877014
where:
bonds (distance) C4'-P energy: -20.171
bonds (distance) P-C4' energy: -22.613
flat angles C4'-P-C4' energy: -30.357
flat angles P-C4'-P energy: -13.610
tors. eta vs tors. theta energy: -39.127
Dist. restrs. and SS energy: 4.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -638.591932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.591932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.689486 (E_RNA)
where:
Base-Base interactions energy: -469.418
where: short stacking energy: -181.386
Base-Backbone interact. energy: -0.239
local terms energy: -169.032701
where:
bonds (distance) C4'-P energy: -26.038
bonds (distance) P-C4' energy: -33.224
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -27.344
tors. eta vs tors. theta energy: -51.365
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -635.890219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.890219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.063425 (E_RNA)
where:
Base-Base interactions energy: -472.331
where: short stacking energy: -181.451
Base-Backbone interact. energy: -0.286
local terms energy: -163.446570
where:
bonds (distance) C4'-P energy: -34.698
bonds (distance) P-C4' energy: -26.081
flat angles C4'-P-C4' energy: -31.344
flat angles P-C4'-P energy: -21.403
tors. eta vs tors. theta energy: -49.921
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -626.028921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.028921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.195511 (E_RNA)
where:
Base-Base interactions energy: -457.955
where: short stacking energy: -179.189
Base-Backbone interact. energy: -0.002
local terms energy: -168.238108
where:
bonds (distance) C4'-P energy: -27.889
bonds (distance) P-C4' energy: -25.453
flat angles C4'-P-C4' energy: -36.927
flat angles P-C4'-P energy: -26.207
tors. eta vs tors. theta energy: -51.762
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -609.108289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.108289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.292705 (E_RNA)
where:
Base-Base interactions energy: -447.450
where: short stacking energy: -169.077
Base-Backbone interact. energy: -0.569
local terms energy: -161.274016
where:
bonds (distance) C4'-P energy: -29.128
bonds (distance) P-C4' energy: -27.070
flat angles C4'-P-C4' energy: -31.386
flat angles P-C4'-P energy: -23.894
tors. eta vs tors. theta energy: -49.796
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -581.980141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.980141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.499084 (E_RNA)
where:
Base-Base interactions energy: -433.723
where: short stacking energy: -161.915
Base-Backbone interact. energy: -0.438
local terms energy: -148.338504
where:
bonds (distance) C4'-P energy: -18.617
bonds (distance) P-C4' energy: -27.592
flat angles C4'-P-C4' energy: -34.834
flat angles P-C4'-P energy: -25.753
tors. eta vs tors. theta energy: -41.542
Dist. restrs. and SS energy: 0.519 (S_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: 196
Temperature: 1.150000
Total energy: -575.155349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.155349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.573751 (E_RNA)
where:
Base-Base interactions energy: -436.662
where: short stacking energy: -158.875
Base-Backbone interact. energy: -1.167
local terms energy: -137.744320
where:
bonds (distance) C4'-P energy: -28.484
bonds (distance) P-C4' energy: -21.720
flat angles C4'-P-C4' energy: -28.169
flat angles P-C4'-P energy: -18.966
tors. eta vs tors. theta energy: -40.404
Dist. restrs. and SS energy: 0.418 (S_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: 196
Temperature: 1.200000
Total energy: -569.276709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.276709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.870130 (E_RNA)
where:
Base-Base interactions energy: -427.532
where: short stacking energy: -158.455
Base-Backbone interact. energy: 1.711
local terms energy: -144.049407
where:
bonds (distance) C4'-P energy: -21.666
bonds (distance) P-C4' energy: -25.869
flat angles C4'-P-C4' energy: -29.425
flat angles P-C4'-P energy: -24.281
tors. eta vs tors. theta energy: -42.809
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -557.244508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.244508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.619091 (E_RNA)
where:
Base-Base interactions energy: -413.895
where: short stacking energy: -154.829
Base-Backbone interact. energy: 2.888
local terms energy: -146.612444
where:
bonds (distance) C4'-P energy: -24.496
bonds (distance) P-C4' energy: -28.545
flat angles C4'-P-C4' energy: -30.685
flat angles P-C4'-P energy: -22.145
tors. eta vs tors. theta energy: -40.742
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -553.151299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.151299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.162306 (E_RNA)
where:
Base-Base interactions energy: -407.070
where: short stacking energy: -155.730
Base-Backbone interact. energy: 1.123
local terms energy: -149.215262
where:
bonds (distance) C4'-P energy: -25.340
bonds (distance) P-C4' energy: -28.396
flat angles C4'-P-C4' energy: -32.329
flat angles P-C4'-P energy: -22.282
tors. eta vs tors. theta energy: -40.868
Dist. restrs. and SS energy: 2.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -506.988367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.988367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.286201 (E_RNA)
where:
Base-Base interactions energy: -368.407
where: short stacking energy: -144.156
Base-Backbone interact. energy: 0.838
local terms energy: -141.717711
where:
bonds (distance) C4'-P energy: -24.631
bonds (distance) P-C4' energy: -19.814
flat angles C4'-P-C4' energy: -32.135
flat angles P-C4'-P energy: -22.994
tors. eta vs tors. theta energy: -42.143
Dist. restrs. and SS energy: 2.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -640.386946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.386946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.495306 (E_RNA)
where:
Base-Base interactions energy: -459.457
where: short stacking energy: -178.762
Base-Backbone interact. energy: -0.002
local terms energy: -181.035934
where:
bonds (distance) C4'-P energy: -31.850
bonds (distance) P-C4' energy: -32.682
flat angles C4'-P-C4' energy: -35.284
flat angles P-C4'-P energy: -27.718
tors. eta vs tors. theta energy: -53.501
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -639.540570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.540570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.657779 (E_RNA)
where:
Base-Base interactions energy: -463.528
where: short stacking energy: -178.327
Base-Backbone interact. energy: -0.004
local terms energy: -176.125611
where:
bonds (distance) C4'-P energy: -23.553
bonds (distance) P-C4' energy: -34.557
flat angles C4'-P-C4' energy: -35.333
flat angles P-C4'-P energy: -27.240
tors. eta vs tors. theta energy: -55.443
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -626.414801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.414801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.850318 (E_RNA)
where:
Base-Base interactions energy: -468.331
where: short stacking energy: -179.118
Base-Backbone interact. energy: -0.124
local terms energy: -158.395168
where:
bonds (distance) C4'-P energy: -26.449
bonds (distance) P-C4' energy: -20.372
flat angles C4'-P-C4' energy: -34.819
flat angles P-C4'-P energy: -25.319
tors. eta vs tors. theta energy: -51.436
Dist. restrs. and SS energy: 0.436 (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: 9
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -606.867256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.867256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.021173 (E_RNA)
where:
Base-Base interactions energy: -444.282
where: short stacking energy: -163.989
Base-Backbone interact. energy: 1.114
local terms energy: -163.852757
where:
bonds (distance) C4'-P energy: -30.646
bonds (distance) P-C4' energy: -32.758
flat angles C4'-P-C4' energy: -32.733
flat angles P-C4'-P energy: -24.523
tors. eta vs tors. theta energy: -43.192
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -606.638124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.638124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.082637 (E_RNA)
where:
Base-Base interactions energy: -449.006
where: short stacking energy: -169.542
Base-Backbone interact. energy: -0.000
local terms energy: -158.076434
where:
bonds (distance) C4'-P energy: -31.969
bonds (distance) P-C4' energy: -27.008
flat angles C4'-P-C4' energy: -32.794
flat angles P-C4'-P energy: -13.554
tors. eta vs tors. theta energy: -52.751
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -551.564030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.564030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.880482 (E_RNA)
where:
Base-Base interactions energy: -408.106
where: short stacking energy: -153.858
Base-Backbone interact. energy: 0.858
local terms energy: -145.632094
where:
bonds (distance) C4'-P energy: -20.632
bonds (distance) P-C4' energy: -30.244
flat angles C4'-P-C4' energy: -27.598
flat angles P-C4'-P energy: -24.493
tors. eta vs tors. theta energy: -42.664
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -575.247052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.247052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.778840 (E_RNA)
where:
Base-Base interactions energy: -427.516
where: short stacking energy: -160.386
Base-Backbone interact. energy: 2.655
local terms energy: -150.917683
where:
bonds (distance) C4'-P energy: -27.238
bonds (distance) P-C4' energy: -24.104
flat angles C4'-P-C4' energy: -33.373
flat angles P-C4'-P energy: -24.118
tors. eta vs tors. theta energy: -42.085
Dist. restrs. and SS energy: 0.532 (S_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: 197
Temperature: 1.250000
Total energy: -563.918855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.918855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.063926 (E_RNA)
where:
Base-Base interactions energy: -405.895
where: short stacking energy: -153.366
Base-Backbone interact. energy: -0.740
local terms energy: -158.429120
where:
bonds (distance) C4'-P energy: -25.149
bonds (distance) P-C4' energy: -35.042
flat angles C4'-P-C4' energy: -31.456
flat angles P-C4'-P energy: -24.983
tors. eta vs tors. theta energy: -41.799
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -544.448719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.448719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.569662 (E_RNA)
where:
Base-Base interactions energy: -417.169
where: short stacking energy: -159.670
Base-Backbone interact. energy: 7.846
local terms energy: -136.246404
where:
bonds (distance) C4'-P energy: -21.401
bonds (distance) P-C4' energy: -18.317
flat angles C4'-P-C4' energy: -29.967
flat angles P-C4'-P energy: -23.286
tors. eta vs tors. theta energy: -43.276
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -523.148363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.148363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.308867 (E_RNA)
where:
Base-Base interactions energy: -392.107
where: short stacking energy: -145.097
Base-Backbone interact. energy: 1.548
local terms energy: -135.750328
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -22.390
flat angles C4'-P-C4' energy: -27.130
flat angles P-C4'-P energy: -17.006
tors. eta vs tors. theta energy: -42.248
Dist. restrs. and SS energy: 3.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -642.330690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.330690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.580004 (E_RNA)
where:
Base-Base interactions energy: -469.404
where: short stacking energy: -180.686
Base-Backbone interact. energy: -0.000
local terms energy: -173.175330
where:
bonds (distance) C4'-P energy: -28.594
bonds (distance) P-C4' energy: -32.196
flat angles C4'-P-C4' energy: -34.630
flat angles P-C4'-P energy: -23.379
tors. eta vs tors. theta energy: -54.376
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -632.420294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.420294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.768374 (E_RNA)
where:
Base-Base interactions energy: -462.450
where: short stacking energy: -175.923
Base-Backbone interact. energy: -0.166
local terms energy: -170.151589
where:
bonds (distance) C4'-P energy: -32.218
bonds (distance) P-C4' energy: -33.178
flat angles C4'-P-C4' energy: -30.462
flat angles P-C4'-P energy: -25.887
tors. eta vs tors. theta energy: -48.407
Dist. restrs. and SS energy: 0.348 (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: 9
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -597.826496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.826496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.088126 (E_RNA)
where:
Base-Base interactions energy: -446.713
where: short stacking energy: -163.569
Base-Backbone interact. energy: 0.074
local terms energy: -151.448837
where:
bonds (distance) C4'-P energy: -31.341
bonds (distance) P-C4' energy: -22.829
flat angles C4'-P-C4' energy: -30.373
flat angles P-C4'-P energy: -21.006
tors. eta vs tors. theta energy: -45.900
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -622.658211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.658211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.787256 (E_RNA)
where:
Base-Base interactions energy: -452.076
where: short stacking energy: -172.698
Base-Backbone interact. energy: -0.001
local terms energy: -170.710136
where:
bonds (distance) C4'-P energy: -21.958
bonds (distance) P-C4' energy: -37.914
flat angles C4'-P-C4' energy: -35.499
flat angles P-C4'-P energy: -22.502
tors. eta vs tors. theta energy: -52.836
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -567.908457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.908457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.550286 (E_RNA)
where:
Base-Base interactions energy: -417.196
where: short stacking energy: -157.754
Base-Backbone interact. energy: 1.516
local terms energy: -152.869786
where:
bonds (distance) C4'-P energy: -23.737
bonds (distance) P-C4' energy: -30.970
flat angles C4'-P-C4' energy: -31.022
flat angles P-C4'-P energy: -25.377
tors. eta vs tors. theta energy: -41.765
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -588.917031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.917031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.132751 (E_RNA)
where:
Base-Base interactions energy: -433.864
where: short stacking energy: -158.686
Base-Backbone interact. energy: -0.017
local terms energy: -155.917652
where:
bonds (distance) C4'-P energy: -28.576
bonds (distance) P-C4' energy: -29.327
flat angles C4'-P-C4' energy: -29.963
flat angles P-C4'-P energy: -17.656
tors. eta vs tors. theta energy: -50.395
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -557.788037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.788037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.682389 (E_RNA)
where:
Base-Base interactions energy: -429.508
where: short stacking energy: -155.213
Base-Backbone interact. energy: 3.695
local terms energy: -132.868899
where:
bonds (distance) C4'-P energy: -24.182
bonds (distance) P-C4' energy: -20.560
flat angles C4'-P-C4' energy: -25.134
flat angles P-C4'-P energy: -22.426
tors. eta vs tors. theta energy: -40.566
Dist. restrs. and SS energy: 0.894 (S_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: 198
Temperature: 1.250000
Total energy: -564.492109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.492109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.983145 (E_RNA)
where:
Base-Base interactions energy: -432.219
where: short stacking energy: -163.655
Base-Backbone interact. energy: -0.087
local terms energy: -132.677405
where:
bonds (distance) C4'-P energy: -23.419
bonds (distance) P-C4' energy: -24.189
flat angles C4'-P-C4' energy: -29.389
flat angles P-C4'-P energy: -14.566
tors. eta vs tors. theta energy: -41.114
Dist. restrs. and SS energy: 0.491 (S_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: 198
Temperature: 1.300000
Total energy: -562.414977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.414977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.404511 (E_RNA)
where:
Base-Base interactions energy: -418.531
where: short stacking energy: -161.639
Base-Backbone interact. energy: 1.675
local terms energy: -146.548481
where:
bonds (distance) C4'-P energy: -21.219
bonds (distance) P-C4' energy: -27.295
flat angles C4'-P-C4' energy: -30.778
flat angles P-C4'-P energy: -23.412
tors. eta vs tors. theta energy: -43.844
Dist. restrs. and SS energy: 0.990 (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: 1
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -508.595074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.595074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.281492 (E_RNA)
where:
Base-Base interactions energy: -374.128
where: short stacking energy: -142.954
Base-Backbone interact. energy: -0.687
local terms energy: -135.466945
where:
bonds (distance) C4'-P energy: -21.285
bonds (distance) P-C4' energy: -19.430
flat angles C4'-P-C4' energy: -30.711
flat angles P-C4'-P energy: -23.262
tors. eta vs tors. theta energy: -40.780
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -635.446448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.446448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.762809 (E_RNA)
where:
Base-Base interactions energy: -464.475
where: short stacking energy: -181.486
Base-Backbone interact. energy: -0.004
local terms energy: -171.284298
where:
bonds (distance) C4'-P energy: -30.895
bonds (distance) P-C4' energy: -31.449
flat angles C4'-P-C4' energy: -30.999
flat angles P-C4'-P energy: -26.261
tors. eta vs tors. theta energy: -51.680
Dist. restrs. and SS energy: 0.316 (S_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: 199
Temperature: 0.950000
Total energy: -605.286733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.286733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.951583 (E_RNA)
where:
Base-Base interactions energy: -452.158
where: short stacking energy: -165.803
Base-Backbone interact. energy: -0.306
local terms energy: -153.487469
where:
bonds (distance) C4'-P energy: -21.165
bonds (distance) P-C4' energy: -36.575
flat angles C4'-P-C4' energy: -33.263
flat angles P-C4'-P energy: -21.136
tors. eta vs tors. theta energy: -41.348
Dist. restrs. and SS energy: 0.665 (S_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: 199
Temperature: 1.000000
Total energy: -634.461061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.461061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.856225 (E_RNA)
where:
Base-Base interactions energy: -464.719
where: short stacking energy: -178.199
Base-Backbone interact. energy: -0.042
local terms energy: -170.095349
where:
bonds (distance) C4'-P energy: -28.075
bonds (distance) P-C4' energy: -32.544
flat angles C4'-P-C4' energy: -35.027
flat angles P-C4'-P energy: -23.563
tors. eta vs tors. theta energy: -50.887
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -614.948969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.948969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.078560 (E_RNA)
where:
Base-Base interactions energy: -463.968
where: short stacking energy: -178.322
Base-Backbone interact. energy: -0.001
local terms energy: -151.109300
where:
bonds (distance) C4'-P energy: -23.720
bonds (distance) P-C4' energy: -29.149
flat angles C4'-P-C4' energy: -23.845
flat angles P-C4'-P energy: -20.976
tors. eta vs tors. theta energy: -53.419
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -573.246218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.246218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.048150 (E_RNA)
where:
Base-Base interactions energy: -427.504
where: short stacking energy: -155.249
Base-Backbone interact. energy: -0.970
local terms energy: -145.574280
where:
bonds (distance) C4'-P energy: -27.239
bonds (distance) P-C4' energy: -25.159
flat angles C4'-P-C4' energy: -29.442
flat angles P-C4'-P energy: -21.926
tors. eta vs tors. theta energy: -41.808
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -566.436281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.436281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.749851 (E_RNA)
where:
Base-Base interactions energy: -424.524
where: short stacking energy: -160.185
Base-Backbone interact. energy: 0.937
local terms energy: -144.162150
where:
bonds (distance) C4'-P energy: -26.273
bonds (distance) P-C4' energy: -26.386
flat angles C4'-P-C4' energy: -32.071
flat angles P-C4'-P energy: -15.422
tors. eta vs tors. theta energy: -44.011
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -586.993345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.993345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.350988 (E_RNA)
where:
Base-Base interactions energy: -437.833
where: short stacking energy: -162.159
Base-Backbone interact. energy: -0.128
local terms energy: -149.390490
where:
bonds (distance) C4'-P energy: -25.915
bonds (distance) P-C4' energy: -23.145
flat angles C4'-P-C4' energy: -27.617
flat angles P-C4'-P energy: -23.373
tors. eta vs tors. theta energy: -49.340
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -566.441200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.441200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.267572 (E_RNA)
where:
Base-Base interactions energy: -412.503
where: short stacking energy: -154.450
Base-Backbone interact. energy: 0.210
local terms energy: -154.974538
where:
bonds (distance) C4'-P energy: -26.853
bonds (distance) P-C4' energy: -30.510
flat angles C4'-P-C4' energy: -31.685
flat angles P-C4'-P energy: -21.957
tors. eta vs tors. theta energy: -43.969
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -537.833830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.833830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.980948 (E_RNA)
where:
Base-Base interactions energy: -410.342
where: short stacking energy: -153.672
Base-Backbone interact. energy: -0.425
local terms energy: -128.214032
where:
bonds (distance) C4'-P energy: -17.126
bonds (distance) P-C4' energy: -21.835
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -21.793
tors. eta vs tors. theta energy: -37.928
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -509.449619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.449619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.374807 (E_RNA)
where:
Base-Base interactions energy: -376.741
where: short stacking energy: -139.878
Base-Backbone interact. energy: 0.769
local terms energy: -138.403305
where:
bonds (distance) C4'-P energy: -21.274
bonds (distance) P-C4' energy: -30.078
flat angles C4'-P-C4' energy: -29.679
flat angles P-C4'-P energy: -17.328
tors. eta vs tors. theta energy: -40.044
Dist. restrs. and SS energy: 4.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -638.696579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.696579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.794194 (E_RNA)
where:
Base-Base interactions energy: -464.142
where: short stacking energy: -179.903
Base-Backbone interact. energy: -0.000
local terms energy: -174.651631
where:
bonds (distance) C4'-P energy: -27.854
bonds (distance) P-C4' energy: -25.649
flat angles C4'-P-C4' energy: -36.403
flat angles P-C4'-P energy: -29.624
tors. eta vs tors. theta energy: -55.123
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -609.415007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.415007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.730484 (E_RNA)
where:
Base-Base interactions energy: -450.589
where: short stacking energy: -160.310
Base-Backbone interact. energy: -0.811
local terms energy: -158.330509
where:
bonds (distance) C4'-P energy: -26.431
bonds (distance) P-C4' energy: -32.154
flat angles C4'-P-C4' energy: -34.239
flat angles P-C4'-P energy: -24.072
tors. eta vs tors. theta energy: -41.435
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -630.501053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.501053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.818246 (E_RNA)
where:
Base-Base interactions energy: -461.222
where: short stacking energy: -180.270
Base-Backbone interact. energy: -0.001
local terms energy: -169.595351
where:
bonds (distance) C4'-P energy: -29.987
bonds (distance) P-C4' energy: -25.657
flat angles C4'-P-C4' energy: -35.373
flat angles P-C4'-P energy: -26.235
tors. eta vs tors. theta energy: -52.343
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -616.615143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.615143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.795067 (E_RNA)
where:
Base-Base interactions energy: -446.400
where: short stacking energy: -165.081
Base-Backbone interact. energy: -0.010
local terms energy: -170.385836
where:
bonds (distance) C4'-P energy: -28.407
bonds (distance) P-C4' energy: -28.730
flat angles C4'-P-C4' energy: -34.392
flat angles P-C4'-P energy: -26.409
tors. eta vs tors. theta energy: -52.448
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -576.148722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.148722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.696956 (E_RNA)
where:
Base-Base interactions energy: -429.923
where: short stacking energy: -161.352
Base-Backbone interact. energy: 5.449
local terms energy: -152.223017
where:
bonds (distance) C4'-P energy: -21.714
bonds (distance) P-C4' energy: -33.303
flat angles C4'-P-C4' energy: -30.912
flat angles P-C4'-P energy: -20.718
tors. eta vs tors. theta energy: -45.576
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -570.400295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.400295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.772984 (E_RNA)
where:
Base-Base interactions energy: -433.474
where: short stacking energy: -156.770
Base-Backbone interact. energy: 4.210
local terms energy: -141.508769
where:
bonds (distance) C4'-P energy: -25.481
bonds (distance) P-C4' energy: -22.241
flat angles C4'-P-C4' energy: -29.556
flat angles P-C4'-P energy: -23.599
tors. eta vs tors. theta energy: -40.631
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -564.997970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.997970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.818466 (E_RNA)
where:
Base-Base interactions energy: -417.446
where: short stacking energy: -155.470
Base-Backbone interact. energy: -1.238
local terms energy: -147.134648
where:
bonds (distance) C4'-P energy: -25.151
bonds (distance) P-C4' energy: -32.736
flat angles C4'-P-C4' energy: -24.891
flat angles P-C4'-P energy: -19.932
tors. eta vs tors. theta energy: -44.425
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -585.454184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.454184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.327379 (E_RNA)
where:
Base-Base interactions energy: -434.488
where: short stacking energy: -161.279
Base-Backbone interact. energy: -0.001
local terms energy: -151.838760
where:
bonds (distance) C4'-P energy: -20.240
bonds (distance) P-C4' energy: -26.115
flat angles C4'-P-C4' energy: -28.908
flat angles P-C4'-P energy: -25.485
tors. eta vs tors. theta energy: -51.091
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -530.815282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.815282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.688241 (E_RNA)
where:
Base-Base interactions energy: -409.762
where: short stacking energy: -161.078
Base-Backbone interact. energy: -0.402
local terms energy: -121.524721
where:
bonds (distance) C4'-P energy: -19.658
bonds (distance) P-C4' energy: -12.498
flat angles C4'-P-C4' energy: -28.039
flat angles P-C4'-P energy: -21.574
tors. eta vs tors. theta energy: -39.757
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -510.563598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.563598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.241506 (E_RNA)
where:
Base-Base interactions energy: -378.749
where: short stacking energy: -146.887
Base-Backbone interact. energy: -1.099
local terms energy: -134.393320
where:
bonds (distance) C4'-P energy: -25.197
bonds (distance) P-C4' energy: -23.035
flat angles C4'-P-C4' energy: -27.228
flat angles P-C4'-P energy: -16.927
tors. eta vs tors. theta energy: -42.005
Dist. restrs. and SS energy: 3.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -636.285396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.285396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.398117 (E_RNA)
where:
Base-Base interactions energy: -467.781
where: short stacking energy: -179.991
Base-Backbone interact. energy: -0.002
local terms energy: -168.615017
where:
bonds (distance) C4'-P energy: -29.266
bonds (distance) P-C4' energy: -32.241
flat angles C4'-P-C4' energy: -30.898
flat angles P-C4'-P energy: -24.324
tors. eta vs tors. theta energy: -51.886
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -632.244148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.244148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.636973 (E_RNA)
where:
Base-Base interactions energy: -467.365
where: short stacking energy: -181.760
Base-Backbone interact. energy: -0.453
local terms energy: -164.819374
where:
bonds (distance) C4'-P energy: -23.294
bonds (distance) P-C4' energy: -31.547
flat angles C4'-P-C4' energy: -34.747
flat angles P-C4'-P energy: -21.518
tors. eta vs tors. theta energy: -53.714
Dist. restrs. and SS energy: 0.393 (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: 9
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -595.507557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.507557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.880698 (E_RNA)
where:
Base-Base interactions energy: -445.482
where: short stacking energy: -161.355
Base-Backbone interact. energy: -0.062
local terms energy: -150.336589
where:
bonds (distance) C4'-P energy: -27.222
bonds (distance) P-C4' energy: -21.432
flat angles C4'-P-C4' energy: -35.844
flat angles P-C4'-P energy: -24.687
tors. eta vs tors. theta energy: -41.152
Dist. restrs. and SS energy: 0.373 (S_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: 201
Temperature: 1.050000
Total energy: -615.038477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.038477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.311580 (E_RNA)
where:
Base-Base interactions energy: -452.919
where: short stacking energy: -166.443
Base-Backbone interact. energy: -0.292
local terms energy: -162.100515
where:
bonds (distance) C4'-P energy: -21.517
bonds (distance) P-C4' energy: -29.967
flat angles C4'-P-C4' energy: -29.776
flat angles P-C4'-P energy: -26.078
tors. eta vs tors. theta energy: -54.763
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -574.838464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.838464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.237121 (E_RNA)
where:
Base-Base interactions energy: -416.990
where: short stacking energy: -148.510
Base-Backbone interact. energy: -0.526
local terms energy: -157.720526
where:
bonds (distance) C4'-P energy: -33.154
bonds (distance) P-C4' energy: -29.345
flat angles C4'-P-C4' energy: -31.920
flat angles P-C4'-P energy: -19.692
tors. eta vs tors. theta energy: -43.609
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -567.107412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.107412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.715655 (E_RNA)
where:
Base-Base interactions energy: -417.309
where: short stacking energy: -152.475
Base-Backbone interact. energy: 0.889
local terms energy: -151.296136
where:
bonds (distance) C4'-P energy: -24.773
bonds (distance) P-C4' energy: -26.227
flat angles C4'-P-C4' energy: -29.974
flat angles P-C4'-P energy: -29.554
tors. eta vs tors. theta energy: -40.768
Dist. restrs. and SS energy: 0.608 (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: 6
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -571.750057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.750057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.057727 (E_RNA)
where:
Base-Base interactions energy: -425.789
where: short stacking energy: -161.002
Base-Backbone interact. energy: 0.536
local terms energy: -147.804653
where:
bonds (distance) C4'-P energy: -26.195
bonds (distance) P-C4' energy: -21.011
flat angles C4'-P-C4' energy: -34.591
flat angles P-C4'-P energy: -24.275
tors. eta vs tors. theta energy: -41.732
Dist. restrs. and SS energy: 1.308 (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: 201
Temperature: 1.250000
Total energy: -585.457130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.457130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.939085 (E_RNA)
where:
Base-Base interactions energy: -444.940
where: short stacking energy: -167.202
Base-Backbone interact. energy: -0.003
local terms energy: -141.821946
where:
bonds (distance) C4'-P energy: -22.431
bonds (distance) P-C4' energy: -20.402
flat angles C4'-P-C4' energy: -24.625
flat angles P-C4'-P energy: -24.349
tors. eta vs tors. theta energy: -50.014
Dist. restrs. and SS energy: 0.482 (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: 10
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -536.782179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.782179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.280617 (E_RNA)
where:
Base-Base interactions energy: -398.943
where: short stacking energy: -150.633
Base-Backbone interact. energy: -0.286
local terms energy: -139.051353
where:
bonds (distance) C4'-P energy: -22.096
bonds (distance) P-C4' energy: -27.139
flat angles C4'-P-C4' energy: -28.095
flat angles P-C4'-P energy: -20.407
tors. eta vs tors. theta energy: -41.315
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -515.035660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.035660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.812781 (E_RNA)
where:
Base-Base interactions energy: -386.725
where: short stacking energy: -138.551
Base-Backbone interact. energy: 2.029
local terms energy: -132.115894
where:
bonds (distance) C4'-P energy: -25.768
bonds (distance) P-C4' energy: -23.164
flat angles C4'-P-C4' energy: -26.499
flat angles P-C4'-P energy: -18.742
tors. eta vs tors. theta energy: -37.943
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -635.429929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.429929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.783653 (E_RNA)
where:
Base-Base interactions energy: -464.888
where: short stacking energy: -176.419
Base-Backbone interact. energy: -0.211
local terms energy: -170.684630
where:
bonds (distance) C4'-P energy: -29.782
bonds (distance) P-C4' energy: -29.468
flat angles C4'-P-C4' energy: -35.340
flat angles P-C4'-P energy: -25.281
tors. eta vs tors. theta energy: -50.813
Dist. restrs. and SS energy: 0.354 (S_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: 202
Temperature: 0.950000
Total energy: -629.412065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.412065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.602856 (E_RNA)
where:
Base-Base interactions energy: -466.259
where: short stacking energy: -178.875
Base-Backbone interact. energy: -0.076
local terms energy: -163.268124
where:
bonds (distance) C4'-P energy: -28.735
bonds (distance) P-C4' energy: -30.662
flat angles C4'-P-C4' energy: -34.389
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -50.388
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -624.584608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.584608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.705900 (E_RNA)
where:
Base-Base interactions energy: -459.336
where: short stacking energy: -175.767
Base-Backbone interact. energy: -0.003
local terms energy: -165.367435
where:
bonds (distance) C4'-P energy: -25.037
bonds (distance) P-C4' energy: -29.496
flat angles C4'-P-C4' energy: -34.203
flat angles P-C4'-P energy: -24.852
tors. eta vs tors. theta energy: -51.779
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -585.705853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.705853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.008753 (E_RNA)
where:
Base-Base interactions energy: -440.717
where: short stacking energy: -160.643
Base-Backbone interact. energy: -0.416
local terms energy: -144.876212
where:
bonds (distance) C4'-P energy: -29.570
bonds (distance) P-C4' energy: -25.677
flat angles C4'-P-C4' energy: -27.985
flat angles P-C4'-P energy: -21.224
tors. eta vs tors. theta energy: -40.420
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -572.479916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.479916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.172284 (E_RNA)
where:
Base-Base interactions energy: -426.599
where: short stacking energy: -162.200
Base-Backbone interact. energy: 7.309
local terms energy: -153.882629
where:
bonds (distance) C4'-P energy: -27.528
bonds (distance) P-C4' energy: -25.295
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -24.624
tors. eta vs tors. theta energy: -43.397
Dist. restrs. and SS energy: 0.692 (S_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: 202
Temperature: 1.150000
Total energy: -574.181055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.181055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.359796 (E_RNA)
where:
Base-Base interactions energy: -425.341
where: short stacking energy: -154.424
Base-Backbone interact. energy: 0.855
local terms energy: -149.874274
where:
bonds (distance) C4'-P energy: -28.325
bonds (distance) P-C4' energy: -28.107
flat angles C4'-P-C4' energy: -28.960
flat angles P-C4'-P energy: -22.227
tors. eta vs tors. theta energy: -42.255
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -586.048619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.048619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.538599 (E_RNA)
where:
Base-Base interactions energy: -441.992
where: short stacking energy: -170.279
Base-Backbone interact. energy: -0.002
local terms energy: -144.545078
where:
bonds (distance) C4'-P energy: -9.702
bonds (distance) P-C4' energy: -31.748
flat angles C4'-P-C4' energy: -28.675
flat angles P-C4'-P energy: -23.992
tors. eta vs tors. theta energy: -50.427
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -555.713410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.713410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.198928 (E_RNA)
where:
Base-Base interactions energy: -405.423
where: short stacking energy: -147.225
Base-Backbone interact. energy: 1.472
local terms energy: -152.247284
where:
bonds (distance) C4'-P energy: -25.669
bonds (distance) P-C4' energy: -30.159
flat angles C4'-P-C4' energy: -31.407
flat angles P-C4'-P energy: -24.396
tors. eta vs tors. theta energy: -40.616
Dist. restrs. and SS energy: 0.486 (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: 10
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -542.481425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.481425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.888308 (E_RNA)
where:
Base-Base interactions energy: -410.070
where: short stacking energy: -155.846
Base-Backbone interact. energy: -0.005
local terms energy: -132.813534
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -25.211
flat angles C4'-P-C4' energy: -26.007
flat angles P-C4'-P energy: -15.198
tors. eta vs tors. theta energy: -42.559
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -506.978581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.978581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.688653 (E_RNA)
where:
Base-Base interactions energy: -378.411
where: short stacking energy: -140.900
Base-Backbone interact. energy: 1.197
local terms energy: -130.475130
where:
bonds (distance) C4'-P energy: -21.324
bonds (distance) P-C4' energy: -19.801
flat angles C4'-P-C4' energy: -30.924
flat angles P-C4'-P energy: -18.458
tors. eta vs tors. theta energy: -39.968
Dist. restrs. and SS energy: 0.710 (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: 5
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -645.286306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.286306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.417162 (E_RNA)
where:
Base-Base interactions energy: -470.834
where: short stacking energy: -178.920
Base-Backbone interact. energy: -0.001
local terms energy: -174.582838
where:
bonds (distance) C4'-P energy: -28.569
bonds (distance) P-C4' energy: -32.856
flat angles C4'-P-C4' energy: -36.634
flat angles P-C4'-P energy: -25.949
tors. eta vs tors. theta energy: -50.574
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -633.475444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.475444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.537437 (E_RNA)
where:
Base-Base interactions energy: -470.248
where: short stacking energy: -179.281
Base-Backbone interact. energy: -0.000
local terms energy: -163.289350
where:
bonds (distance) C4'-P energy: -28.269
bonds (distance) P-C4' energy: -25.590
flat angles C4'-P-C4' energy: -32.982
flat angles P-C4'-P energy: -23.950
tors. eta vs tors. theta energy: -52.498
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -617.765203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.765203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.115172 (E_RNA)
where:
Base-Base interactions energy: -452.513
where: short stacking energy: -174.440
Base-Backbone interact. energy: 0.289
local terms energy: -165.891230
where:
bonds (distance) C4'-P energy: -26.886
bonds (distance) P-C4' energy: -33.158
flat angles C4'-P-C4' energy: -31.124
flat angles P-C4'-P energy: -24.508
tors. eta vs tors. theta energy: -50.215
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -586.055669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.055669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.294460 (E_RNA)
where:
Base-Base interactions energy: -434.936
where: short stacking energy: -163.266
Base-Backbone interact. energy: -0.373
local terms energy: -150.986033
where:
bonds (distance) C4'-P energy: -28.844
bonds (distance) P-C4' energy: -26.480
flat angles C4'-P-C4' energy: -33.189
flat angles P-C4'-P energy: -18.546
tors. eta vs tors. theta energy: -43.926
Dist. restrs. and SS energy: 0.239 (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: 9
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -579.238203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.238203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.726275 (E_RNA)
where:
Base-Base interactions energy: -427.203
where: short stacking energy: -150.025
Base-Backbone interact. energy: 0.156
local terms energy: -152.679931
where:
bonds (distance) C4'-P energy: -29.892
bonds (distance) P-C4' energy: -24.806
flat angles C4'-P-C4' energy: -35.014
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: -41.317
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -597.976676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.976676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.496891 (E_RNA)
where:
Base-Base interactions energy: -435.593
where: short stacking energy: -164.179
Base-Backbone interact. energy: -0.001
local terms energy: -163.604982
where:
bonds (distance) C4'-P energy: -32.728
bonds (distance) P-C4' energy: -26.185
flat angles C4'-P-C4' energy: -28.624
flat angles P-C4'-P energy: -27.153
tors. eta vs tors. theta energy: -48.915
Dist. restrs. and SS energy: 0.520 (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: 3
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -567.415901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.415901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.795971 (E_RNA)
where:
Base-Base interactions energy: -410.494
where: short stacking energy: -146.539
Base-Backbone interact. energy: -0.972
local terms energy: -156.329917
where:
bonds (distance) C4'-P energy: -26.909
bonds (distance) P-C4' energy: -26.799
flat angles C4'-P-C4' energy: -35.959
flat angles P-C4'-P energy: -21.922
tors. eta vs tors. theta energy: -44.741
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -563.537871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.537871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.153101 (E_RNA)
where:
Base-Base interactions energy: -427.709
where: short stacking energy: -158.199
Base-Backbone interact. energy: -0.032
local terms energy: -136.412094
where:
bonds (distance) C4'-P energy: -24.850
bonds (distance) P-C4' energy: -25.539
flat angles C4'-P-C4' energy: -25.783
flat angles P-C4'-P energy: -21.110
tors. eta vs tors. theta energy: -39.129
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -554.354089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.354089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.040419 (E_RNA)
where:
Base-Base interactions energy: -401.114
where: short stacking energy: -146.425
Base-Backbone interact. energy: -0.403
local terms energy: -153.523556
where:
bonds (distance) C4'-P energy: -31.274
bonds (distance) P-C4' energy: -21.381
flat angles C4'-P-C4' energy: -35.925
flat angles P-C4'-P energy: -21.686
tors. eta vs tors. theta energy: -43.257
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -514.697508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.697508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.501942 (E_RNA)
where:
Base-Base interactions energy: -380.618
where: short stacking energy: -136.712
Base-Backbone interact. energy: 1.110
local terms energy: -135.993887
where:
bonds (distance) C4'-P energy: -19.629
bonds (distance) P-C4' energy: -25.768
flat angles C4'-P-C4' energy: -28.457
flat angles P-C4'-P energy: -19.090
tors. eta vs tors. theta energy: -43.050
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -643.586855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.586855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.677428 (E_RNA)
where:
Base-Base interactions energy: -473.503
where: short stacking energy: -182.224
Base-Backbone interact. energy: -0.042
local terms energy: -170.133046
where:
bonds (distance) C4'-P energy: -24.594
bonds (distance) P-C4' energy: -30.983
flat angles C4'-P-C4' energy: -34.293
flat angles P-C4'-P energy: -27.416
tors. eta vs tors. theta energy: -52.847
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -635.489012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.489012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.748377 (E_RNA)
where:
Base-Base interactions energy: -465.489
where: short stacking energy: -177.993
Base-Backbone interact. energy: -0.001
local terms energy: -170.258399
where:
bonds (distance) C4'-P energy: -26.373
bonds (distance) P-C4' energy: -31.169
flat angles C4'-P-C4' energy: -32.495
flat angles P-C4'-P energy: -25.919
tors. eta vs tors. theta energy: -54.302
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -624.560011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.560011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.717985 (E_RNA)
where:
Base-Base interactions energy: -458.972
where: short stacking energy: -175.068
Base-Backbone interact. energy: -0.217
local terms energy: -165.529132
where:
bonds (distance) C4'-P energy: -26.256
bonds (distance) P-C4' energy: -24.409
flat angles C4'-P-C4' energy: -34.677
flat angles P-C4'-P energy: -24.937
tors. eta vs tors. theta energy: -55.249
Dist. restrs. and SS energy: 0.158 (S_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: 204
Temperature: 1.050000
Total energy: -589.777475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.777475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.351059 (E_RNA)
where:
Base-Base interactions energy: -436.467
where: short stacking energy: -158.808
Base-Backbone interact. energy: 1.206
local terms energy: -155.090767
where:
bonds (distance) C4'-P energy: -26.368
bonds (distance) P-C4' energy: -27.447
flat angles C4'-P-C4' energy: -31.374
flat angles P-C4'-P energy: -26.138
tors. eta vs tors. theta energy: -43.764
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -603.446001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.446001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.805198 (E_RNA)
where:
Base-Base interactions energy: -457.174
where: short stacking energy: -173.703
Base-Backbone interact. energy: -0.002
local terms energy: -146.629866
where:
bonds (distance) C4'-P energy: -23.461
bonds (distance) P-C4' energy: -21.711
flat angles C4'-P-C4' energy: -28.930
flat angles P-C4'-P energy: -20.851
tors. eta vs tors. theta energy: -51.676
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -558.984223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.984223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.708887 (E_RNA)
where:
Base-Base interactions energy: -417.924
where: short stacking energy: -155.565
Base-Backbone interact. energy: 1.830
local terms energy: -143.615351
where:
bonds (distance) C4'-P energy: -19.645
bonds (distance) P-C4' energy: -24.290
flat angles C4'-P-C4' energy: -32.865
flat angles P-C4'-P energy: -26.124
tors. eta vs tors. theta energy: -40.690
Dist. restrs. and SS energy: 0.725 (S_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: 204
Temperature: 1.200000
Total energy: -576.161480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.161480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.893721 (E_RNA)
where:
Base-Base interactions energy: -423.547
where: short stacking energy: -152.553
Base-Backbone interact. energy: -1.679
local terms energy: -151.667430
where:
bonds (distance) C4'-P energy: -26.419
bonds (distance) P-C4' energy: -25.674
flat angles C4'-P-C4' energy: -31.307
flat angles P-C4'-P energy: -25.303
tors. eta vs tors. theta energy: -42.964
Dist. restrs. and SS energy: 0.732 (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: 10
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -564.030919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.030919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.209687 (E_RNA)
where:
Base-Base interactions energy: -416.037
where: short stacking energy: -155.550
Base-Backbone interact. energy: 2.229
local terms energy: -150.402450
where:
bonds (distance) C4'-P energy: -32.629
bonds (distance) P-C4' energy: -20.764
flat angles C4'-P-C4' energy: -29.425
flat angles P-C4'-P energy: -23.999
tors. eta vs tors. theta energy: -43.586
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -536.566318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.566318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.117254 (E_RNA)
where:
Base-Base interactions energy: -401.413
where: short stacking energy: -153.326
Base-Backbone interact. energy: -1.913
local terms energy: -133.791180
where:
bonds (distance) C4'-P energy: -22.803
bonds (distance) P-C4' energy: -28.023
flat angles C4'-P-C4' energy: -26.264
flat angles P-C4'-P energy: -16.210
tors. eta vs tors. theta energy: -40.491
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -510.400677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.400677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.204861 (E_RNA)
where:
Base-Base interactions energy: -385.933
where: short stacking energy: -141.193
Base-Backbone interact. energy: -0.220
local terms energy: -126.052095
where:
bonds (distance) C4'-P energy: -19.976
bonds (distance) P-C4' energy: -20.364
flat angles C4'-P-C4' energy: -20.363
flat angles P-C4'-P energy: -21.956
tors. eta vs tors. theta energy: -43.394
Dist. restrs. and SS energy: 1.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -638.348966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.348966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.616431 (E_RNA)
where:
Base-Base interactions energy: -461.798
where: short stacking energy: -174.540
Base-Backbone interact. energy: -0.002
local terms energy: -176.817100
where:
bonds (distance) C4'-P energy: -31.037
bonds (distance) P-C4' energy: -30.540
flat angles C4'-P-C4' energy: -35.540
flat angles P-C4'-P energy: -25.674
tors. eta vs tors. theta energy: -54.025
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -628.443453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.443453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.709446 (E_RNA)
where:
Base-Base interactions energy: -471.164
where: short stacking energy: -183.944
Base-Backbone interact. energy: -0.059
local terms energy: -157.486992
where:
bonds (distance) C4'-P energy: -18.354
bonds (distance) P-C4' energy: -27.235
flat angles C4'-P-C4' energy: -33.679
flat angles P-C4'-P energy: -26.413
tors. eta vs tors. theta energy: -51.806
Dist. restrs. and SS energy: 0.266 (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: 2
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -625.243242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.243242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.421728 (E_RNA)
where:
Base-Base interactions energy: -455.157
where: short stacking energy: -175.554
Base-Backbone interact. energy: -0.007
local terms energy: -170.257604
where:
bonds (distance) C4'-P energy: -32.124
bonds (distance) P-C4' energy: -28.725
flat angles C4'-P-C4' energy: -32.538
flat angles P-C4'-P energy: -23.562
tors. eta vs tors. theta energy: -53.309
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -618.582756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.582756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.839568 (E_RNA)
where:
Base-Base interactions energy: -450.146
where: short stacking energy: -172.713
Base-Backbone interact. energy: -0.001
local terms energy: -168.693069
where:
bonds (distance) C4'-P energy: -29.317
bonds (distance) P-C4' energy: -29.219
flat angles C4'-P-C4' energy: -33.735
flat angles P-C4'-P energy: -25.974
tors. eta vs tors. theta energy: -50.447
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -587.172412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.172412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.679706 (E_RNA)
where:
Base-Base interactions energy: -445.477
where: short stacking energy: -164.070
Base-Backbone interact. energy: 1.790
local terms energy: -144.992561
where:
bonds (distance) C4'-P energy: -23.240
bonds (distance) P-C4' energy: -20.956
flat angles C4'-P-C4' energy: -33.185
flat angles P-C4'-P energy: -22.741
tors. eta vs tors. theta energy: -44.870
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -558.406215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.406215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.562790 (E_RNA)
where:
Base-Base interactions energy: -417.989
where: short stacking energy: -148.176
Base-Backbone interact. energy: 0.341
local terms energy: -140.914843
where:
bonds (distance) C4'-P energy: -26.534
bonds (distance) P-C4' energy: -22.662
flat angles C4'-P-C4' energy: -28.831
flat angles P-C4'-P energy: -18.680
tors. eta vs tors. theta energy: -44.208
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -559.776233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.776233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.413538 (E_RNA)
where:
Base-Base interactions energy: -430.211
where: short stacking energy: -162.747
Base-Backbone interact. energy: 4.292
local terms energy: -134.494502
where:
bonds (distance) C4'-P energy: -23.550
bonds (distance) P-C4' energy: -24.144
flat angles C4'-P-C4' energy: -27.905
flat angles P-C4'-P energy: -20.399
tors. eta vs tors. theta energy: -38.497
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -547.552212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.552212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.039249 (E_RNA)
where:
Base-Base interactions energy: -394.846
where: short stacking energy: -144.554
Base-Backbone interact. energy: -0.792
local terms energy: -152.401291
where:
bonds (distance) C4'-P energy: -28.885
bonds (distance) P-C4' energy: -25.899
flat angles C4'-P-C4' energy: -34.082
flat angles P-C4'-P energy: -20.988
tors. eta vs tors. theta energy: -42.547
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -540.934480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.934480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.312248 (E_RNA)
where:
Base-Base interactions energy: -407.937
where: short stacking energy: -150.240
Base-Backbone interact. energy: 0.136
local terms energy: -133.510868
where:
bonds (distance) C4'-P energy: -23.341
bonds (distance) P-C4' energy: -17.901
flat angles C4'-P-C4' energy: -29.590
flat angles P-C4'-P energy: -24.302
tors. eta vs tors. theta energy: -38.376
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -512.564629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.564629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.404454 (E_RNA)
where:
Base-Base interactions energy: -375.256
where: short stacking energy: -137.784
Base-Backbone interact. energy: 2.770
local terms energy: -140.917890
where:
bonds (distance) C4'-P energy: -28.179
bonds (distance) P-C4' energy: -30.019
flat angles C4'-P-C4' energy: -26.596
flat angles P-C4'-P energy: -19.632
tors. eta vs tors. theta energy: -36.491
Dist. restrs. and SS energy: 0.840 (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: 5
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -643.663891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.663891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.990377 (E_RNA)
where:
Base-Base interactions energy: -470.507
where: short stacking energy: -180.938
Base-Backbone interact. energy: -0.001
local terms energy: -173.481923
where:
bonds (distance) C4'-P energy: -32.367
bonds (distance) P-C4' energy: -27.209
flat angles C4'-P-C4' energy: -35.588
flat angles P-C4'-P energy: -27.007
tors. eta vs tors. theta energy: -51.311
Dist. restrs. and SS energy: 0.326 (S_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: 206
Temperature: 0.950000
Total energy: -634.583523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.583523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.524461 (E_RNA)
where:
Base-Base interactions energy: -452.854
where: short stacking energy: -174.618
Base-Backbone interact. energy: -0.045
local terms energy: -182.626159
where:
bonds (distance) C4'-P energy: -32.542
bonds (distance) P-C4' energy: -32.750
flat angles C4'-P-C4' energy: -34.615
flat angles P-C4'-P energy: -28.250
tors. eta vs tors. theta energy: -54.470
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -626.982686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.982686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.205357 (E_RNA)
where:
Base-Base interactions energy: -462.198
where: short stacking energy: -178.568
Base-Backbone interact. energy: -0.413
local terms energy: -164.594707
where:
bonds (distance) C4'-P energy: -24.837
bonds (distance) P-C4' energy: -29.112
flat angles C4'-P-C4' energy: -33.748
flat angles P-C4'-P energy: -24.170
tors. eta vs tors. theta energy: -52.727
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -615.385572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.385572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.083061 (E_RNA)
where:
Base-Base interactions energy: -452.075
where: short stacking energy: -170.863
Base-Backbone interact. energy: -0.001
local terms energy: -164.006769
where:
bonds (distance) C4'-P energy: -25.509
bonds (distance) P-C4' energy: -34.660
flat angles C4'-P-C4' energy: -28.435
flat angles P-C4'-P energy: -23.967
tors. eta vs tors. theta energy: -51.436
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -570.129272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.129272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.587828 (E_RNA)
where:
Base-Base interactions energy: -417.141
where: short stacking energy: -153.197
Base-Backbone interact. energy: 3.436
local terms energy: -156.883404
where:
bonds (distance) C4'-P energy: -28.688
bonds (distance) P-C4' energy: -26.747
flat angles C4'-P-C4' energy: -33.303
flat angles P-C4'-P energy: -25.520
tors. eta vs tors. theta energy: -42.626
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -589.412856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.412856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.873378 (E_RNA)
where:
Base-Base interactions energy: -432.873
where: short stacking energy: -166.584
Base-Backbone interact. energy: 6.687
local terms energy: -163.686944
where:
bonds (distance) C4'-P energy: -25.001
bonds (distance) P-C4' energy: -29.438
flat angles C4'-P-C4' energy: -34.972
flat angles P-C4'-P energy: -27.557
tors. eta vs tors. theta energy: -46.718
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -553.220289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.220289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.799294 (E_RNA)
where:
Base-Base interactions energy: -424.692
where: short stacking energy: -160.924
Base-Backbone interact. energy: 0.648
local terms energy: -129.755303
where:
bonds (distance) C4'-P energy: -15.360
bonds (distance) P-C4' energy: -25.769
flat angles C4'-P-C4' energy: -31.417
flat angles P-C4'-P energy: -15.738
tors. eta vs tors. theta energy: -41.472
Dist. restrs. and SS energy: 0.579 (S_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: -563.868309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.868309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.704416 (E_RNA)
where:
Base-Base interactions energy: -424.030
where: short stacking energy: -160.085
Base-Backbone interact. energy: -0.176
local terms energy: -140.498976
where:
bonds (distance) C4'-P energy: -23.259
bonds (distance) P-C4' energy: -20.790
flat angles C4'-P-C4' energy: -31.646
flat angles P-C4'-P energy: -23.380
tors. eta vs tors. theta energy: -41.424
Dist. restrs. and SS energy: 0.836 (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: 10
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -554.583758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.583758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.494858 (E_RNA)
where:
Base-Base interactions energy: -410.788
where: short stacking energy: -158.171
Base-Backbone interact. energy: -1.272
local terms energy: -143.434996
where:
bonds (distance) C4'-P energy: -27.247
bonds (distance) P-C4' energy: -24.069
flat angles C4'-P-C4' energy: -32.482
flat angles P-C4'-P energy: -18.338
tors. eta vs tors. theta energy: -41.299
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -500.044446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.044446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.426100 (E_RNA)
where:
Base-Base interactions energy: -370.386
where: short stacking energy: -139.936
Base-Backbone interact. energy: 1.683
local terms energy: -133.723862
where:
bonds (distance) C4'-P energy: -22.797
bonds (distance) P-C4' energy: -29.125
flat angles C4'-P-C4' energy: -25.386
flat angles P-C4'-P energy: -15.209
tors. eta vs tors. theta energy: -41.207
Dist. restrs. and SS energy: 2.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -651.407929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.407929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.504645 (E_RNA)
where:
Base-Base interactions energy: -474.265
where: short stacking energy: -184.215
Base-Backbone interact. energy: -0.000
local terms energy: -177.239836
where:
bonds (distance) C4'-P energy: -31.068
bonds (distance) P-C4' energy: -30.923
flat angles C4'-P-C4' energy: -34.332
flat angles P-C4'-P energy: -27.703
tors. eta vs tors. theta energy: -53.213
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -637.785599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.785599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.117631 (E_RNA)
where:
Base-Base interactions energy: -466.259
where: short stacking energy: -177.801
Base-Backbone interact. energy: -0.000
local terms energy: -171.857869
where:
bonds (distance) C4'-P energy: -26.678
bonds (distance) P-C4' energy: -26.616
flat angles C4'-P-C4' energy: -36.935
flat angles P-C4'-P energy: -28.113
tors. eta vs tors. theta energy: -53.515
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -634.070768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.070768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.272254 (E_RNA)
where:
Base-Base interactions energy: -465.413
where: short stacking energy: -179.756
Base-Backbone interact. energy: -0.001
local terms energy: -168.857862
where:
bonds (distance) C4'-P energy: -28.042
bonds (distance) P-C4' energy: -31.037
flat angles C4'-P-C4' energy: -34.069
flat angles P-C4'-P energy: -23.654
tors. eta vs tors. theta energy: -52.056
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -586.460692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.460692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.889691 (E_RNA)
where:
Base-Base interactions energy: -438.796
where: short stacking energy: -161.460
Base-Backbone interact. energy: 0.527
local terms energy: -148.620675
where:
bonds (distance) C4'-P energy: -25.016
bonds (distance) P-C4' energy: -25.877
flat angles C4'-P-C4' energy: -34.636
flat angles P-C4'-P energy: -21.901
tors. eta vs tors. theta energy: -41.190
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -612.386005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.386005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.730466 (E_RNA)
where:
Base-Base interactions energy: -459.069
where: short stacking energy: -183.007
Base-Backbone interact. energy: -0.003
local terms energy: -153.658287
where:
bonds (distance) C4'-P energy: -25.032
bonds (distance) P-C4' energy: -23.561
flat angles C4'-P-C4' energy: -30.140
flat angles P-C4'-P energy: -23.109
tors. eta vs tors. theta energy: -51.815
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -575.107098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.107098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.476583 (E_RNA)
where:
Base-Base interactions energy: -431.813
where: short stacking energy: -161.263
Base-Backbone interact. energy: 1.167
local terms energy: -144.830769
where:
bonds (distance) C4'-P energy: -28.696
bonds (distance) P-C4' energy: -20.530
flat angles C4'-P-C4' energy: -32.441
flat angles P-C4'-P energy: -22.325
tors. eta vs tors. theta energy: -40.839
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -556.354837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.354837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.207098 (E_RNA)
where:
Base-Base interactions energy: -408.628
where: short stacking energy: -154.556
Base-Backbone interact. energy: -0.113
local terms energy: -148.465695
where:
bonds (distance) C4'-P energy: -24.071
bonds (distance) P-C4' energy: -25.548
flat angles C4'-P-C4' energy: -31.356
flat angles P-C4'-P energy: -23.908
tors. eta vs tors. theta energy: -43.583
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -547.821999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.821999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.857582 (E_RNA)
where:
Base-Base interactions energy: -395.461
where: short stacking energy: -151.716
Base-Backbone interact. energy: -0.464
local terms energy: -152.933047
where:
bonds (distance) C4'-P energy: -30.968
bonds (distance) P-C4' energy: -33.852
flat angles C4'-P-C4' energy: -24.660
flat angles P-C4'-P energy: -21.222
tors. eta vs tors. theta energy: -42.231
Dist. restrs. and SS energy: 1.036 (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: 6
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -550.193241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.193241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.869334 (E_RNA)
where:
Base-Base interactions energy: -414.693
where: short stacking energy: -156.198
Base-Backbone interact. energy: 1.486
local terms energy: -137.662740
where:
bonds (distance) C4'-P energy: -26.466
bonds (distance) P-C4' energy: -19.519
flat angles C4'-P-C4' energy: -30.309
flat angles P-C4'-P energy: -18.782
tors. eta vs tors. theta energy: -42.587
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -489.921991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.921991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.995465 (E_RNA)
where:
Base-Base interactions energy: -363.668
where: short stacking energy: -134.510
Base-Backbone interact. energy: -0.146
local terms energy: -128.181727
where:
bonds (distance) C4'-P energy: -20.660
bonds (distance) P-C4' energy: -19.375
flat angles C4'-P-C4' energy: -31.786
flat angles P-C4'-P energy: -20.245
tors. eta vs tors. theta energy: -36.115
Dist. restrs. and SS energy: 2.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -644.412376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.412376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.465015 (E_RNA)
where:
Base-Base interactions energy: -470.980
where: short stacking energy: -181.757
Base-Backbone interact. energy: -0.003
local terms energy: -173.482887
where:
bonds (distance) C4'-P energy: -27.958
bonds (distance) P-C4' energy: -29.627
flat angles C4'-P-C4' energy: -38.441
flat angles P-C4'-P energy: -26.101
tors. eta vs tors. theta energy: -51.356
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -626.757787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.757787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.145377 (E_RNA)
where:
Base-Base interactions energy: -456.328
where: short stacking energy: -173.706
Base-Backbone interact. energy: -0.003
local terms energy: -170.813776
where:
bonds (distance) C4'-P energy: -30.692
bonds (distance) P-C4' energy: -31.076
flat angles C4'-P-C4' energy: -32.060
flat angles P-C4'-P energy: -21.287
tors. eta vs tors. theta energy: -55.699
Dist. restrs. and SS energy: 0.388 (S_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: 208
Temperature: 1.000000
Total energy: -625.416616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.416616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.563121 (E_RNA)
where:
Base-Base interactions energy: -453.507
where: short stacking energy: -173.056
Base-Backbone interact. energy: -0.002
local terms energy: -172.054288
where:
bonds (distance) C4'-P energy: -28.001
bonds (distance) P-C4' energy: -27.257
flat angles C4'-P-C4' energy: -35.508
flat angles P-C4'-P energy: -29.394
tors. eta vs tors. theta energy: -51.895
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -589.605503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.605503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.017470 (E_RNA)
where:
Base-Base interactions energy: -445.302
where: short stacking energy: -164.966
Base-Backbone interact. energy: 4.100
local terms energy: -148.814673
where:
bonds (distance) C4'-P energy: -21.644
bonds (distance) P-C4' energy: -25.068
flat angles C4'-P-C4' energy: -32.926
flat angles P-C4'-P energy: -25.176
tors. eta vs tors. theta energy: -44.001
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -575.576930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.576930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.050182 (E_RNA)
where:
Base-Base interactions energy: -437.341
where: short stacking energy: -161.267
Base-Backbone interact. energy: 2.069
local terms energy: -140.778008
where:
bonds (distance) C4'-P energy: -23.421
bonds (distance) P-C4' energy: -21.020
flat angles C4'-P-C4' energy: -33.545
flat angles P-C4'-P energy: -19.158
tors. eta vs tors. theta energy: -43.635
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -603.185536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.185536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.476973 (E_RNA)
where:
Base-Base interactions energy: -456.687
where: short stacking energy: -171.922
Base-Backbone interact. energy: -0.038
local terms energy: -146.751941
where:
bonds (distance) C4'-P energy: -19.152
bonds (distance) P-C4' energy: -25.150
flat angles C4'-P-C4' energy: -31.117
flat angles P-C4'-P energy: -20.717
tors. eta vs tors. theta energy: -50.615
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -550.918041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.918041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.004599 (E_RNA)
where:
Base-Base interactions energy: -412.736
where: short stacking energy: -149.171
Base-Backbone interact. energy: 0.348
local terms energy: -139.617200
where:
bonds (distance) C4'-P energy: -24.546
bonds (distance) P-C4' energy: -27.261
flat angles C4'-P-C4' energy: -30.898
flat angles P-C4'-P energy: -15.629
tors. eta vs tors. theta energy: -41.284
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -570.464771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.464771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.958724 (E_RNA)
where:
Base-Base interactions energy: -430.097
where: short stacking energy: -155.446
Base-Backbone interact. energy: -0.336
local terms energy: -140.525761
where:
bonds (distance) C4'-P energy: -23.632
bonds (distance) P-C4' energy: -21.953
flat angles C4'-P-C4' energy: -32.184
flat angles P-C4'-P energy: -19.899
tors. eta vs tors. theta energy: -42.857
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -501.123464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.123464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.617773 (E_RNA)
where:
Base-Base interactions energy: -377.139
where: short stacking energy: -134.456
Base-Backbone interact. energy: -0.213
local terms energy: -125.266227
where:
bonds (distance) C4'-P energy: -22.526
bonds (distance) P-C4' energy: -23.605
flat angles C4'-P-C4' energy: -22.648
flat angles P-C4'-P energy: -18.938
tors. eta vs tors. theta energy: -37.548
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -536.660519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.660519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.113030 (E_RNA)
where:
Base-Base interactions energy: -394.285
where: short stacking energy: -147.033
Base-Backbone interact. energy: -0.964
local terms energy: -143.863740
where:
bonds (distance) C4'-P energy: -28.846
bonds (distance) P-C4' energy: -22.137
flat angles C4'-P-C4' energy: -28.077
flat angles P-C4'-P energy: -20.074
tors. eta vs tors. theta energy: -44.730
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -639.839213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.839213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.305008 (E_RNA)
where:
Base-Base interactions energy: -463.618
where: short stacking energy: -180.104
Base-Backbone interact. energy: -0.001
local terms energy: -176.686299
where:
bonds (distance) C4'-P energy: -32.902
bonds (distance) P-C4' energy: -31.103
flat angles C4'-P-C4' energy: -31.631
flat angles P-C4'-P energy: -26.225
tors. eta vs tors. theta energy: -54.826
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -631.074171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.074171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.363588 (E_RNA)
where:
Base-Base interactions energy: -461.446
where: short stacking energy: -179.661
Base-Backbone interact. energy: -0.000
local terms energy: -169.917554
where:
bonds (distance) C4'-P energy: -28.016
bonds (distance) P-C4' energy: -30.155
flat angles C4'-P-C4' energy: -34.128
flat angles P-C4'-P energy: -24.245
tors. eta vs tors. theta energy: -53.374
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -621.476913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.476913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.958554 (E_RNA)
where:
Base-Base interactions energy: -456.799
where: short stacking energy: -176.463
Base-Backbone interact. energy: -0.041
local terms energy: -165.118576
where:
bonds (distance) C4'-P energy: -26.516
bonds (distance) P-C4' energy: -26.552
flat angles C4'-P-C4' energy: -33.563
flat angles P-C4'-P energy: -26.460
tors. eta vs tors. theta energy: -52.028
Dist. restrs. and SS energy: 0.482 (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: 3
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -569.431176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.431176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.727458 (E_RNA)
where:
Base-Base interactions energy: -432.008
where: short stacking energy: -159.118
Base-Backbone interact. energy: -1.312
local terms energy: -136.406819
where:
bonds (distance) C4'-P energy: -23.595
bonds (distance) P-C4' energy: -23.902
flat angles C4'-P-C4' energy: -29.537
flat angles P-C4'-P energy: -17.857
tors. eta vs tors. theta energy: -41.515
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -582.995687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.995687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.690267 (E_RNA)
where:
Base-Base interactions energy: -430.251
where: short stacking energy: -155.558
Base-Backbone interact. energy: 7.204
local terms energy: -160.643701
where:
bonds (distance) C4'-P energy: -24.848
bonds (distance) P-C4' energy: -33.365
flat angles C4'-P-C4' energy: -32.081
flat angles P-C4'-P energy: -27.275
tors. eta vs tors. theta energy: -43.074
Dist. restrs. and SS energy: 0.695 (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: 4
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -606.061212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.061212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.389552 (E_RNA)
where:
Base-Base interactions energy: -451.306
where: short stacking energy: -172.667
Base-Backbone interact. energy: -0.042
local terms energy: -155.041869
where:
bonds (distance) C4'-P energy: -26.054
bonds (distance) P-C4' energy: -25.974
flat angles C4'-P-C4' energy: -33.423
flat angles P-C4'-P energy: -19.050
tors. eta vs tors. theta energy: -50.540
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -562.954742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.954742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.740655 (E_RNA)
where:
Base-Base interactions energy: -430.670
where: short stacking energy: -158.364
Base-Backbone interact. energy: 1.028
local terms energy: -134.098552
where:
bonds (distance) C4'-P energy: -20.179
bonds (distance) P-C4' energy: -27.299
flat angles C4'-P-C4' energy: -29.600
flat angles P-C4'-P energy: -17.495
tors. eta vs tors. theta energy: -39.525
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -548.446740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.446740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.590302 (E_RNA)
where:
Base-Base interactions energy: -410.552
where: short stacking energy: -146.409
Base-Backbone interact. energy: 0.032
local terms energy: -138.070767
where:
bonds (distance) C4'-P energy: -21.596
bonds (distance) P-C4' energy: -20.930
flat angles C4'-P-C4' energy: -27.197
flat angles P-C4'-P energy: -26.231
tors. eta vs tors. theta energy: -42.116
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -497.558253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.558253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.832606 (E_RNA)
where:
Base-Base interactions energy: -366.972
where: short stacking energy: -130.815
Base-Backbone interact. energy: 0.093
local terms energy: -132.953419
where:
bonds (distance) C4'-P energy: -21.782
bonds (distance) P-C4' energy: -30.266
flat angles C4'-P-C4' energy: -25.524
flat angles P-C4'-P energy: -16.669
tors. eta vs tors. theta energy: -38.712
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -518.241786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.241786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.813173 (E_RNA)
where:
Base-Base interactions energy: -405.919
where: short stacking energy: -145.505
Base-Backbone interact. energy: 3.017
local terms energy: -115.911042
where:
bonds (distance) C4'-P energy: -23.223
bonds (distance) P-C4' energy: -18.440
flat angles C4'-P-C4' energy: -25.163
flat angles P-C4'-P energy: -11.682
tors. eta vs tors. theta energy: -37.404
Dist. restrs. and SS energy: 0.571 (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: 8
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -650.765045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.765045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.060862 (E_RNA)
where:
Base-Base interactions energy: -468.643
where: short stacking energy: -180.924
Base-Backbone interact. energy: -0.000
local terms energy: -182.417349
where:
bonds (distance) C4'-P energy: -34.153
bonds (distance) P-C4' energy: -31.788
flat angles C4'-P-C4' energy: -33.580
flat angles P-C4'-P energy: -29.021
tors. eta vs tors. theta energy: -53.876
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -632.017922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.017922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.342917 (E_RNA)
where:
Base-Base interactions energy: -456.890
where: short stacking energy: -172.119
Base-Backbone interact. energy: -0.000
local terms energy: -175.452740
where:
bonds (distance) C4'-P energy: -30.108
bonds (distance) P-C4' energy: -32.473
flat angles C4'-P-C4' energy: -33.013
flat angles P-C4'-P energy: -28.912
tors. eta vs tors. theta energy: -50.947
Dist. restrs. and SS energy: 0.325 (S_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: 210
Temperature: 1.000000
Total energy: -626.371949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.371949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.187063 (E_RNA)
where:
Base-Base interactions energy: -454.339
where: short stacking energy: -176.857
Base-Backbone interact. energy: -0.206
local terms energy: -172.642020
where:
bonds (distance) C4'-P energy: -30.135
bonds (distance) P-C4' energy: -33.305
flat angles C4'-P-C4' energy: -33.313
flat angles P-C4'-P energy: -26.078
tors. eta vs tors. theta energy: -49.811
Dist. restrs. and SS energy: 0.815 (S_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: 210
Temperature: 1.050000
Total energy: -583.347420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.347420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.695350 (E_RNA)
where:
Base-Base interactions energy: -435.676
where: short stacking energy: -163.589
Base-Backbone interact. energy: -0.588
local terms energy: -147.432106
where:
bonds (distance) C4'-P energy: -22.999
bonds (distance) P-C4' energy: -23.415
flat angles C4'-P-C4' energy: -29.869
flat angles P-C4'-P energy: -27.326
tors. eta vs tors. theta energy: -43.822
Dist. restrs. and SS energy: 0.348 (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: 4
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -613.790090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.790090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.000695 (E_RNA)
where:
Base-Base interactions energy: -445.415
where: short stacking energy: -170.259
Base-Backbone interact. energy: -0.060
local terms energy: -168.525829
where:
bonds (distance) C4'-P energy: -30.911
bonds (distance) P-C4' energy: -27.050
flat angles C4'-P-C4' energy: -32.581
flat angles P-C4'-P energy: -25.515
tors. eta vs tors. theta energy: -52.469
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -572.052243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.052243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.735860 (E_RNA)
where:
Base-Base interactions energy: -426.773
where: short stacking energy: -157.652
Base-Backbone interact. energy: -0.485
local terms energy: -145.477538
where:
bonds (distance) C4'-P energy: -17.079
bonds (distance) P-C4' energy: -28.686
flat angles C4'-P-C4' energy: -31.577
flat angles P-C4'-P energy: -25.146
tors. eta vs tors. theta energy: -42.989
Dist. restrs. and SS energy: 0.684 (S_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: 210
Temperature: 1.200000
Total energy: -578.153718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.153718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.764855 (E_RNA)
where:
Base-Base interactions energy: -437.163
where: short stacking energy: -159.532
Base-Backbone interact. energy: -0.709
local terms energy: -140.893491
where:
bonds (distance) C4'-P energy: -21.710
bonds (distance) P-C4' energy: -25.285
flat angles C4'-P-C4' energy: -34.361
flat angles P-C4'-P energy: -18.746
tors. eta vs tors. theta energy: -40.792
Dist. restrs. and SS energy: 0.611 (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: 210
Temperature: 1.250000
Total energy: -560.215468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.215468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.815203 (E_RNA)
where:
Base-Base interactions energy: -416.125
where: short stacking energy: -156.499
Base-Backbone interact. energy: 1.284
local terms energy: -145.974550
where:
bonds (distance) C4'-P energy: -17.047
bonds (distance) P-C4' energy: -31.036
flat angles C4'-P-C4' energy: -29.087
flat angles P-C4'-P energy: -25.227
tors. eta vs tors. theta energy: -43.577
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -520.445028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.445028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.053056 (E_RNA)
where:
Base-Base interactions energy: -397.614
where: short stacking energy: -143.356
Base-Backbone interact. energy: 0.582
local terms energy: -125.108340
where:
bonds (distance) C4'-P energy: -23.050
bonds (distance) P-C4' energy: -23.491
flat angles C4'-P-C4' energy: -19.024
flat angles P-C4'-P energy: -18.939
tors. eta vs tors. theta energy: -40.604
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -476.031988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.031988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.981117 (E_RNA)
where:
Base-Base interactions energy: -371.884
where: short stacking energy: -133.887
Base-Backbone interact. energy: 3.383
local terms energy: -111.479757
where:
bonds (distance) C4'-P energy: -16.475
bonds (distance) P-C4' energy: -17.593
flat angles C4'-P-C4' energy: -20.848
flat angles P-C4'-P energy: -17.397
tors. eta vs tors. theta energy: -39.167
Dist. restrs. and SS energy: 3.949 (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: 8
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -633.152981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.152981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.259919 (E_RNA)
where:
Base-Base interactions energy: -463.155
where: short stacking energy: -175.537
Base-Backbone interact. energy: -0.004
local terms energy: -170.100244
where:
bonds (distance) C4'-P energy: -29.841
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -32.327
flat angles P-C4'-P energy: -27.053
tors. eta vs tors. theta energy: -51.287
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -628.072888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.072888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.283260 (E_RNA)
where:
Base-Base interactions energy: -458.791
where: short stacking energy: -177.354
Base-Backbone interact. energy: -0.002
local terms energy: -169.490062
where:
bonds (distance) C4'-P energy: -29.813
bonds (distance) P-C4' energy: -28.051
flat angles C4'-P-C4' energy: -32.589
flat angles P-C4'-P energy: -27.455
tors. eta vs tors. theta energy: -51.582
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -620.692823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.692823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.443844 (E_RNA)
where:
Base-Base interactions energy: -458.269
where: short stacking energy: -175.282
Base-Backbone interact. energy: -0.005
local terms energy: -163.169944
where:
bonds (distance) C4'-P energy: -21.751
bonds (distance) P-C4' energy: -25.556
flat angles C4'-P-C4' energy: -33.550
flat angles P-C4'-P energy: -28.047
tors. eta vs tors. theta energy: -54.266
Dist. restrs. and SS energy: 0.751 (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: 4
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -616.046931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.046931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.514993 (E_RNA)
where:
Base-Base interactions energy: -450.191
where: short stacking energy: -173.397
Base-Backbone interact. energy: -0.000
local terms energy: -166.323154
where:
bonds (distance) C4'-P energy: -25.554
bonds (distance) P-C4' energy: -29.601
flat angles C4'-P-C4' energy: -35.409
flat angles P-C4'-P energy: -24.207
tors. eta vs tors. theta energy: -51.552
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -578.313391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.313391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.759732 (E_RNA)
where:
Base-Base interactions energy: -432.077
where: short stacking energy: -159.160
Base-Backbone interact. energy: 0.583
local terms energy: -147.264934
where:
bonds (distance) C4'-P energy: -25.231
bonds (distance) P-C4' energy: -27.254
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -23.343
tors. eta vs tors. theta energy: -41.473
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -573.038222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.038222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.613929 (E_RNA)
where:
Base-Base interactions energy: -427.857
where: short stacking energy: -161.978
Base-Backbone interact. energy: 0.428
local terms energy: -146.185249
where:
bonds (distance) C4'-P energy: -28.977
bonds (distance) P-C4' energy: -19.685
flat angles C4'-P-C4' energy: -32.174
flat angles P-C4'-P energy: -25.124
tors. eta vs tors. theta energy: -40.226
Dist. restrs. and SS energy: 0.576 (S_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: 211
Temperature: 1.200000
Total energy: -561.767321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.767321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.949727 (E_RNA)
where:
Base-Base interactions energy: -424.189
where: short stacking energy: -154.331
Base-Backbone interact. energy: 1.892
local terms energy: -140.652249
where:
bonds (distance) C4'-P energy: -23.651
bonds (distance) P-C4' energy: -31.581
flat angles C4'-P-C4' energy: -26.967
flat angles P-C4'-P energy: -15.595
tors. eta vs tors. theta energy: -42.858
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -531.045015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.045015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.082603 (E_RNA)
where:
Base-Base interactions energy: -395.738
where: short stacking energy: -144.969
Base-Backbone interact. energy: 0.137
local terms energy: -136.481647
where:
bonds (distance) C4'-P energy: -23.979
bonds (distance) P-C4' energy: -28.823
flat angles C4'-P-C4' energy: -27.276
flat angles P-C4'-P energy: -19.697
tors. eta vs tors. theta energy: -36.707
Dist. restrs. and SS energy: 1.038 (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: 10
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -541.448302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.448302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.799733 (E_RNA)
where:
Base-Base interactions energy: -401.230
where: short stacking energy: -151.837
Base-Backbone interact. energy: 1.458
local terms energy: -142.026958
where:
bonds (distance) C4'-P energy: -24.825
bonds (distance) P-C4' energy: -22.445
flat angles C4'-P-C4' energy: -29.768
flat angles P-C4'-P energy: -24.546
tors. eta vs tors. theta energy: -40.444
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -464.325660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.325660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.428654 (E_RNA)
where:
Base-Base interactions energy: -353.432
where: short stacking energy: -133.162
Base-Backbone interact. energy: 1.606
local terms energy: -117.602628
where:
bonds (distance) C4'-P energy: -12.414
bonds (distance) P-C4' energy: -24.005
flat angles C4'-P-C4' energy: -24.928
flat angles P-C4'-P energy: -22.637
tors. eta vs tors. theta energy: -33.619
Dist. restrs. and SS energy: 5.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -638.844114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.844114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.924379 (E_RNA)
where:
Base-Base interactions energy: -463.305
where: short stacking energy: -175.562
Base-Backbone interact. energy: -0.011
local terms energy: -175.608633
where:
bonds (distance) C4'-P energy: -32.468
bonds (distance) P-C4' energy: -30.884
flat angles C4'-P-C4' energy: -34.848
flat angles P-C4'-P energy: -24.363
tors. eta vs tors. theta energy: -53.045
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -642.331915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.331915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.458029 (E_RNA)
where:
Base-Base interactions energy: -464.551
where: short stacking energy: -178.792
Base-Backbone interact. energy: -0.043
local terms energy: -177.863402
where:
bonds (distance) C4'-P energy: -34.528
bonds (distance) P-C4' energy: -29.142
flat angles C4'-P-C4' energy: -36.488
flat angles P-C4'-P energy: -23.467
tors. eta vs tors. theta energy: -54.237
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -620.608192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.608192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.133249 (E_RNA)
where:
Base-Base interactions energy: -456.259
where: short stacking energy: -179.513
Base-Backbone interact. energy: -0.001
local terms energy: -164.872680
where:
bonds (distance) C4'-P energy: -23.741
bonds (distance) P-C4' energy: -32.268
flat angles C4'-P-C4' energy: -29.358
flat angles P-C4'-P energy: -27.312
tors. eta vs tors. theta energy: -52.193
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -621.578621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.578621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.966086 (E_RNA)
where:
Base-Base interactions energy: -456.263
where: short stacking energy: -175.969
Base-Backbone interact. energy: -0.239
local terms energy: -165.464367
where:
bonds (distance) C4'-P energy: -24.755
bonds (distance) P-C4' energy: -30.143
flat angles C4'-P-C4' energy: -33.348
flat angles P-C4'-P energy: -25.649
tors. eta vs tors. theta energy: -51.570
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -584.852679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.852679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.978376 (E_RNA)
where:
Base-Base interactions energy: -435.196
where: short stacking energy: -158.824
Base-Backbone interact. energy: 1.254
local terms energy: -151.036130
where:
bonds (distance) C4'-P energy: -27.027
bonds (distance) P-C4' energy: -28.842
flat angles C4'-P-C4' energy: -27.507
flat angles P-C4'-P energy: -27.787
tors. eta vs tors. theta energy: -39.874
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -565.939774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.939774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.661767 (E_RNA)
where:
Base-Base interactions energy: -422.017
where: short stacking energy: -156.582
Base-Backbone interact. energy: -0.367
local terms energy: -144.277342
where:
bonds (distance) C4'-P energy: -22.519
bonds (distance) P-C4' energy: -30.013
flat angles C4'-P-C4' energy: -29.393
flat angles P-C4'-P energy: -19.993
tors. eta vs tors. theta energy: -42.360
Dist. restrs. and SS energy: 0.722 (S_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: 212
Temperature: 1.200000
Total energy: -551.361795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.361795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.061866 (E_RNA)
where:
Base-Base interactions energy: -410.440
where: short stacking energy: -145.927
Base-Backbone interact. energy: -0.345
local terms energy: -141.277690
where:
bonds (distance) C4'-P energy: -21.560
bonds (distance) P-C4' energy: -30.240
flat angles C4'-P-C4' energy: -24.198
flat angles P-C4'-P energy: -23.772
tors. eta vs tors. theta energy: -41.508
Dist. restrs. and SS energy: 0.700 (S_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: 212
Temperature: 1.250000
Total energy: -530.884846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.884846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.194157 (E_RNA)
where:
Base-Base interactions energy: -399.725
where: short stacking energy: -147.015
Base-Backbone interact. energy: -0.277
local terms energy: -132.192986
where:
bonds (distance) C4'-P energy: -19.462
bonds (distance) P-C4' energy: -25.897
flat angles C4'-P-C4' energy: -29.172
flat angles P-C4'-P energy: -18.142
tors. eta vs tors. theta energy: -39.519
Dist. restrs. and SS energy: 1.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -503.478465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.478465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.808146 (E_RNA)
where:
Base-Base interactions energy: -366.998
where: short stacking energy: -133.168
Base-Backbone interact. energy: 1.054
local terms energy: -141.863905
where:
bonds (distance) C4'-P energy: -25.730
bonds (distance) P-C4' energy: -28.171
flat angles C4'-P-C4' energy: -29.789
flat angles P-C4'-P energy: -21.293
tors. eta vs tors. theta energy: -36.881
Dist. restrs. and SS energy: 4.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -532.196896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.196896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.218748 (E_RNA)
where:
Base-Base interactions energy: -401.335
where: short stacking energy: -153.889
Base-Backbone interact. energy: 0.941
local terms energy: -132.825129
where:
bonds (distance) C4'-P energy: -17.567
bonds (distance) P-C4' energy: -24.448
flat angles C4'-P-C4' energy: -28.373
flat angles P-C4'-P energy: -18.831
tors. eta vs tors. theta energy: -43.606
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -647.941862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.941862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.341423 (E_RNA)
where:
Base-Base interactions energy: -475.234
where: short stacking energy: -183.561
Base-Backbone interact. energy: -0.082
local terms energy: -173.025276
where:
bonds (distance) C4'-P energy: -25.424
bonds (distance) P-C4' energy: -28.202
flat angles C4'-P-C4' energy: -37.275
flat angles P-C4'-P energy: -27.007
tors. eta vs tors. theta energy: -55.117
Dist. restrs. and SS energy: 0.400 (S_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: 213
Temperature: 0.950000
Total energy: -641.898566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.898566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.281087 (E_RNA)
where:
Base-Base interactions energy: -468.789
where: short stacking energy: -182.598
Base-Backbone interact. energy: -0.002
local terms energy: -173.490460
where:
bonds (distance) C4'-P energy: -28.974
bonds (distance) P-C4' energy: -32.283
flat angles C4'-P-C4' energy: -33.393
flat angles P-C4'-P energy: -24.324
tors. eta vs tors. theta energy: -54.517
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -622.631622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.631622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.133344 (E_RNA)
where:
Base-Base interactions energy: -454.921
where: short stacking energy: -174.444
Base-Backbone interact. energy: -0.003
local terms energy: -168.208682
where:
bonds (distance) C4'-P energy: -25.562
bonds (distance) P-C4' energy: -33.296
flat angles C4'-P-C4' energy: -35.270
flat angles P-C4'-P energy: -24.674
tors. eta vs tors. theta energy: -49.407
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -615.550548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.550548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.115948 (E_RNA)
where:
Base-Base interactions energy: -463.854
where: short stacking energy: -177.131
Base-Backbone interact. energy: -0.000
local terms energy: -152.262036
where:
bonds (distance) C4'-P energy: -22.792
bonds (distance) P-C4' energy: -22.744
flat angles C4'-P-C4' energy: -30.932
flat angles P-C4'-P energy: -23.391
tors. eta vs tors. theta energy: -52.404
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -581.417908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.417908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.932222 (E_RNA)
where:
Base-Base interactions energy: -427.241
where: short stacking energy: -155.831
Base-Backbone interact. energy: -0.761
local terms energy: -153.930389
where:
bonds (distance) C4'-P energy: -26.722
bonds (distance) P-C4' energy: -27.991
flat angles C4'-P-C4' energy: -31.770
flat angles P-C4'-P energy: -24.963
tors. eta vs tors. theta energy: -42.484
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -564.882956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.882956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.212593 (E_RNA)
where:
Base-Base interactions energy: -416.406
where: short stacking energy: -155.667
Base-Backbone interact. energy: 1.164
local terms energy: -149.970266
where:
bonds (distance) C4'-P energy: -23.746
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -30.123
flat angles P-C4'-P energy: -25.631
tors. eta vs tors. theta energy: -42.146
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -569.906443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.906443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.707602 (E_RNA)
where:
Base-Base interactions energy: -415.555
where: short stacking energy: -154.529
Base-Backbone interact. energy: -1.531
local terms energy: -153.621980
where:
bonds (distance) C4'-P energy: -23.665
bonds (distance) P-C4' energy: -30.377
flat angles C4'-P-C4' energy: -33.133
flat angles P-C4'-P energy: -22.588
tors. eta vs tors. theta energy: -43.859
Dist. restrs. and SS energy: 0.801 (S_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: 213
Temperature: 1.250000
Total energy: -501.708293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.708293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.571189 (E_RNA)
where:
Base-Base interactions energy: -380.649
where: short stacking energy: -142.154
Base-Backbone interact. energy: 0.693
local terms energy: -125.615041
where:
bonds (distance) C4'-P energy: -22.804
bonds (distance) P-C4' energy: -22.331
flat angles C4'-P-C4' energy: -27.061
flat angles P-C4'-P energy: -18.425
tors. eta vs tors. theta energy: -34.995
Dist. restrs. and SS energy: 3.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -522.033569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.033569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.799514 (E_RNA)
where:
Base-Base interactions energy: -390.970
where: short stacking energy: -137.086
Base-Backbone interact. energy: 3.142
local terms energy: -134.971895
where:
bonds (distance) C4'-P energy: -22.043
bonds (distance) P-C4' energy: -27.012
flat angles C4'-P-C4' energy: -23.919
flat angles P-C4'-P energy: -23.432
tors. eta vs tors. theta energy: -38.565
Dist. restrs. and SS energy: 0.766 (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: 213
Temperature: 1.350000
Total energy: -526.925771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.925771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.801452 (E_RNA)
where:
Base-Base interactions energy: -393.843
where: short stacking energy: -142.163
Base-Backbone interact. energy: 1.417
local terms energy: -135.375211
where:
bonds (distance) C4'-P energy: -31.573
bonds (distance) P-C4' energy: -15.962
flat angles C4'-P-C4' energy: -27.975
flat angles P-C4'-P energy: -21.084
tors. eta vs tors. theta energy: -38.780
Dist. restrs. and SS energy: 0.876 (S_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: 214
Temperature: 0.900000
Total energy: -637.833465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.833465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.019237 (E_RNA)
where:
Base-Base interactions energy: -465.907
where: short stacking energy: -178.633
Base-Backbone interact. energy: -0.000
local terms energy: -172.111753
where:
bonds (distance) C4'-P energy: -25.623
bonds (distance) P-C4' energy: -31.561
flat angles C4'-P-C4' energy: -32.890
flat angles P-C4'-P energy: -27.960
tors. eta vs tors. theta energy: -54.079
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -631.216727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.216727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.473453 (E_RNA)
where:
Base-Base interactions energy: -463.998
where: short stacking energy: -177.641
Base-Backbone interact. energy: -0.001
local terms energy: -167.474296
where:
bonds (distance) C4'-P energy: -31.473
bonds (distance) P-C4' energy: -27.189
flat angles C4'-P-C4' energy: -32.856
flat angles P-C4'-P energy: -24.766
tors. eta vs tors. theta energy: -51.190
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -617.718359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.718359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.772571 (E_RNA)
where:
Base-Base interactions energy: -450.931
where: short stacking energy: -170.835
Base-Backbone interact. energy: -0.001
local terms energy: -166.840575
where:
bonds (distance) C4'-P energy: -28.102
bonds (distance) P-C4' energy: -24.976
flat angles C4'-P-C4' energy: -34.470
flat angles P-C4'-P energy: -28.276
tors. eta vs tors. theta energy: -51.017
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -612.566476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.566476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.864230 (E_RNA)
where:
Base-Base interactions energy: -446.782
where: short stacking energy: -166.896
Base-Backbone interact. energy: -0.157
local terms energy: -165.925281
where:
bonds (distance) C4'-P energy: -24.900
bonds (distance) P-C4' energy: -31.494
flat angles C4'-P-C4' energy: -33.437
flat angles P-C4'-P energy: -23.761
tors. eta vs tors. theta energy: -52.334
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -572.139566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.139566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.021825 (E_RNA)
where:
Base-Base interactions energy: -421.709
where: short stacking energy: -151.638
Base-Backbone interact. energy: -0.661
local terms energy: -150.651740
where:
bonds (distance) C4'-P energy: -24.097
bonds (distance) P-C4' energy: -30.375
flat angles C4'-P-C4' energy: -34.524
flat angles P-C4'-P energy: -20.542
tors. eta vs tors. theta energy: -41.114
Dist. restrs. and SS energy: 0.882 (S_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: 214
Temperature: 1.150000
Total energy: -561.473966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.473966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.498189 (E_RNA)
where:
Base-Base interactions energy: -406.745
where: short stacking energy: -148.472
Base-Backbone interact. energy: -0.525
local terms energy: -157.227355
where:
bonds (distance) C4'-P energy: -28.982
bonds (distance) P-C4' energy: -26.030
flat angles C4'-P-C4' energy: -35.254
flat angles P-C4'-P energy: -26.133
tors. eta vs tors. theta energy: -40.828
Dist. restrs. and SS energy: 3.024 (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: 3
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -564.742402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.742402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.144318 (E_RNA)
where:
Base-Base interactions energy: -425.956
where: short stacking energy: -154.630
Base-Backbone interact. energy: -0.864
local terms energy: -138.324087
where:
bonds (distance) C4'-P energy: -27.395
bonds (distance) P-C4' energy: -26.435
flat angles C4'-P-C4' energy: -27.586
flat angles P-C4'-P energy: -19.083
tors. eta vs tors. theta energy: -37.825
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -497.249488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.249488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.342210 (E_RNA)
where:
Base-Base interactions energy: -370.373
where: short stacking energy: -134.048
Base-Backbone interact. energy: 0.846
local terms energy: -130.815168
where:
bonds (distance) C4'-P energy: -26.244
bonds (distance) P-C4' energy: -20.172
flat angles C4'-P-C4' energy: -29.138
flat angles P-C4'-P energy: -17.027
tors. eta vs tors. theta energy: -38.235
Dist. restrs. and SS energy: 3.093 (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: 10
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -528.385523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.385523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.124050 (E_RNA)
where:
Base-Base interactions energy: -398.444
where: short stacking energy: -140.916
Base-Backbone interact. energy: -0.398
local terms energy: -130.282170
where:
bonds (distance) C4'-P energy: -22.059
bonds (distance) P-C4' energy: -24.665
flat angles C4'-P-C4' energy: -24.015
flat angles P-C4'-P energy: -21.064
tors. eta vs tors. theta energy: -38.479
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -534.322251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.322251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.449482 (E_RNA)
where:
Base-Base interactions energy: -402.180
where: short stacking energy: -145.500
Base-Backbone interact. energy: -0.427
local terms energy: -132.842344
where:
bonds (distance) C4'-P energy: -16.980
bonds (distance) P-C4' energy: -27.071
flat angles C4'-P-C4' energy: -27.183
flat angles P-C4'-P energy: -20.689
tors. eta vs tors. theta energy: -40.919
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -647.621638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.621638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.830644 (E_RNA)
where:
Base-Base interactions energy: -464.006
where: short stacking energy: -177.734
Base-Backbone interact. energy: -0.289
local terms energy: -183.534934
where:
bonds (distance) C4'-P energy: -34.326
bonds (distance) P-C4' energy: -35.011
flat angles C4'-P-C4' energy: -31.440
flat angles P-C4'-P energy: -28.832
tors. eta vs tors. theta energy: -53.925
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -637.259750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.259750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.675482 (E_RNA)
where:
Base-Base interactions energy: -465.605
where: short stacking energy: -179.058
Base-Backbone interact. energy: -0.048
local terms energy: -172.022743
where:
bonds (distance) C4'-P energy: -33.035
bonds (distance) P-C4' energy: -29.890
flat angles C4'-P-C4' energy: -31.866
flat angles P-C4'-P energy: -25.232
tors. eta vs tors. theta energy: -51.999
Dist. restrs. and SS energy: 0.416 (S_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: 215
Temperature: 1.000000
Total energy: -621.144858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.144858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.453042 (E_RNA)
where:
Base-Base interactions energy: -468.060
where: short stacking energy: -178.404
Base-Backbone interact. energy: -0.002
local terms energy: -153.390845
where:
bonds (distance) C4'-P energy: -21.135
bonds (distance) P-C4' energy: -27.019
flat angles C4'-P-C4' energy: -30.001
flat angles P-C4'-P energy: -24.594
tors. eta vs tors. theta energy: -50.641
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -574.812229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.812229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.036893 (E_RNA)
where:
Base-Base interactions energy: -425.005
where: short stacking energy: -153.444
Base-Backbone interact. energy: 1.065
local terms energy: -152.096198
where:
bonds (distance) C4'-P energy: -29.354
bonds (distance) P-C4' energy: -21.842
flat angles C4'-P-C4' energy: -34.094
flat angles P-C4'-P energy: -23.469
tors. eta vs tors. theta energy: -43.336
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -613.618853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.618853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.987224 (E_RNA)
where:
Base-Base interactions energy: -454.387
where: short stacking energy: -170.128
Base-Backbone interact. energy: -0.008
local terms energy: -159.592197
where:
bonds (distance) C4'-P energy: -23.452
bonds (distance) P-C4' energy: -29.459
flat angles C4'-P-C4' energy: -31.182
flat angles P-C4'-P energy: -24.377
tors. eta vs tors. theta energy: -51.122
Dist. restrs. and SS energy: 0.368 (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: 9
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -575.038119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.038119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.359321 (E_RNA)
where:
Base-Base interactions energy: -426.334
where: short stacking energy: -159.883
Base-Backbone interact. energy: 0.243
local terms energy: -150.267831
where:
bonds (distance) C4'-P energy: -24.155
bonds (distance) P-C4' energy: -29.445
flat angles C4'-P-C4' energy: -30.577
flat angles P-C4'-P energy: -22.470
tors. eta vs tors. theta energy: -43.621
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -568.221044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.221044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.676981 (E_RNA)
where:
Base-Base interactions energy: -429.965
where: short stacking energy: -157.664
Base-Backbone interact. energy: 0.483
local terms energy: -139.195127
where:
bonds (distance) C4'-P energy: -24.146
bonds (distance) P-C4' energy: -18.853
flat angles C4'-P-C4' energy: -32.273
flat angles P-C4'-P energy: -21.806
tors. eta vs tors. theta energy: -42.116
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -552.827003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.827003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.352219 (E_RNA)
where:
Base-Base interactions energy: -410.855
where: short stacking energy: -150.915
Base-Backbone interact. energy: -0.313
local terms energy: -142.184883
where:
bonds (distance) C4'-P energy: -21.984
bonds (distance) P-C4' energy: -19.160
flat angles C4'-P-C4' energy: -34.864
flat angles P-C4'-P energy: -21.206
tors. eta vs tors. theta energy: -44.971
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -508.074813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.074813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.748853 (E_RNA)
where:
Base-Base interactions energy: -387.241
where: short stacking energy: -140.538
Base-Backbone interact. energy: -0.367
local terms energy: -123.141075
where:
bonds (distance) C4'-P energy: -28.665
bonds (distance) P-C4' energy: -15.717
flat angles C4'-P-C4' energy: -18.816
flat angles P-C4'-P energy: -20.897
tors. eta vs tors. theta energy: -39.045
Dist. restrs. and SS energy: 2.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -516.828546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.828546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.606794 (E_RNA)
where:
Base-Base interactions energy: -395.532
where: short stacking energy: -144.361
Base-Backbone interact. energy: 3.640
local terms energy: -126.714665
where:
bonds (distance) C4'-P energy: -20.990
bonds (distance) P-C4' energy: -22.426
flat angles C4'-P-C4' energy: -23.441
flat angles P-C4'-P energy: -19.721
tors. eta vs tors. theta energy: -40.136
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -640.763760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.763760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.856515 (E_RNA)
where:
Base-Base interactions energy: -468.327
where: short stacking energy: -180.249
Base-Backbone interact. energy: -0.296
local terms energy: -172.233150
where:
bonds (distance) C4'-P energy: -32.411
bonds (distance) P-C4' energy: -29.191
flat angles C4'-P-C4' energy: -35.280
flat angles P-C4'-P energy: -22.917
tors. eta vs tors. theta energy: -52.434
Dist. restrs. and SS energy: 0.093 (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: 8
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -637.770596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.770596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.901857 (E_RNA)
where:
Base-Base interactions energy: -467.376
where: short stacking energy: -177.208
Base-Backbone interact. energy: -0.000
local terms energy: -170.525562
where:
bonds (distance) C4'-P energy: -26.923
bonds (distance) P-C4' energy: -29.044
flat angles C4'-P-C4' energy: -34.522
flat angles P-C4'-P energy: -26.952
tors. eta vs tors. theta energy: -53.085
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -581.146195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.146195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.584684 (E_RNA)
where:
Base-Base interactions energy: -436.553
where: short stacking energy: -162.786
Base-Backbone interact. energy: 1.981
local terms energy: -147.012968
where:
bonds (distance) C4'-P energy: -23.359
bonds (distance) P-C4' energy: -24.665
flat angles C4'-P-C4' energy: -30.104
flat angles P-C4'-P energy: -26.655
tors. eta vs tors. theta energy: -42.230
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -618.356423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.356423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.717012 (E_RNA)
where:
Base-Base interactions energy: -453.435
where: short stacking energy: -172.358
Base-Backbone interact. energy: -0.518
local terms energy: -164.764312
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -27.323
flat angles C4'-P-C4' energy: -33.584
flat angles P-C4'-P energy: -23.916
tors. eta vs tors. theta energy: -53.591
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -597.430428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.430428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.002438 (E_RNA)
where:
Base-Base interactions energy: -450.721
where: short stacking energy: -171.254
Base-Backbone interact. energy: -0.051
local terms energy: -147.231054
where:
bonds (distance) C4'-P energy: -21.235
bonds (distance) P-C4' energy: -27.815
flat angles C4'-P-C4' energy: -29.234
flat angles P-C4'-P energy: -20.851
tors. eta vs tors. theta energy: -48.095
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -571.199294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.199294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.513533 (E_RNA)
where:
Base-Base interactions energy: -431.533
where: short stacking energy: -163.776
Base-Backbone interact. energy: 0.418
local terms energy: -140.399058
where:
bonds (distance) C4'-P energy: -17.475
bonds (distance) P-C4' energy: -23.715
flat angles C4'-P-C4' energy: -32.258
flat angles P-C4'-P energy: -23.170
tors. eta vs tors. theta energy: -43.782
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -557.169077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.169077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.178341 (E_RNA)
where:
Base-Base interactions energy: -414.875
where: short stacking energy: -156.568
Base-Backbone interact. energy: -0.309
local terms energy: -142.994438
where:
bonds (distance) C4'-P energy: -25.008
bonds (distance) P-C4' energy: -21.476
flat angles C4'-P-C4' energy: -30.840
flat angles P-C4'-P energy: -23.757
tors. eta vs tors. theta energy: -41.913
Dist. restrs. and SS energy: 1.009 (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: 3
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -554.651419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.651419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.980568 (E_RNA)
where:
Base-Base interactions energy: -413.515
where: short stacking energy: -151.133
Base-Backbone interact. energy: 2.088
local terms energy: -143.553224
where:
bonds (distance) C4'-P energy: -21.967
bonds (distance) P-C4' energy: -31.841
flat angles C4'-P-C4' energy: -31.247
flat angles P-C4'-P energy: -17.863
tors. eta vs tors. theta energy: -40.635
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -523.368388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.368388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.273009 (E_RNA)
where:
Base-Base interactions energy: -403.163
where: short stacking energy: -149.627
Base-Backbone interact. energy: 1.536
local terms energy: -122.646183
where:
bonds (distance) C4'-P energy: -22.774
bonds (distance) P-C4' energy: -13.900
flat angles C4'-P-C4' energy: -22.748
flat angles P-C4'-P energy: -21.778
tors. eta vs tors. theta energy: -41.446
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -499.562606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.562606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.582751 (E_RNA)
where:
Base-Base interactions energy: -385.752
where: short stacking energy: -142.156
Base-Backbone interact. energy: -0.135
local terms energy: -116.695588
where:
bonds (distance) C4'-P energy: -13.034
bonds (distance) P-C4' energy: -21.268
flat angles C4'-P-C4' energy: -30.722
flat angles P-C4'-P energy: -11.737
tors. eta vs tors. theta energy: -39.934
Dist. restrs. and SS energy: 3.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -638.419647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.419647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.503991 (E_RNA)
where:
Base-Base interactions energy: -466.547
where: short stacking energy: -177.502
Base-Backbone interact. energy: -0.334
local terms energy: -171.623307
where:
bonds (distance) C4'-P energy: -32.943
bonds (distance) P-C4' energy: -32.177
flat angles C4'-P-C4' energy: -35.258
flat angles P-C4'-P energy: -19.537
tors. eta vs tors. theta energy: -51.708
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -630.017844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.017844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.339907 (E_RNA)
where:
Base-Base interactions energy: -460.477
where: short stacking energy: -179.996
Base-Backbone interact. energy: -0.005
local terms energy: -169.857885
where:
bonds (distance) C4'-P energy: -23.807
bonds (distance) P-C4' energy: -32.333
flat angles C4'-P-C4' energy: -34.307
flat angles P-C4'-P energy: -26.471
tors. eta vs tors. theta energy: -52.940
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -599.114101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.114101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.688118 (E_RNA)
where:
Base-Base interactions energy: -450.547
where: short stacking energy: -166.204
Base-Backbone interact. energy: 0.653
local terms energy: -149.793932
where:
bonds (distance) C4'-P energy: -30.866
bonds (distance) P-C4' energy: -22.311
flat angles C4'-P-C4' energy: -28.991
flat angles P-C4'-P energy: -22.598
tors. eta vs tors. theta energy: -45.028
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -606.069389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.069389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.653430 (E_RNA)
where:
Base-Base interactions energy: -455.170
where: short stacking energy: -167.212
Base-Backbone interact. energy: -0.001
local terms energy: -151.482884
where:
bonds (distance) C4'-P energy: -23.553
bonds (distance) P-C4' energy: -29.172
flat angles C4'-P-C4' energy: -30.632
flat angles P-C4'-P energy: -20.707
tors. eta vs tors. theta energy: -47.419
Dist. restrs. and SS energy: 0.584 (S_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: 217
Temperature: 1.100000
Total energy: -616.120694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.120694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.192853 (E_RNA)
where:
Base-Base interactions energy: -449.401
where: short stacking energy: -172.797
Base-Backbone interact. energy: -0.001
local terms energy: -166.791347
where:
bonds (distance) C4'-P energy: -28.906
bonds (distance) P-C4' energy: -31.743
flat angles C4'-P-C4' energy: -30.265
flat angles P-C4'-P energy: -24.113
tors. eta vs tors. theta energy: -51.765
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -566.813120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.813120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.440462 (E_RNA)
where:
Base-Base interactions energy: -422.869
where: short stacking energy: -152.544
Base-Backbone interact. energy: -1.389
local terms energy: -143.182275
where:
bonds (distance) C4'-P energy: -20.754
bonds (distance) P-C4' energy: -27.300
flat angles C4'-P-C4' energy: -31.525
flat angles P-C4'-P energy: -22.718
tors. eta vs tors. theta energy: -40.886
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -555.848012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.848012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.048443 (E_RNA)
where:
Base-Base interactions energy: -423.888
where: short stacking energy: -155.432
Base-Backbone interact. energy: 4.429
local terms energy: -137.589199
where:
bonds (distance) C4'-P energy: -15.856
bonds (distance) P-C4' energy: -29.039
flat angles C4'-P-C4' energy: -29.238
flat angles P-C4'-P energy: -23.227
tors. eta vs tors. theta energy: -40.229
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -534.421608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.421608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.884052 (E_RNA)
where:
Base-Base interactions energy: -408.148
where: short stacking energy: -152.149
Base-Backbone interact. energy: -0.041
local terms energy: -127.695190
where:
bonds (distance) C4'-P energy: -11.203
bonds (distance) P-C4' energy: -21.969
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -23.319
tors. eta vs tors. theta energy: -39.413
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -535.119202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.119202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.791227 (E_RNA)
where:
Base-Base interactions energy: -402.655
where: short stacking energy: -143.009
Base-Backbone interact. energy: 2.214
local terms energy: -135.350290
where:
bonds (distance) C4'-P energy: -20.395
bonds (distance) P-C4' energy: -27.884
flat angles C4'-P-C4' energy: -30.242
flat angles P-C4'-P energy: -18.387
tors. eta vs tors. theta energy: -38.443
Dist. restrs. and SS energy: 0.672 (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: 1
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -491.209186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.209186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.117208 (E_RNA)
where:
Base-Base interactions energy: -363.218
where: short stacking energy: -130.879
Base-Backbone interact. energy: -0.766
local terms energy: -129.132736
where:
bonds (distance) C4'-P energy: -23.877
bonds (distance) P-C4' energy: -21.928
flat angles C4'-P-C4' energy: -25.600
flat angles P-C4'-P energy: -20.790
tors. eta vs tors. theta energy: -36.938
Dist. restrs. and SS energy: 1.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -639.153563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.153563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.561825 (E_RNA)
where:
Base-Base interactions energy: -467.619
where: short stacking energy: -177.393
Base-Backbone interact. energy: -0.001
local terms energy: -171.942575
where:
bonds (distance) C4'-P energy: -27.105
bonds (distance) P-C4' energy: -26.821
flat angles C4'-P-C4' energy: -36.502
flat angles P-C4'-P energy: -28.145
tors. eta vs tors. theta energy: -53.369
Dist. restrs. and SS energy: 0.408 (S_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: 218
Temperature: 0.950000
Total energy: -632.480180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.480180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.715057 (E_RNA)
where:
Base-Base interactions energy: -465.145
where: short stacking energy: -174.907
Base-Backbone interact. energy: -0.001
local terms energy: -167.569218
where:
bonds (distance) C4'-P energy: -29.224
bonds (distance) P-C4' energy: -35.207
flat angles C4'-P-C4' energy: -28.931
flat angles P-C4'-P energy: -21.479
tors. eta vs tors. theta energy: -52.729
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -618.123539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.123539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.225786 (E_RNA)
where:
Base-Base interactions energy: -450.585
where: short stacking energy: -169.833
Base-Backbone interact. energy: -0.703
local terms energy: -166.938093
where:
bonds (distance) C4'-P energy: -32.948
bonds (distance) P-C4' energy: -31.897
flat angles C4'-P-C4' energy: -29.435
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -50.118
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -589.653214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.653214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.835788 (E_RNA)
where:
Base-Base interactions energy: -445.445
where: short stacking energy: -164.082
Base-Backbone interact. energy: -1.048
local terms energy: -143.342871
where:
bonds (distance) C4'-P energy: -25.588
bonds (distance) P-C4' energy: -27.915
flat angles C4'-P-C4' energy: -31.392
flat angles P-C4'-P energy: -20.755
tors. eta vs tors. theta energy: -37.693
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -611.626101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.626101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.726559 (E_RNA)
where:
Base-Base interactions energy: -451.774
where: short stacking energy: -171.779
Base-Backbone interact. energy: -0.001
local terms energy: -160.305117
where:
bonds (distance) C4'-P energy: -26.693
bonds (distance) P-C4' energy: -24.958
flat angles C4'-P-C4' energy: -32.026
flat angles P-C4'-P energy: -23.190
tors. eta vs tors. theta energy: -53.438
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -551.634542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.634542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.481013 (E_RNA)
where:
Base-Base interactions energy: -409.523
where: short stacking energy: -150.916
Base-Backbone interact. energy: 1.083
local terms energy: -144.040411
where:
bonds (distance) C4'-P energy: -22.406
bonds (distance) P-C4' energy: -30.537
flat angles C4'-P-C4' energy: -32.174
flat angles P-C4'-P energy: -16.825
tors. eta vs tors. theta energy: -42.098
Dist. restrs. and SS energy: 0.846 (S_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: 218
Temperature: 1.200000
Total energy: -547.165549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.165549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.876220 (E_RNA)
where:
Base-Base interactions energy: -400.025
where: short stacking energy: -148.491
Base-Backbone interact. energy: -0.197
local terms energy: -147.653895
where:
bonds (distance) C4'-P energy: -26.497
bonds (distance) P-C4' energy: -26.422
flat angles C4'-P-C4' energy: -31.946
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -41.161
Dist. restrs. and SS energy: 0.711 (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: 6
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -533.910578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.910578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.441398 (E_RNA)
where:
Base-Base interactions energy: -388.934
where: short stacking energy: -142.604
Base-Backbone interact. energy: 1.420
local terms energy: -146.928342
where:
bonds (distance) C4'-P energy: -28.935
bonds (distance) P-C4' energy: -31.386
flat angles C4'-P-C4' energy: -29.465
flat angles P-C4'-P energy: -16.778
tors. eta vs tors. theta energy: -40.364
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -542.019649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.019649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.038229 (E_RNA)
where:
Base-Base interactions energy: -410.552
where: short stacking energy: -150.732
Base-Backbone interact. energy: 2.689
local terms energy: -135.175368
where:
bonds (distance) C4'-P energy: -27.632
bonds (distance) P-C4' energy: -21.423
flat angles C4'-P-C4' energy: -25.754
flat angles P-C4'-P energy: -19.444
tors. eta vs tors. theta energy: -40.922
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -492.428545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.428545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.617158 (E_RNA)
where:
Base-Base interactions energy: -377.284
where: short stacking energy: -144.002
Base-Backbone interact. energy: -0.512
local terms energy: -121.821159
where:
bonds (distance) C4'-P energy: -22.525
bonds (distance) P-C4' energy: -20.757
flat angles C4'-P-C4' energy: -20.297
flat angles P-C4'-P energy: -19.075
tors. eta vs tors. theta energy: -39.166
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: 1, replica: 2
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -642.386025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.386025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.489335 (E_RNA)
where:
Base-Base interactions energy: -466.633
where: short stacking energy: -174.293
Base-Backbone interact. energy: -0.006
local terms energy: -175.850511
where:
bonds (distance) C4'-P energy: -30.252
bonds (distance) P-C4' energy: -32.845
flat angles C4'-P-C4' energy: -34.454
flat angles P-C4'-P energy: -24.135
tors. eta vs tors. theta energy: -54.165
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -631.807908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.807908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.278748 (E_RNA)
where:
Base-Base interactions energy: -465.384
where: short stacking energy: -175.508
Base-Backbone interact. energy: -0.004
local terms energy: -166.891714
where:
bonds (distance) C4'-P energy: -27.698
bonds (distance) P-C4' energy: -33.296
flat angles C4'-P-C4' energy: -31.033
flat angles P-C4'-P energy: -22.808
tors. eta vs tors. theta energy: -52.057
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -624.558217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.558217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.678968 (E_RNA)
where:
Base-Base interactions energy: -453.161
where: short stacking energy: -172.701
Base-Backbone interact. energy: -0.296
local terms energy: -171.221196
where:
bonds (distance) C4'-P energy: -31.469
bonds (distance) P-C4' energy: -26.614
flat angles C4'-P-C4' energy: -34.711
flat angles P-C4'-P energy: -25.352
tors. eta vs tors. theta energy: -53.076
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -611.110064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.110064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.253922 (E_RNA)
where:
Base-Base interactions energy: -451.997
where: short stacking energy: -169.933
Base-Backbone interact. energy: -0.334
local terms energy: -159.606522
where:
bonds (distance) C4'-P energy: -23.473
bonds (distance) P-C4' energy: -28.718
flat angles C4'-P-C4' energy: -32.188
flat angles P-C4'-P energy: -22.549
tors. eta vs tors. theta energy: -52.678
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -586.133153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.133153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.713064 (E_RNA)
where:
Base-Base interactions energy: -439.580
where: short stacking energy: -164.186
Base-Backbone interact. energy: 1.218
local terms energy: -148.350557
where:
bonds (distance) C4'-P energy: -27.826
bonds (distance) P-C4' energy: -27.750
flat angles C4'-P-C4' energy: -28.209
flat angles P-C4'-P energy: -21.626
tors. eta vs tors. theta energy: -42.940
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -576.321558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.321558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.822389 (E_RNA)
where:
Base-Base interactions energy: -426.650
where: short stacking energy: -160.903
Base-Backbone interact. energy: -1.045
local terms energy: -149.127427
where:
bonds (distance) C4'-P energy: -23.653
bonds (distance) P-C4' energy: -25.362
flat angles C4'-P-C4' energy: -35.667
flat angles P-C4'-P energy: -22.226
tors. eta vs tors. theta energy: -42.220
Dist. restrs. and SS energy: 0.501 (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: 219
Temperature: 1.200000
Total energy: -540.723446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.723446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.373253 (E_RNA)
where:
Base-Base interactions energy: -408.867
where: short stacking energy: -152.573
Base-Backbone interact. energy: -0.237
local terms energy: -134.268380
where:
bonds (distance) C4'-P energy: -23.285
bonds (distance) P-C4' energy: -25.565
flat angles C4'-P-C4' energy: -25.099
flat angles P-C4'-P energy: -19.411
tors. eta vs tors. theta energy: -40.909
Dist. restrs. and SS energy: 2.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -547.878815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.878815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.029844 (E_RNA)
where:
Base-Base interactions energy: -413.751
where: short stacking energy: -153.212
Base-Backbone interact. energy: -0.399
local terms energy: -133.880215
where:
bonds (distance) C4'-P energy: -10.859
bonds (distance) P-C4' energy: -25.575
flat angles C4'-P-C4' energy: -31.431
flat angles P-C4'-P energy: -23.736
tors. eta vs tors. theta energy: -42.281
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -530.179889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.179889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.483088 (E_RNA)
where:
Base-Base interactions energy: -401.472
where: short stacking energy: -150.462
Base-Backbone interact. energy: 2.048
local terms energy: -131.059233
where:
bonds (distance) C4'-P energy: -21.895
bonds (distance) P-C4' energy: -20.837
flat angles C4'-P-C4' energy: -30.761
flat angles P-C4'-P energy: -19.937
tors. eta vs tors. theta energy: -37.629
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -519.504083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.504083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.982750 (E_RNA)
where:
Base-Base interactions energy: -396.463
where: short stacking energy: -143.942
Base-Backbone interact. energy: -0.507
local terms energy: -123.012415
where:
bonds (distance) C4'-P energy: -14.897
bonds (distance) P-C4' energy: -15.894
flat angles C4'-P-C4' energy: -28.540
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -42.767
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -639.988854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.988854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.095822 (E_RNA)
where:
Base-Base interactions energy: -466.841
where: short stacking energy: -177.522
Base-Backbone interact. energy: -0.125
local terms energy: -173.129648
where:
bonds (distance) C4'-P energy: -28.141
bonds (distance) P-C4' energy: -32.665
flat angles C4'-P-C4' energy: -32.725
flat angles P-C4'-P energy: -26.286
tors. eta vs tors. theta energy: -53.313
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -627.553680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.553680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.006315 (E_RNA)
where:
Base-Base interactions energy: -454.730
where: short stacking energy: -174.695
Base-Backbone interact. energy: -0.010
local terms energy: -173.551696
where:
bonds (distance) C4'-P energy: -29.879
bonds (distance) P-C4' energy: -29.205
flat angles C4'-P-C4' energy: -36.455
flat angles P-C4'-P energy: -24.900
tors. eta vs tors. theta energy: -53.112
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -611.304372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.304372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.508668 (E_RNA)
where:
Base-Base interactions energy: -450.611
where: short stacking energy: -172.841
Base-Backbone interact. energy: -0.001
local terms energy: -161.033229
where:
bonds (distance) C4'-P energy: -32.621
bonds (distance) P-C4' energy: -22.509
flat angles C4'-P-C4' energy: -30.169
flat angles P-C4'-P energy: -24.846
tors. eta vs tors. theta energy: -50.888
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -622.015568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.015568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.416523 (E_RNA)
where:
Base-Base interactions energy: -455.869
where: short stacking energy: -175.130
Base-Backbone interact. energy: -0.042
local terms energy: -166.505436
where:
bonds (distance) C4'-P energy: -28.352
bonds (distance) P-C4' energy: -25.061
flat angles C4'-P-C4' energy: -34.242
flat angles P-C4'-P energy: -26.470
tors. eta vs tors. theta energy: -52.380
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -571.079258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.079258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.575480 (E_RNA)
where:
Base-Base interactions energy: -425.503
where: short stacking energy: -151.765
Base-Backbone interact. energy: 1.666
local terms energy: -147.738408
where:
bonds (distance) C4'-P energy: -21.681
bonds (distance) P-C4' energy: -26.071
flat angles C4'-P-C4' energy: -34.316
flat angles P-C4'-P energy: -25.262
tors. eta vs tors. theta energy: -40.408
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -580.500527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.500527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.883474 (E_RNA)
where:
Base-Base interactions energy: -435.755
where: short stacking energy: -167.455
Base-Backbone interact. energy: 0.532
local terms energy: -147.661204
where:
bonds (distance) C4'-P energy: -26.169
bonds (distance) P-C4' energy: -26.593
flat angles C4'-P-C4' energy: -30.739
flat angles P-C4'-P energy: -25.036
tors. eta vs tors. theta energy: -39.126
Dist. restrs. and SS energy: 2.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -549.724098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.724098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.705352 (E_RNA)
where:
Base-Base interactions energy: -412.098
where: short stacking energy: -152.605
Base-Backbone interact. energy: 0.406
local terms energy: -139.013312
where:
bonds (distance) C4'-P energy: -21.373
bonds (distance) P-C4' energy: -22.991
flat angles C4'-P-C4' energy: -31.435
flat angles P-C4'-P energy: -23.461
tors. eta vs tors. theta energy: -39.752
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -530.732223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.732223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.455505 (E_RNA)
where:
Base-Base interactions energy: -387.176
where: short stacking energy: -141.871
Base-Backbone interact. energy: 1.036
local terms energy: -147.854386
where:
bonds (distance) C4'-P energy: -27.250
bonds (distance) P-C4' energy: -32.691
flat angles C4'-P-C4' energy: -26.332
flat angles P-C4'-P energy: -20.816
tors. eta vs tors. theta energy: -40.765
Dist. restrs. and SS energy: 1.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -507.858075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.858075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.401207 (E_RNA)
where:
Base-Base interactions energy: -393.815
where: short stacking energy: -145.279
Base-Backbone interact. energy: -0.200
local terms energy: -114.385728
where:
bonds (distance) C4'-P energy: -14.129
bonds (distance) P-C4' energy: -18.107
flat angles C4'-P-C4' energy: -25.763
flat angles P-C4'-P energy: -18.104
tors. eta vs tors. theta energy: -38.282
Dist. restrs. and SS energy: 0.543 (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: 6
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -516.582677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.582677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.281972 (E_RNA)
where:
Base-Base interactions energy: -391.697
where: short stacking energy: -148.504
Base-Backbone interact. energy: -0.522
local terms energy: -127.062905
where:
bonds (distance) C4'-P energy: -20.752
bonds (distance) P-C4' energy: -19.161
flat angles C4'-P-C4' energy: -28.289
flat angles P-C4'-P energy: -18.393
tors. eta vs tors. theta energy: -40.468
Dist. restrs. and SS energy: 2.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -633.160714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.160714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.493155 (E_RNA)
where:
Base-Base interactions energy: -466.664
where: short stacking energy: -175.460
Base-Backbone interact. energy: -0.007
local terms energy: -166.822188
where:
bonds (distance) C4'-P energy: -33.953
bonds (distance) P-C4' energy: -27.981
flat angles C4'-P-C4' energy: -26.781
flat angles P-C4'-P energy: -26.050
tors. eta vs tors. theta energy: -52.057
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -630.435650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.435650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.983862 (E_RNA)
where:
Base-Base interactions energy: -456.942
where: short stacking energy: -177.558
Base-Backbone interact. energy: -0.000
local terms energy: -175.337232
where:
bonds (distance) C4'-P energy: -30.612
bonds (distance) P-C4' energy: -30.086
flat angles C4'-P-C4' energy: -35.495
flat angles P-C4'-P energy: -28.237
tors. eta vs tors. theta energy: -50.908
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -628.036457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.036457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.345476 (E_RNA)
where:
Base-Base interactions energy: -461.069
where: short stacking energy: -173.073
Base-Backbone interact. energy: -0.003
local terms energy: -167.273767
where:
bonds (distance) C4'-P energy: -27.787
bonds (distance) P-C4' energy: -29.616
flat angles C4'-P-C4' energy: -34.595
flat angles P-C4'-P energy: -22.797
tors. eta vs tors. theta energy: -52.479
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -620.095172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.095172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.183079 (E_RNA)
where:
Base-Base interactions energy: -459.868
where: short stacking energy: -172.664
Base-Backbone interact. energy: -0.001
local terms energy: -160.314286
where:
bonds (distance) C4'-P energy: -26.701
bonds (distance) P-C4' energy: -26.182
flat angles C4'-P-C4' energy: -33.814
flat angles P-C4'-P energy: -20.879
tors. eta vs tors. theta energy: -52.737
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -575.205351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.205351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.652404 (E_RNA)
where:
Base-Base interactions energy: -428.831
where: short stacking energy: -151.959
Base-Backbone interact. energy: 1.397
local terms energy: -148.218487
where:
bonds (distance) C4'-P energy: -26.646
bonds (distance) P-C4' energy: -30.085
flat angles C4'-P-C4' energy: -30.286
flat angles P-C4'-P energy: -19.323
tors. eta vs tors. theta energy: -41.878
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -573.197677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.197677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.384021 (E_RNA)
where:
Base-Base interactions energy: -432.172
where: short stacking energy: -157.802
Base-Backbone interact. energy: 0.197
local terms energy: -141.409485
where:
bonds (distance) C4'-P energy: -24.729
bonds (distance) P-C4' energy: -25.388
flat angles C4'-P-C4' energy: -29.938
flat angles P-C4'-P energy: -19.116
tors. eta vs tors. theta energy: -42.238
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -557.392262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.392262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.600663 (E_RNA)
where:
Base-Base interactions energy: -422.908
where: short stacking energy: -149.320
Base-Backbone interact. energy: 2.523
local terms energy: -137.215364
where:
bonds (distance) C4'-P energy: -21.939
bonds (distance) P-C4' energy: -23.326
flat angles C4'-P-C4' energy: -29.789
flat angles P-C4'-P energy: -19.870
tors. eta vs tors. theta energy: -42.290
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -553.223189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.223189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.614899 (E_RNA)
where:
Base-Base interactions energy: -417.603
where: short stacking energy: -149.562
Base-Backbone interact. energy: -1.657
local terms energy: -135.354657
where:
bonds (distance) C4'-P energy: -21.384
bonds (distance) P-C4' energy: -21.418
flat angles C4'-P-C4' energy: -30.001
flat angles P-C4'-P energy: -21.823
tors. eta vs tors. theta energy: -40.728
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -508.261961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.261961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.814422 (E_RNA)
where:
Base-Base interactions energy: -369.022
where: short stacking energy: -145.140
Base-Backbone interact. energy: -1.493
local terms energy: -139.298953
where:
bonds (distance) C4'-P energy: -23.716
bonds (distance) P-C4' energy: -27.850
flat angles C4'-P-C4' energy: -28.535
flat angles P-C4'-P energy: -21.302
tors. eta vs tors. theta energy: -37.896
Dist. restrs. and SS energy: 1.552 (S_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: 221
Temperature: 1.350000
Total energy: -522.735002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.735002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.672488 (E_RNA)
where:
Base-Base interactions energy: -391.411
where: short stacking energy: -138.367
Base-Backbone interact. energy: -0.635
local terms energy: -131.627033
where:
bonds (distance) C4'-P energy: -19.025
bonds (distance) P-C4' energy: -28.053
flat angles C4'-P-C4' energy: -26.338
flat angles P-C4'-P energy: -22.236
tors. eta vs tors. theta energy: -35.975
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -638.733290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.733290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.838761 (E_RNA)
where:
Base-Base interactions energy: -473.885
where: short stacking energy: -183.478
Base-Backbone interact. energy: -0.000
local terms energy: -164.953735
where:
bonds (distance) C4'-P energy: -18.167
bonds (distance) P-C4' energy: -29.107
flat angles C4'-P-C4' energy: -35.176
flat angles P-C4'-P energy: -28.560
tors. eta vs tors. theta energy: -53.943
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -633.575200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.575200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.719124 (E_RNA)
where:
Base-Base interactions energy: -467.784
where: short stacking energy: -182.956
Base-Backbone interact. energy: -0.587
local terms energy: -165.595619
where:
bonds (distance) C4'-P energy: -26.148
bonds (distance) P-C4' energy: -24.113
flat angles C4'-P-C4' energy: -36.145
flat angles P-C4'-P energy: -26.179
tors. eta vs tors. theta energy: -53.011
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -615.722838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.722838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.793208 (E_RNA)
where:
Base-Base interactions energy: -452.858
where: short stacking energy: -173.140
Base-Backbone interact. energy: -0.001
local terms energy: -162.934217
where:
bonds (distance) C4'-P energy: -24.813
bonds (distance) P-C4' energy: -29.176
flat angles C4'-P-C4' energy: -31.452
flat angles P-C4'-P energy: -25.546
tors. eta vs tors. theta energy: -51.948
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -617.929456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.929456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.383905 (E_RNA)
where:
Base-Base interactions energy: -457.921
where: short stacking energy: -176.246
Base-Backbone interact. energy: -0.000
local terms energy: -160.462283
where:
bonds (distance) C4'-P energy: -22.047
bonds (distance) P-C4' energy: -25.174
flat angles C4'-P-C4' energy: -35.375
flat angles P-C4'-P energy: -24.241
tors. eta vs tors. theta energy: -53.625
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -575.745442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.745442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.041389 (E_RNA)
where:
Base-Base interactions energy: -423.306
where: short stacking energy: -162.126
Base-Backbone interact. energy: -0.276
local terms energy: -152.458924
where:
bonds (distance) C4'-P energy: -31.563
bonds (distance) P-C4' energy: -23.754
flat angles C4'-P-C4' energy: -32.603
flat angles P-C4'-P energy: -24.315
tors. eta vs tors. theta energy: -40.223
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -564.787689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.787689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.375722 (E_RNA)
where:
Base-Base interactions energy: -420.291
where: short stacking energy: -150.724
Base-Backbone interact. energy: -1.166
local terms energy: -143.918742
where:
bonds (distance) C4'-P energy: -30.290
bonds (distance) P-C4' energy: -23.337
flat angles C4'-P-C4' energy: -28.752
flat angles P-C4'-P energy: -18.929
tors. eta vs tors. theta energy: -42.611
Dist. restrs. and SS energy: 0.588 (S_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: 222
Temperature: 1.200000
Total energy: -560.896175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.896175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.493222 (E_RNA)
where:
Base-Base interactions energy: -429.314
where: short stacking energy: -161.844
Base-Backbone interact. energy: -0.967
local terms energy: -131.211550
where:
bonds (distance) C4'-P energy: -15.530
bonds (distance) P-C4' energy: -28.152
flat angles C4'-P-C4' energy: -26.530
flat angles P-C4'-P energy: -19.579
tors. eta vs tors. theta energy: -41.421
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -546.894597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.894597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.660460 (E_RNA)
where:
Base-Base interactions energy: -414.671
where: short stacking energy: -153.543
Base-Backbone interact. energy: 2.871
local terms energy: -135.860680
where:
bonds (distance) C4'-P energy: -23.793
bonds (distance) P-C4' energy: -24.283
flat angles C4'-P-C4' energy: -31.362
flat angles P-C4'-P energy: -14.573
tors. eta vs tors. theta energy: -41.850
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -518.495504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.495504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.047928 (E_RNA)
where:
Base-Base interactions energy: -372.305
where: short stacking energy: -133.305
Base-Backbone interact. energy: -0.794
local terms energy: -145.948516
where:
bonds (distance) C4'-P energy: -22.501
bonds (distance) P-C4' energy: -26.390
flat angles C4'-P-C4' energy: -32.660
flat angles P-C4'-P energy: -22.353
tors. eta vs tors. theta energy: -42.044
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -523.444154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.444154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.716447 (E_RNA)
where:
Base-Base interactions energy: -402.561
where: short stacking energy: -137.380
Base-Backbone interact. energy: -0.886
local terms energy: -120.270176
where:
bonds (distance) C4'-P energy: -24.185
bonds (distance) P-C4' energy: -18.965
flat angles C4'-P-C4' energy: -25.025
flat angles P-C4'-P energy: -16.637
tors. eta vs tors. theta energy: -35.458
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -638.158387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.158387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.491445 (E_RNA)
where:
Base-Base interactions energy: -470.475
where: short stacking energy: -180.252
Base-Backbone interact. energy: -0.001
local terms energy: -168.015159
where:
bonds (distance) C4'-P energy: -27.043
bonds (distance) P-C4' energy: -33.516
flat angles C4'-P-C4' energy: -33.557
flat angles P-C4'-P energy: -23.638
tors. eta vs tors. theta energy: -50.262
Dist. restrs. and SS energy: 0.333 (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: 5
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -627.918153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.918153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.008597 (E_RNA)
where:
Base-Base interactions energy: -454.359
where: short stacking energy: -172.202
Base-Backbone interact. energy: -0.001
local terms energy: -173.648977
where:
bonds (distance) C4'-P energy: -27.356
bonds (distance) P-C4' energy: -35.867
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -27.154
tors. eta vs tors. theta energy: -50.846
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -625.651471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.651471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.804641 (E_RNA)
where:
Base-Base interactions energy: -452.052
where: short stacking energy: -168.600
Base-Backbone interact. energy: -0.004
local terms energy: -173.748650
where:
bonds (distance) C4'-P energy: -26.171
bonds (distance) P-C4' energy: -33.321
flat angles C4'-P-C4' energy: -33.070
flat angles P-C4'-P energy: -28.585
tors. eta vs tors. theta energy: -52.601
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -618.680202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.680202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.141529 (E_RNA)
where:
Base-Base interactions energy: -454.534
where: short stacking energy: -173.769
Base-Backbone interact. energy: -0.489
local terms energy: -164.118995
where:
bonds (distance) C4'-P energy: -25.774
bonds (distance) P-C4' energy: -29.022
flat angles C4'-P-C4' energy: -32.965
flat angles P-C4'-P energy: -22.594
tors. eta vs tors. theta energy: -53.764
Dist. restrs. and SS energy: 0.461 (S_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: 223
Temperature: 1.100000
Total energy: -561.607111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.607111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.900491 (E_RNA)
where:
Base-Base interactions energy: -425.970
where: short stacking energy: -149.947
Base-Backbone interact. energy: -0.032
local terms energy: -135.898345
where:
bonds (distance) C4'-P energy: -25.733
bonds (distance) P-C4' energy: -24.722
flat angles C4'-P-C4' energy: -28.345
flat angles P-C4'-P energy: -14.366
tors. eta vs tors. theta energy: -42.732
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -575.834400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.834400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.260442 (E_RNA)
where:
Base-Base interactions energy: -433.051
where: short stacking energy: -164.330
Base-Backbone interact. energy: 0.434
local terms energy: -143.644038
where:
bonds (distance) C4'-P energy: -28.455
bonds (distance) P-C4' energy: -25.634
flat angles C4'-P-C4' energy: -27.634
flat angles P-C4'-P energy: -20.262
tors. eta vs tors. theta energy: -41.659
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -553.936033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.936033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.839554 (E_RNA)
where:
Base-Base interactions energy: -409.384
where: short stacking energy: -154.379
Base-Backbone interact. energy: 0.056
local terms energy: -145.512156
where:
bonds (distance) C4'-P energy: -27.310
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -28.002
flat angles P-C4'-P energy: -23.841
tors. eta vs tors. theta energy: -37.639
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -537.948145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.948145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.460622 (E_RNA)
where:
Base-Base interactions energy: -400.559
where: short stacking energy: -143.663
Base-Backbone interact. energy: 2.342
local terms energy: -140.244031
where:
bonds (distance) C4'-P energy: -21.131
bonds (distance) P-C4' energy: -25.622
flat angles C4'-P-C4' energy: -31.166
flat angles P-C4'-P energy: -20.833
tors. eta vs tors. theta energy: -41.492
Dist. restrs. and SS energy: 0.512 (S_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: -539.785858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.785858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.723350 (E_RNA)
where:
Base-Base interactions energy: -415.462
where: short stacking energy: -149.544
Base-Backbone interact. energy: 0.533
local terms energy: -125.794510
where:
bonds (distance) C4'-P energy: -22.364
bonds (distance) P-C4' energy: -11.794
flat angles C4'-P-C4' energy: -30.391
flat angles P-C4'-P energy: -21.311
tors. eta vs tors. theta energy: -39.934
Dist. restrs. and SS energy: 0.937 (S_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: 223
Temperature: 1.350000
Total energy: -537.141917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.141917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.145654 (E_RNA)
where:
Base-Base interactions energy: -400.166
where: short stacking energy: -144.451
Base-Backbone interact. energy: -0.424
local terms energy: -137.554655
where:
bonds (distance) C4'-P energy: -21.451
bonds (distance) P-C4' energy: -29.951
flat angles C4'-P-C4' energy: -32.186
flat angles P-C4'-P energy: -15.780
tors. eta vs tors. theta energy: -38.186
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -643.688315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.688315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.781993 (E_RNA)
where:
Base-Base interactions energy: -478.322
where: short stacking energy: -182.161
Base-Backbone interact. energy: -0.001
local terms energy: -165.858394
where:
bonds (distance) C4'-P energy: -19.092
bonds (distance) P-C4' energy: -29.402
flat angles C4'-P-C4' energy: -35.681
flat angles P-C4'-P energy: -29.302
tors. eta vs tors. theta energy: -52.381
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -628.180805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.180805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.352679 (E_RNA)
where:
Base-Base interactions energy: -459.258
where: short stacking energy: -177.044
Base-Backbone interact. energy: -0.007
local terms energy: -170.156035
where:
bonds (distance) C4'-P energy: -32.005
bonds (distance) P-C4' energy: -29.173
flat angles C4'-P-C4' energy: -30.958
flat angles P-C4'-P energy: -24.524
tors. eta vs tors. theta energy: -53.497
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -627.117119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.117119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.373797 (E_RNA)
where:
Base-Base interactions energy: -455.218
where: short stacking energy: -175.867
Base-Backbone interact. energy: -0.158
local terms energy: -172.983464
where:
bonds (distance) C4'-P energy: -35.252
bonds (distance) P-C4' energy: -25.519
flat angles C4'-P-C4' energy: -35.010
flat angles P-C4'-P energy: -23.386
tors. eta vs tors. theta energy: -53.817
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -616.772075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.772075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.046055 (E_RNA)
where:
Base-Base interactions energy: -464.074
where: short stacking energy: -179.326
Base-Backbone interact. energy: -0.004
local terms energy: -152.968298
where:
bonds (distance) C4'-P energy: -22.233
bonds (distance) P-C4' energy: -29.125
flat angles C4'-P-C4' energy: -30.993
flat angles P-C4'-P energy: -18.614
tors. eta vs tors. theta energy: -52.002
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -570.032420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.032420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.812353 (E_RNA)
where:
Base-Base interactions energy: -421.583
where: short stacking energy: -156.582
Base-Backbone interact. energy: 0.340
local terms energy: -149.569272
where:
bonds (distance) C4'-P energy: -27.076
bonds (distance) P-C4' energy: -29.720
flat angles C4'-P-C4' energy: -31.863
flat angles P-C4'-P energy: -17.261
tors. eta vs tors. theta energy: -43.649
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -570.539518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.539518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.020706 (E_RNA)
where:
Base-Base interactions energy: -429.750
where: short stacking energy: -160.876
Base-Backbone interact. energy: -1.675
local terms energy: -139.595295
where:
bonds (distance) C4'-P energy: -16.879
bonds (distance) P-C4' energy: -28.624
flat angles C4'-P-C4' energy: -35.556
flat angles P-C4'-P energy: -18.957
tors. eta vs tors. theta energy: -39.580
Dist. restrs. and SS energy: 0.481 (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: 1
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -540.622307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.622307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.972034 (E_RNA)
where:
Base-Base interactions energy: -399.227
where: short stacking energy: -148.850
Base-Backbone interact. energy: -0.496
local terms energy: -144.248927
where:
bonds (distance) C4'-P energy: -25.501
bonds (distance) P-C4' energy: -28.127
flat angles C4'-P-C4' energy: -29.879
flat angles P-C4'-P energy: -20.872
tors. eta vs tors. theta energy: -39.871
Dist. restrs. and SS energy: 3.350 (S_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: 224
Temperature: 1.250000
Total energy: -545.678701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.678701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.087522 (E_RNA)
where:
Base-Base interactions energy: -412.846
where: short stacking energy: -150.633
Base-Backbone interact. energy: 0.044
local terms energy: -134.286131
where:
bonds (distance) C4'-P energy: -19.897
bonds (distance) P-C4' energy: -22.516
flat angles C4'-P-C4' energy: -29.420
flat angles P-C4'-P energy: -21.314
tors. eta vs tors. theta energy: -41.140
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -542.624701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.624701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.809542 (E_RNA)
where:
Base-Base interactions energy: -407.323
where: short stacking energy: -149.797
Base-Backbone interact. energy: -0.323
local terms energy: -136.163454
where:
bonds (distance) C4'-P energy: -18.092
bonds (distance) P-C4' energy: -26.340
flat angles C4'-P-C4' energy: -30.236
flat angles P-C4'-P energy: -20.376
tors. eta vs tors. theta energy: -41.119
Dist. restrs. and SS energy: 1.185 (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: 6
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -515.446060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.446060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.803007 (E_RNA)
where:
Base-Base interactions energy: -396.275
where: short stacking energy: -150.425
Base-Backbone interact. energy: -0.786
local terms energy: -120.741310
where:
bonds (distance) C4'-P energy: -23.586
bonds (distance) P-C4' energy: -23.078
flat angles C4'-P-C4' energy: -23.166
flat angles P-C4'-P energy: -11.630
tors. eta vs tors. theta energy: -39.281
Dist. restrs. and SS energy: 2.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -633.800158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.800158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.108591 (E_RNA)
where:
Base-Base interactions energy: -466.879
where: short stacking energy: -177.656
Base-Backbone interact. energy: -0.164
local terms energy: -167.065575
where:
bonds (distance) C4'-P energy: -31.123
bonds (distance) P-C4' energy: -28.070
flat angles C4'-P-C4' energy: -28.906
flat angles P-C4'-P energy: -27.302
tors. eta vs tors. theta energy: -51.664
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -629.778371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.778371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.138928 (E_RNA)
where:
Base-Base interactions energy: -463.010
where: short stacking energy: -178.862
Base-Backbone interact. energy: -0.001
local terms energy: -168.124633
where:
bonds (distance) C4'-P energy: -31.683
bonds (distance) P-C4' energy: -28.685
flat angles C4'-P-C4' energy: -29.877
flat angles P-C4'-P energy: -24.340
tors. eta vs tors. theta energy: -53.539
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -628.129107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.129107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.183990 (E_RNA)
where:
Base-Base interactions energy: -462.822
where: short stacking energy: -177.028
Base-Backbone interact. energy: -0.002
local terms energy: -165.360138
where:
bonds (distance) C4'-P energy: -29.714
bonds (distance) P-C4' energy: -27.331
flat angles C4'-P-C4' energy: -30.482
flat angles P-C4'-P energy: -23.789
tors. eta vs tors. theta energy: -54.044
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -608.544908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.544908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.763790 (E_RNA)
where:
Base-Base interactions energy: -441.768
where: short stacking energy: -163.749
Base-Backbone interact. energy: -0.318
local terms energy: -166.677509
where:
bonds (distance) C4'-P energy: -26.150
bonds (distance) P-C4' energy: -30.699
flat angles C4'-P-C4' energy: -32.172
flat angles P-C4'-P energy: -25.777
tors. eta vs tors. theta energy: -51.879
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -584.685391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.685391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.280169 (E_RNA)
where:
Base-Base interactions energy: -429.767
where: short stacking energy: -159.433
Base-Backbone interact. energy: -1.605
local terms energy: -153.907794
where:
bonds (distance) C4'-P energy: -27.316
bonds (distance) P-C4' energy: -27.983
flat angles C4'-P-C4' energy: -31.921
flat angles P-C4'-P energy: -26.216
tors. eta vs tors. theta energy: -40.471
Dist. restrs. and SS energy: 0.595 (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: 1
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -546.348380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.348380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.592582 (E_RNA)
where:
Base-Base interactions energy: -410.902
where: short stacking energy: -153.727
Base-Backbone interact. energy: -1.352
local terms energy: -134.338573
where:
bonds (distance) C4'-P energy: -24.162
bonds (distance) P-C4' energy: -22.760
flat angles C4'-P-C4' energy: -26.701
flat angles P-C4'-P energy: -20.806
tors. eta vs tors. theta energy: -39.909
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -573.017483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.017483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.492197 (E_RNA)
where:
Base-Base interactions energy: -425.308
where: short stacking energy: -157.994
Base-Backbone interact. energy: 0.410
local terms energy: -148.594794
where:
bonds (distance) C4'-P energy: -19.044
bonds (distance) P-C4' energy: -29.536
flat angles C4'-P-C4' energy: -34.410
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -41.857
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -557.722136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.722136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.522408 (E_RNA)
where:
Base-Base interactions energy: -414.742
where: short stacking energy: -153.988
Base-Backbone interact. energy: 5.285
local terms energy: -149.065678
where:
bonds (distance) C4'-P energy: -24.513
bonds (distance) P-C4' energy: -26.856
flat angles C4'-P-C4' energy: -29.741
flat angles P-C4'-P energy: -23.263
tors. eta vs tors. theta energy: -44.692
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -555.579757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.579757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.028415 (E_RNA)
where:
Base-Base interactions energy: -416.015
where: short stacking energy: -153.704
Base-Backbone interact. energy: -1.119
local terms energy: -138.893721
where:
bonds (distance) C4'-P energy: -24.250
bonds (distance) P-C4' energy: -28.910
flat angles C4'-P-C4' energy: -29.423
flat angles P-C4'-P energy: -16.189
tors. eta vs tors. theta energy: -40.122
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -521.679329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.679329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.517658 (E_RNA)
where:
Base-Base interactions energy: -388.747
where: short stacking energy: -141.251
Base-Backbone interact. energy: -0.873
local terms energy: -132.898276
where:
bonds (distance) C4'-P energy: -24.858
bonds (distance) P-C4' energy: -16.199
flat angles C4'-P-C4' energy: -29.219
flat angles P-C4'-P energy: -21.431
tors. eta vs tors. theta energy: -41.190
Dist. restrs. and SS energy: 0.838 (S_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: 226
Temperature: 0.900000
Total energy: -634.310733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.310733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.410012 (E_RNA)
where:
Base-Base interactions energy: -468.444
where: short stacking energy: -177.263
Base-Backbone interact. energy: -0.124
local terms energy: -165.842138
where:
bonds (distance) C4'-P energy: -23.324
bonds (distance) P-C4' energy: -30.016
flat angles C4'-P-C4' energy: -35.634
flat angles P-C4'-P energy: -26.919
tors. eta vs tors. theta energy: -49.949
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -632.905722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.905722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.063374 (E_RNA)
where:
Base-Base interactions energy: -465.826
where: short stacking energy: -178.586
Base-Backbone interact. energy: -0.002
local terms energy: -167.235859
where:
bonds (distance) C4'-P energy: -24.118
bonds (distance) P-C4' energy: -31.188
flat angles C4'-P-C4' energy: -36.060
flat angles P-C4'-P energy: -23.484
tors. eta vs tors. theta energy: -52.385
Dist. restrs. and SS energy: 0.158 (S_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: 226
Temperature: 1.000000
Total energy: -641.523767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.523767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.884506 (E_RNA)
where:
Base-Base interactions energy: -464.875
where: short stacking energy: -182.321
Base-Backbone interact. energy: -0.001
local terms energy: -177.008010
where:
bonds (distance) C4'-P energy: -26.758
bonds (distance) P-C4' energy: -30.627
flat angles C4'-P-C4' energy: -35.167
flat angles P-C4'-P energy: -30.759
tors. eta vs tors. theta energy: -53.697
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -613.188028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.188028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.503061 (E_RNA)
where:
Base-Base interactions energy: -446.288
where: short stacking energy: -175.452
Base-Backbone interact. energy: -0.269
local terms energy: -166.945899
where:
bonds (distance) C4'-P energy: -26.315
bonds (distance) P-C4' energy: -32.269
flat angles C4'-P-C4' energy: -35.365
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -52.406
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -554.459543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.459543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.016197 (E_RNA)
where:
Base-Base interactions energy: -408.265
where: short stacking energy: -155.535
Base-Backbone interact. energy: -0.705
local terms energy: -146.046214
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -25.398
flat angles C4'-P-C4' energy: -32.390
flat angles P-C4'-P energy: -22.667
tors. eta vs tors. theta energy: -39.312
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -561.720520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.720520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.889596 (E_RNA)
where:
Base-Base interactions energy: -427.907
where: short stacking energy: -155.271
Base-Backbone interact. energy: 0.231
local terms energy: -134.213121
where:
bonds (distance) C4'-P energy: -18.258
bonds (distance) P-C4' energy: -18.578
flat angles C4'-P-C4' energy: -30.882
flat angles P-C4'-P energy: -21.857
tors. eta vs tors. theta energy: -44.638
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -561.845930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.845930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.967198 (E_RNA)
where:
Base-Base interactions energy: -422.805
where: short stacking energy: -159.272
Base-Backbone interact. energy: -1.158
local terms energy: -139.004269
where:
bonds (distance) C4'-P energy: -25.850
bonds (distance) P-C4' energy: -26.102
flat angles C4'-P-C4' energy: -27.293
flat angles P-C4'-P energy: -17.320
tors. eta vs tors. theta energy: -42.440
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -553.493677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.493677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.939392 (E_RNA)
where:
Base-Base interactions energy: -411.548
where: short stacking energy: -147.072
Base-Backbone interact. energy: 3.376
local terms energy: -145.766830
where:
bonds (distance) C4'-P energy: -20.884
bonds (distance) P-C4' energy: -28.628
flat angles C4'-P-C4' energy: -34.166
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -40.625
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -556.978757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.978757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.770751 (E_RNA)
where:
Base-Base interactions energy: -403.377
where: short stacking energy: -150.901
Base-Backbone interact. energy: -1.031
local terms energy: -153.362661
where:
bonds (distance) C4'-P energy: -22.891
bonds (distance) P-C4' energy: -32.304
flat angles C4'-P-C4' energy: -35.577
flat angles P-C4'-P energy: -23.209
tors. eta vs tors. theta energy: -39.382
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -513.570886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.570886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.983135 (E_RNA)
where:
Base-Base interactions energy: -386.831
where: short stacking energy: -141.937
Base-Backbone interact. energy: 0.620
local terms energy: -131.772081
where:
bonds (distance) C4'-P energy: -28.538
bonds (distance) P-C4' energy: -21.628
flat angles C4'-P-C4' energy: -22.986
flat angles P-C4'-P energy: -19.380
tors. eta vs tors. theta energy: -39.240
Dist. restrs. and SS energy: 4.412 (S_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: 227
Temperature: 0.900000
Total energy: -644.780869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.780869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.858739 (E_RNA)
where:
Base-Base interactions energy: -474.627
where: short stacking energy: -179.499
Base-Backbone interact. energy: -0.575
local terms energy: -171.588276
where:
bonds (distance) C4'-P energy: -29.167
bonds (distance) P-C4' energy: -32.043
flat angles C4'-P-C4' energy: -31.521
flat angles P-C4'-P energy: -26.165
tors. eta vs tors. theta energy: -52.692
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -621.195885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.195885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.390491 (E_RNA)
where:
Base-Base interactions energy: -459.916
where: short stacking energy: -173.650
Base-Backbone interact. energy: -0.003
local terms energy: -161.472318
where:
bonds (distance) C4'-P energy: -28.844
bonds (distance) P-C4' energy: -25.625
flat angles C4'-P-C4' energy: -30.579
flat angles P-C4'-P energy: -24.679
tors. eta vs tors. theta energy: -51.745
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -630.430248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.430248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.977690 (E_RNA)
where:
Base-Base interactions energy: -459.979
where: short stacking energy: -173.563
Base-Backbone interact. energy: 0.173
local terms energy: -171.171784
where:
bonds (distance) C4'-P energy: -26.999
bonds (distance) P-C4' energy: -29.295
flat angles C4'-P-C4' energy: -34.928
flat angles P-C4'-P energy: -28.014
tors. eta vs tors. theta energy: -51.937
Dist. restrs. and SS energy: 0.547 (S_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: -614.913591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.913591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.025088 (E_RNA)
where:
Base-Base interactions energy: -459.850
where: short stacking energy: -171.389
Base-Backbone interact. energy: 2.704
local terms energy: -157.878340
where:
bonds (distance) C4'-P energy: -22.838
bonds (distance) P-C4' energy: -25.678
flat angles C4'-P-C4' energy: -37.616
flat angles P-C4'-P energy: -19.127
tors. eta vs tors. theta energy: -52.620
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -556.193555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.193555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.050498 (E_RNA)
where:
Base-Base interactions energy: -411.918
where: short stacking energy: -149.346
Base-Backbone interact. energy: -0.319
local terms energy: -144.813243
where:
bonds (distance) C4'-P energy: -27.935
bonds (distance) P-C4' energy: -27.599
flat angles C4'-P-C4' energy: -29.197
flat angles P-C4'-P energy: -18.053
tors. eta vs tors. theta energy: -42.029
Dist. restrs. and SS energy: 0.857 (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: 3
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -572.116979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.116979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.614495 (E_RNA)
where:
Base-Base interactions energy: -427.271
where: short stacking energy: -154.546
Base-Backbone interact. energy: 0.468
local terms energy: -145.811760
where:
bonds (distance) C4'-P energy: -22.433
bonds (distance) P-C4' energy: -27.533
flat angles C4'-P-C4' energy: -32.470
flat angles P-C4'-P energy: -23.160
tors. eta vs tors. theta energy: -40.215
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -566.364973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.364973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.606953 (E_RNA)
where:
Base-Base interactions energy: -433.563
where: short stacking energy: -159.874
Base-Backbone interact. energy: 1.048
local terms energy: -134.091411
where:
bonds (distance) C4'-P energy: -16.277
bonds (distance) P-C4' energy: -23.598
flat angles C4'-P-C4' energy: -34.456
flat angles P-C4'-P energy: -17.157
tors. eta vs tors. theta energy: -42.604
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -536.246408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.246408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.761011 (E_RNA)
where:
Base-Base interactions energy: -398.856
where: short stacking energy: -141.917
Base-Backbone interact. energy: -0.624
local terms energy: -137.281321
where:
bonds (distance) C4'-P energy: -16.221
bonds (distance) P-C4' energy: -24.789
flat angles C4'-P-C4' energy: -31.797
flat angles P-C4'-P energy: -24.217
tors. eta vs tors. theta energy: -40.258
Dist. restrs. and SS energy: 0.515 (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: 7
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -531.731161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.731161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.300514 (E_RNA)
where:
Base-Base interactions energy: -409.366
where: short stacking energy: -148.020
Base-Backbone interact. energy: 3.237
local terms energy: -126.171359
where:
bonds (distance) C4'-P energy: -17.292
bonds (distance) P-C4' energy: -15.794
flat angles C4'-P-C4' energy: -32.763
flat angles P-C4'-P energy: -20.187
tors. eta vs tors. theta energy: -40.135
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -520.824640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.824640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.788310 (E_RNA)
where:
Base-Base interactions energy: -395.606
where: short stacking energy: -145.361
Base-Backbone interact. energy: -0.427
local terms energy: -125.755556
where:
bonds (distance) C4'-P energy: -21.071
bonds (distance) P-C4' energy: -25.440
flat angles C4'-P-C4' energy: -28.343
flat angles P-C4'-P energy: -15.834
tors. eta vs tors. theta energy: -35.067
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -638.883878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.883878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.043195 (E_RNA)
where:
Base-Base interactions energy: -468.962
where: short stacking energy: -182.031
Base-Backbone interact. energy: -0.000
local terms energy: -170.080484
where:
bonds (distance) C4'-P energy: -27.967
bonds (distance) P-C4' energy: -31.928
flat angles C4'-P-C4' energy: -33.057
flat angles P-C4'-P energy: -24.060
tors. eta vs tors. theta energy: -53.068
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -614.147064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.147064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.343941 (E_RNA)
where:
Base-Base interactions energy: -455.804
where: short stacking energy: -170.922
Base-Backbone interact. energy: -0.235
local terms energy: -158.304861
where:
bonds (distance) C4'-P energy: -21.641
bonds (distance) P-C4' energy: -27.908
flat angles C4'-P-C4' energy: -30.643
flat angles P-C4'-P energy: -26.186
tors. eta vs tors. theta energy: -51.927
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -624.607531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.607531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.956656 (E_RNA)
where:
Base-Base interactions energy: -457.051
where: short stacking energy: -171.580
Base-Backbone interact. energy: -0.157
local terms energy: -167.748735
where:
bonds (distance) C4'-P energy: -23.195
bonds (distance) P-C4' energy: -32.337
flat angles C4'-P-C4' energy: -34.580
flat angles P-C4'-P energy: -24.265
tors. eta vs tors. theta energy: -53.373
Dist. restrs. and SS energy: 0.349 (S_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: 228
Temperature: 1.050000
Total energy: -611.941456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.941456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.202982 (E_RNA)
where:
Base-Base interactions energy: -444.971
where: short stacking energy: -174.032
Base-Backbone interact. energy: 0.626
local terms energy: -167.858211
where:
bonds (distance) C4'-P energy: -23.144
bonds (distance) P-C4' energy: -27.608
flat angles C4'-P-C4' energy: -37.283
flat angles P-C4'-P energy: -26.275
tors. eta vs tors. theta energy: -53.547
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -591.517783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.517783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.085583 (E_RNA)
where:
Base-Base interactions energy: -446.435
where: short stacking energy: -165.050
Base-Backbone interact. energy: 1.090
local terms energy: -146.741057
where:
bonds (distance) C4'-P energy: -24.332
bonds (distance) P-C4' energy: -26.119
flat angles C4'-P-C4' energy: -30.510
flat angles P-C4'-P energy: -21.946
tors. eta vs tors. theta energy: -43.834
Dist. restrs. and SS energy: 0.568 (S_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: 228
Temperature: 1.150000
Total energy: -539.488076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.488076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.327154 (E_RNA)
where:
Base-Base interactions energy: -398.244
where: short stacking energy: -145.972
Base-Backbone interact. energy: -0.437
local terms energy: -145.645704
where:
bonds (distance) C4'-P energy: -25.059
bonds (distance) P-C4' energy: -29.024
flat angles C4'-P-C4' energy: -28.293
flat angles P-C4'-P energy: -24.107
tors. eta vs tors. theta energy: -39.163
Dist. restrs. and SS energy: 4.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -569.269435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.269435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.835269 (E_RNA)
where:
Base-Base interactions energy: -422.138
where: short stacking energy: -158.326
Base-Backbone interact. energy: -0.538
local terms energy: -147.160054
where:
bonds (distance) C4'-P energy: -21.248
bonds (distance) P-C4' energy: -30.058
flat angles C4'-P-C4' energy: -33.448
flat angles P-C4'-P energy: -19.888
tors. eta vs tors. theta energy: -42.518
Dist. restrs. and SS energy: 0.566 (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: 228
Temperature: 1.250000
Total energy: -529.999986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.999986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.791034 (E_RNA)
where:
Base-Base interactions energy: -394.023
where: short stacking energy: -146.745
Base-Backbone interact. energy: 0.944
local terms energy: -137.712147
where:
bonds (distance) C4'-P energy: -21.695
bonds (distance) P-C4' energy: -22.384
flat angles C4'-P-C4' energy: -31.121
flat angles P-C4'-P energy: -21.627
tors. eta vs tors. theta energy: -40.885
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -537.001299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.001299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.319823 (E_RNA)
where:
Base-Base interactions energy: -396.854
where: short stacking energy: -151.046
Base-Backbone interact. energy: -1.178
local terms energy: -140.287456
where:
bonds (distance) C4'-P energy: -24.612
bonds (distance) P-C4' energy: -24.126
flat angles C4'-P-C4' energy: -30.340
flat angles P-C4'-P energy: -19.851
tors. eta vs tors. theta energy: -41.359
Dist. restrs. and SS energy: 1.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -513.867811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.867811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.013469 (E_RNA)
where:
Base-Base interactions energy: -386.606
where: short stacking energy: -144.759
Base-Backbone interact. energy: 1.207
local terms energy: -133.614152
where:
bonds (distance) C4'-P energy: -23.285
bonds (distance) P-C4' energy: -27.848
flat angles C4'-P-C4' energy: -26.209
flat angles P-C4'-P energy: -16.536
tors. eta vs tors. theta energy: -39.735
Dist. restrs. and SS energy: 5.146 (S_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: 229
Temperature: 0.900000
Total energy: -633.912391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.912391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.265086 (E_RNA)
where:
Base-Base interactions energy: -467.289
where: short stacking energy: -182.598
Base-Backbone interact. energy: -0.000
local terms energy: -167.615267
where:
bonds (distance) C4'-P energy: -26.087
bonds (distance) P-C4' energy: -26.376
flat angles C4'-P-C4' energy: -33.892
flat angles P-C4'-P energy: -27.829
tors. eta vs tors. theta energy: -53.432
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -638.396209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.396209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.626426 (E_RNA)
where:
Base-Base interactions energy: -463.464
where: short stacking energy: -175.924
Base-Backbone interact. energy: -0.125
local terms energy: -175.037741
where:
bonds (distance) C4'-P energy: -28.911
bonds (distance) P-C4' energy: -27.699
flat angles C4'-P-C4' energy: -35.961
flat angles P-C4'-P energy: -28.357
tors. eta vs tors. theta energy: -54.110
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -617.403022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.403022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.705642 (E_RNA)
where:
Base-Base interactions energy: -455.412
where: short stacking energy: -175.024
Base-Backbone interact. energy: -0.346
local terms energy: -161.947164
where:
bonds (distance) C4'-P energy: -30.427
bonds (distance) P-C4' energy: -24.998
flat angles C4'-P-C4' energy: -33.728
flat angles P-C4'-P energy: -21.682
tors. eta vs tors. theta energy: -51.113
Dist. restrs. and SS energy: 0.303 (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: 8
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -617.297966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.297966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.693917 (E_RNA)
where:
Base-Base interactions energy: -448.144
where: short stacking energy: -173.581
Base-Backbone interact. energy: -0.033
local terms energy: -169.517195
where:
bonds (distance) C4'-P energy: -28.774
bonds (distance) P-C4' energy: -31.035
flat angles C4'-P-C4' energy: -36.263
flat angles P-C4'-P energy: -22.382
tors. eta vs tors. theta energy: -51.063
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -579.009363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.009363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.546637 (E_RNA)
where:
Base-Base interactions energy: -427.793
where: short stacking energy: -161.728
Base-Backbone interact. energy: -0.910
local terms energy: -150.843952
where:
bonds (distance) C4'-P energy: -27.541
bonds (distance) P-C4' energy: -26.399
flat angles C4'-P-C4' energy: -29.724
flat angles P-C4'-P energy: -21.725
tors. eta vs tors. theta energy: -45.455
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -560.971036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.971036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.292361 (E_RNA)
where:
Base-Base interactions energy: -408.834
where: short stacking energy: -149.994
Base-Backbone interact. energy: 0.279
local terms energy: -152.738078
where:
bonds (distance) C4'-P energy: -24.469
bonds (distance) P-C4' energy: -27.700
flat angles C4'-P-C4' energy: -35.080
flat angles P-C4'-P energy: -22.483
tors. eta vs tors. theta energy: -43.005
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -547.858801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.858801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.417039 (E_RNA)
where:
Base-Base interactions energy: -404.314
where: short stacking energy: -158.163
Base-Backbone interact. energy: -1.254
local terms energy: -143.848629
where:
bonds (distance) C4'-P energy: -19.214
bonds (distance) P-C4' energy: -26.762
flat angles C4'-P-C4' energy: -31.668
flat angles P-C4'-P energy: -23.915
tors. eta vs tors. theta energy: -42.290
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -549.027010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.027010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.445656 (E_RNA)
where:
Base-Base interactions energy: -409.375
where: short stacking energy: -148.930
Base-Backbone interact. energy: -0.063
local terms energy: -140.007448
where:
bonds (distance) C4'-P energy: -23.381
bonds (distance) P-C4' energy: -22.502
flat angles C4'-P-C4' energy: -29.058
flat angles P-C4'-P energy: -26.043
tors. eta vs tors. theta energy: -39.024
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -526.632929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.632929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.684035 (E_RNA)
where:
Base-Base interactions energy: -409.158
where: short stacking energy: -146.496
Base-Backbone interact. energy: 4.238
local terms energy: -122.764273
where:
bonds (distance) C4'-P energy: -21.845
bonds (distance) P-C4' energy: -18.868
flat angles C4'-P-C4' energy: -25.354
flat angles P-C4'-P energy: -17.488
tors. eta vs tors. theta energy: -39.210
Dist. restrs. and SS energy: 1.051 (S_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: 229
Temperature: 1.350000
Total energy: -534.923299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.923299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.710170 (E_RNA)
where:
Base-Base interactions energy: -400.377
where: short stacking energy: -145.581
Base-Backbone interact. energy: 8.655
local terms energy: -143.988662
where:
bonds (distance) C4'-P energy: -22.281
bonds (distance) P-C4' energy: -22.815
flat angles C4'-P-C4' energy: -32.264
flat angles P-C4'-P energy: -25.725
tors. eta vs tors. theta energy: -40.903
Dist. restrs. and SS energy: 0.787 (S_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: 230
Temperature: 0.900000
Total energy: -651.008921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.008921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.180408 (E_RNA)
where:
Base-Base interactions energy: -466.170
where: short stacking energy: -178.921
Base-Backbone interact. energy: -0.005
local terms energy: -185.005811
where:
bonds (distance) C4'-P energy: -35.046
bonds (distance) P-C4' energy: -33.520
flat angles C4'-P-C4' energy: -34.005
flat angles P-C4'-P energy: -30.238
tors. eta vs tors. theta energy: -52.196
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -626.144641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.144641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.745708 (E_RNA)
where:
Base-Base interactions energy: -452.758
where: short stacking energy: -170.532
Base-Backbone interact. energy: -0.001
local terms energy: -173.986983
where:
bonds (distance) C4'-P energy: -32.640
bonds (distance) P-C4' energy: -31.952
flat angles C4'-P-C4' energy: -34.982
flat angles P-C4'-P energy: -21.233
tors. eta vs tors. theta energy: -53.180
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -631.150005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.150005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.309812 (E_RNA)
where:
Base-Base interactions energy: -461.021
where: short stacking energy: -178.010
Base-Backbone interact. energy: -0.005
local terms energy: -170.284233
where:
bonds (distance) C4'-P energy: -28.831
bonds (distance) P-C4' energy: -30.889
flat angles C4'-P-C4' energy: -34.639
flat angles P-C4'-P energy: -22.327
tors. eta vs tors. theta energy: -53.599
Dist. restrs. and SS energy: 0.160 (S_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: 230
Temperature: 1.050000
Total energy: -617.357119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.357119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.456769 (E_RNA)
where:
Base-Base interactions energy: -456.253
where: short stacking energy: -177.065
Base-Backbone interact. energy: -0.086
local terms energy: -161.118480
where:
bonds (distance) C4'-P energy: -27.722
bonds (distance) P-C4' energy: -28.504
flat angles C4'-P-C4' energy: -32.832
flat angles P-C4'-P energy: -20.599
tors. eta vs tors. theta energy: -51.462
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -569.260581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.260581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.715450 (E_RNA)
where:
Base-Base interactions energy: -420.878
where: short stacking energy: -158.070
Base-Backbone interact. energy: -0.582
local terms energy: -148.256288
where:
bonds (distance) C4'-P energy: -26.968
bonds (distance) P-C4' energy: -29.112
flat angles C4'-P-C4' energy: -28.943
flat angles P-C4'-P energy: -21.622
tors. eta vs tors. theta energy: -41.611
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -563.497009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.497009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.776189 (E_RNA)
where:
Base-Base interactions energy: -421.906
where: short stacking energy: -157.515
Base-Backbone interact. energy: 2.022
local terms energy: -144.891301
where:
bonds (distance) C4'-P energy: -26.700
bonds (distance) P-C4' energy: -25.503
flat angles C4'-P-C4' energy: -24.545
flat angles P-C4'-P energy: -23.025
tors. eta vs tors. theta energy: -45.117
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -547.470074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.470074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.320151 (E_RNA)
where:
Base-Base interactions energy: -399.666
where: short stacking energy: -149.449
Base-Backbone interact. energy: -0.072
local terms energy: -149.581785
where:
bonds (distance) C4'-P energy: -22.079
bonds (distance) P-C4' energy: -27.710
flat angles C4'-P-C4' energy: -33.212
flat angles P-C4'-P energy: -24.372
tors. eta vs tors. theta energy: -42.209
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -536.516139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.516139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.823462 (E_RNA)
where:
Base-Base interactions energy: -397.530
where: short stacking energy: -146.407
Base-Backbone interact. energy: -1.386
local terms energy: -138.907049
where:
bonds (distance) C4'-P energy: -17.070
bonds (distance) P-C4' energy: -29.652
flat angles C4'-P-C4' energy: -29.315
flat angles P-C4'-P energy: -20.956
tors. eta vs tors. theta energy: -41.914
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -512.882372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.882372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.279852 (E_RNA)
where:
Base-Base interactions energy: -380.609
where: short stacking energy: -142.562
Base-Backbone interact. energy: -0.621
local terms energy: -137.050114
where:
bonds (distance) C4'-P energy: -16.921
bonds (distance) P-C4' energy: -29.166
flat angles C4'-P-C4' energy: -29.833
flat angles P-C4'-P energy: -21.914
tors. eta vs tors. theta energy: -39.216
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: 10, replica: 6
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -492.116629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.116629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.749953 (E_RNA)
where:
Base-Base interactions energy: -380.886
where: short stacking energy: -136.716
Base-Backbone interact. energy: -0.873
local terms energy: -112.990781
where:
bonds (distance) C4'-P energy: -16.160
bonds (distance) P-C4' energy: -13.903
flat angles C4'-P-C4' energy: -28.133
flat angles P-C4'-P energy: -20.922
tors. eta vs tors. theta energy: -33.873
Dist. restrs. and SS energy: 2.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -646.197989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.197989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.511038 (E_RNA)
where:
Base-Base interactions energy: -469.430
where: short stacking energy: -182.333
Base-Backbone interact. energy: -0.042
local terms energy: -177.039154
where:
bonds (distance) C4'-P energy: -30.701
bonds (distance) P-C4' energy: -33.080
flat angles C4'-P-C4' energy: -34.454
flat angles P-C4'-P energy: -26.738
tors. eta vs tors. theta energy: -52.067
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -630.802586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.802586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.914204 (E_RNA)
where:
Base-Base interactions energy: -465.203
where: short stacking energy: -177.655
Base-Backbone interact. energy: -0.241
local terms energy: -165.470111
where:
bonds (distance) C4'-P energy: -24.965
bonds (distance) P-C4' energy: -29.459
flat angles C4'-P-C4' energy: -31.259
flat angles P-C4'-P energy: -26.008
tors. eta vs tors. theta energy: -53.780
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -627.535358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.535358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.130187 (E_RNA)
where:
Base-Base interactions energy: -463.490
where: short stacking energy: -176.387
Base-Backbone interact. energy: -0.157
local terms energy: -164.482371
where:
bonds (distance) C4'-P energy: -17.760
bonds (distance) P-C4' energy: -29.083
flat angles C4'-P-C4' energy: -37.370
flat angles P-C4'-P energy: -26.508
tors. eta vs tors. theta energy: -53.761
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -611.705228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.705228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.223934 (E_RNA)
where:
Base-Base interactions energy: -449.148
where: short stacking energy: -171.782
Base-Backbone interact. energy: -0.001
local terms energy: -163.075189
where:
bonds (distance) C4'-P energy: -28.313
bonds (distance) P-C4' energy: -24.146
flat angles C4'-P-C4' energy: -35.415
flat angles P-C4'-P energy: -23.781
tors. eta vs tors. theta energy: -51.421
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -565.669619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.669619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.243937 (E_RNA)
where:
Base-Base interactions energy: -410.206
where: short stacking energy: -155.251
Base-Backbone interact. energy: -0.037
local terms energy: -156.001422
where:
bonds (distance) C4'-P energy: -22.901
bonds (distance) P-C4' energy: -32.849
flat angles C4'-P-C4' energy: -31.121
flat angles P-C4'-P energy: -25.509
tors. eta vs tors. theta energy: -43.622
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -556.608449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.608449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.158356 (E_RNA)
where:
Base-Base interactions energy: -420.282
where: short stacking energy: -156.629
Base-Backbone interact. energy: -2.211
local terms energy: -134.664673
where:
bonds (distance) C4'-P energy: -19.306
bonds (distance) P-C4' energy: -25.017
flat angles C4'-P-C4' energy: -30.672
flat angles P-C4'-P energy: -20.532
tors. eta vs tors. theta energy: -39.139
Dist. restrs. and SS energy: 0.550 (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: 3
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -561.514142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.514142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.880900 (E_RNA)
where:
Base-Base interactions energy: -431.198
where: short stacking energy: -163.274
Base-Backbone interact. energy: 0.263
local terms energy: -130.946460
where:
bonds (distance) C4'-P energy: -18.780
bonds (distance) P-C4' energy: -18.714
flat angles C4'-P-C4' energy: -28.999
flat angles P-C4'-P energy: -23.411
tors. eta vs tors. theta energy: -41.043
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -538.397128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.397128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.745255 (E_RNA)
where:
Base-Base interactions energy: -410.693
where: short stacking energy: -152.170
Base-Backbone interact. energy: -1.568
local terms energy: -126.483736
where:
bonds (distance) C4'-P energy: -17.787
bonds (distance) P-C4' energy: -22.408
flat angles C4'-P-C4' energy: -29.479
flat angles P-C4'-P energy: -18.556
tors. eta vs tors. theta energy: -38.253
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -509.711211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.711211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.686323 (E_RNA)
where:
Base-Base interactions energy: -379.804
where: short stacking energy: -144.586
Base-Backbone interact. energy: 5.189
local terms energy: -141.071347
where:
bonds (distance) C4'-P energy: -28.374
bonds (distance) P-C4' energy: -23.067
flat angles C4'-P-C4' energy: -30.838
flat angles P-C4'-P energy: -17.924
tors. eta vs tors. theta energy: -40.869
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: 10, replica: 6
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -508.940014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.940014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.235419 (E_RNA)
where:
Base-Base interactions energy: -379.229
where: short stacking energy: -143.238
Base-Backbone interact. energy: 0.793
local terms energy: -136.799529
where:
bonds (distance) C4'-P energy: -24.777
bonds (distance) P-C4' energy: -24.343
flat angles C4'-P-C4' energy: -28.776
flat angles P-C4'-P energy: -23.477
tors. eta vs tors. theta energy: -35.426
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: 4
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -639.393007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.393007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.626897 (E_RNA)
where:
Base-Base interactions energy: -468.925
where: short stacking energy: -176.702
Base-Backbone interact. energy: -0.292
local terms energy: -170.409845
where:
bonds (distance) C4'-P energy: -27.838
bonds (distance) P-C4' energy: -32.317
flat angles C4'-P-C4' energy: -33.869
flat angles P-C4'-P energy: -23.295
tors. eta vs tors. theta energy: -53.091
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -629.687140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.687140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.797229 (E_RNA)
where:
Base-Base interactions energy: -460.519
where: short stacking energy: -175.091
Base-Backbone interact. energy: -0.001
local terms energy: -169.276777
where:
bonds (distance) C4'-P energy: -27.083
bonds (distance) P-C4' energy: -26.211
flat angles C4'-P-C4' energy: -34.741
flat angles P-C4'-P energy: -27.117
tors. eta vs tors. theta energy: -54.124
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -620.569956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.569956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.702428 (E_RNA)
where:
Base-Base interactions energy: -459.009
where: short stacking energy: -172.435
Base-Backbone interact. energy: -0.002
local terms energy: -161.692026
where:
bonds (distance) C4'-P energy: -27.706
bonds (distance) P-C4' energy: -28.163
flat angles C4'-P-C4' energy: -27.797
flat angles P-C4'-P energy: -24.828
tors. eta vs tors. theta energy: -53.198
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -618.085980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.085980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.292482 (E_RNA)
where:
Base-Base interactions energy: -459.804
where: short stacking energy: -177.001
Base-Backbone interact. energy: -0.047
local terms energy: -158.502799
where:
bonds (distance) C4'-P energy: -22.424
bonds (distance) P-C4' energy: -30.027
flat angles C4'-P-C4' energy: -29.123
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -53.373
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -579.506912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.506912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.714830 (E_RNA)
where:
Base-Base interactions energy: -442.708
where: short stacking energy: -164.227
Base-Backbone interact. energy: 0.964
local terms energy: -137.970399
where:
bonds (distance) C4'-P energy: -16.551
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -31.299
flat angles P-C4'-P energy: -22.312
tors. eta vs tors. theta energy: -39.662
Dist. restrs. and SS energy: 0.208 (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: 10
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -560.099440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.099440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.556129 (E_RNA)
where:
Base-Base interactions energy: -425.219
where: short stacking energy: -154.229
Base-Backbone interact. energy: 2.236
local terms energy: -137.573591
where:
bonds (distance) C4'-P energy: -20.602
bonds (distance) P-C4' energy: -25.792
flat angles C4'-P-C4' energy: -30.941
flat angles P-C4'-P energy: -17.789
tors. eta vs tors. theta energy: -42.450
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -549.376864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.376864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.265324 (E_RNA)
where:
Base-Base interactions energy: -418.941
where: short stacking energy: -158.203
Base-Backbone interact. energy: 1.362
local terms energy: -136.686242
where:
bonds (distance) C4'-P energy: -24.459
bonds (distance) P-C4' energy: -18.192
flat angles C4'-P-C4' energy: -26.985
flat angles P-C4'-P energy: -22.742
tors. eta vs tors. theta energy: -44.309
Dist. restrs. and SS energy: 4.888 (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: 7
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -536.255078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.255078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.010442 (E_RNA)
where:
Base-Base interactions energy: -393.588
where: short stacking energy: -144.260
Base-Backbone interact. energy: -2.586
local terms energy: -141.836292
where:
bonds (distance) C4'-P energy: -18.225
bonds (distance) P-C4' energy: -23.934
flat angles C4'-P-C4' energy: -33.337
flat angles P-C4'-P energy: -24.201
tors. eta vs tors. theta energy: -42.139
Dist. restrs. and SS energy: 1.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -540.209002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.209002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.806163 (E_RNA)
where:
Base-Base interactions energy: -404.522
where: short stacking energy: -146.078
Base-Backbone interact. energy: 1.446
local terms energy: -137.729496
where:
bonds (distance) C4'-P energy: -26.664
bonds (distance) P-C4' energy: -21.134
flat angles C4'-P-C4' energy: -32.848
flat angles P-C4'-P energy: -15.409
tors. eta vs tors. theta energy: -41.675
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -499.151707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.151707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.441826 (E_RNA)
where:
Base-Base interactions energy: -379.071
where: short stacking energy: -139.805
Base-Backbone interact. energy: 0.820
local terms energy: -126.190345
where:
bonds (distance) C4'-P energy: -23.710
bonds (distance) P-C4' energy: -14.719
flat angles C4'-P-C4' energy: -28.721
flat angles P-C4'-P energy: -17.326
tors. eta vs tors. theta energy: -41.715
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: 4
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -636.443756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.443756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.739514 (E_RNA)
where:
Base-Base interactions energy: -466.096
where: short stacking energy: -178.903
Base-Backbone interact. energy: -0.122
local terms energy: -170.521487
where:
bonds (distance) C4'-P energy: -30.970
bonds (distance) P-C4' energy: -26.135
flat angles C4'-P-C4' energy: -35.361
flat angles P-C4'-P energy: -26.101
tors. eta vs tors. theta energy: -51.955
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -624.280577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.280577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.649996 (E_RNA)
where:
Base-Base interactions energy: -456.517
where: short stacking energy: -171.799
Base-Backbone interact. energy: -0.004
local terms energy: -168.128957
where:
bonds (distance) C4'-P energy: -30.086
bonds (distance) P-C4' energy: -28.377
flat angles C4'-P-C4' energy: -33.104
flat angles P-C4'-P energy: -26.133
tors. eta vs tors. theta energy: -50.429
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -629.887225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.887225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.288290 (E_RNA)
where:
Base-Base interactions energy: -464.175
where: short stacking energy: -178.320
Base-Backbone interact. energy: 0.452
local terms energy: -166.564847
where:
bonds (distance) C4'-P energy: -27.217
bonds (distance) P-C4' energy: -31.054
flat angles C4'-P-C4' energy: -31.488
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -52.655
Dist. restrs. and SS energy: 0.401 (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: 5
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -619.254261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.254261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.474796 (E_RNA)
where:
Base-Base interactions energy: -461.043
where: short stacking energy: -174.290
Base-Backbone interact. energy: -0.005
local terms energy: -158.426877
where:
bonds (distance) C4'-P energy: -26.150
bonds (distance) P-C4' energy: -25.514
flat angles C4'-P-C4' energy: -30.793
flat angles P-C4'-P energy: -24.454
tors. eta vs tors. theta energy: -51.515
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -565.028747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.028747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.374451 (E_RNA)
where:
Base-Base interactions energy: -428.996
where: short stacking energy: -153.308
Base-Backbone interact. energy: 0.011
local terms energy: -136.390249
where:
bonds (distance) C4'-P energy: -20.886
bonds (distance) P-C4' energy: -22.471
flat angles C4'-P-C4' energy: -28.092
flat angles P-C4'-P energy: -25.974
tors. eta vs tors. theta energy: -38.968
Dist. restrs. and SS energy: 0.346 (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: 10
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -568.899316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.899316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.314775 (E_RNA)
where:
Base-Base interactions energy: -435.546
where: short stacking energy: -156.960
Base-Backbone interact. energy: 1.417
local terms energy: -135.186202
where:
bonds (distance) C4'-P energy: -22.792
bonds (distance) P-C4' energy: -18.983
flat angles C4'-P-C4' energy: -30.309
flat angles P-C4'-P energy: -22.243
tors. eta vs tors. theta energy: -40.859
Dist. restrs. and SS energy: 0.415 (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: 3
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -539.421808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.421808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.691638 (E_RNA)
where:
Base-Base interactions energy: -405.757
where: short stacking energy: -143.721
Base-Backbone interact. energy: 0.478
local terms energy: -134.412212
where:
bonds (distance) C4'-P energy: -23.053
bonds (distance) P-C4' energy: -23.381
flat angles C4'-P-C4' energy: -24.581
flat angles P-C4'-P energy: -24.209
tors. eta vs tors. theta energy: -39.188
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -545.688058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.688058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.873500 (E_RNA)
where:
Base-Base interactions energy: -411.153
where: short stacking energy: -152.620
Base-Backbone interact. energy: -0.483
local terms energy: -135.237134
where:
bonds (distance) C4'-P energy: -25.102
bonds (distance) P-C4' energy: -27.830
flat angles C4'-P-C4' energy: -25.821
flat angles P-C4'-P energy: -17.346
tors. eta vs tors. theta energy: -39.139
Dist. restrs. and SS energy: 1.185 (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: 6
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -542.245621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.245621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.852079 (E_RNA)
where:
Base-Base interactions energy: -404.100
where: short stacking energy: -144.908
Base-Backbone interact. energy: 1.787
local terms energy: -140.539717
where:
bonds (distance) C4'-P energy: -23.181
bonds (distance) P-C4' energy: -26.592
flat angles C4'-P-C4' energy: -31.715
flat angles P-C4'-P energy: -18.809
tors. eta vs tors. theta energy: -40.242
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -497.027917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.027917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.226291 (E_RNA)
where:
Base-Base interactions energy: -384.607
where: short stacking energy: -136.428
Base-Backbone interact. energy: 5.495
local terms energy: -119.113909
where:
bonds (distance) C4'-P energy: -21.205
bonds (distance) P-C4' energy: -25.168
flat angles C4'-P-C4' energy: -21.070
flat angles P-C4'-P energy: -14.124
tors. eta vs tors. theta energy: -37.547
Dist. restrs. and SS energy: 1.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -638.209190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.209190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.492028 (E_RNA)
where:
Base-Base interactions energy: -468.090
where: short stacking energy: -180.804
Base-Backbone interact. energy: -0.002
local terms energy: -170.400309
where:
bonds (distance) C4'-P energy: -32.094
bonds (distance) P-C4' energy: -28.479
flat angles C4'-P-C4' energy: -33.342
flat angles P-C4'-P energy: -24.385
tors. eta vs tors. theta energy: -52.100
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -626.924525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.924525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.535090 (E_RNA)
where:
Base-Base interactions energy: -457.315
where: short stacking energy: -175.286
Base-Backbone interact. energy: -0.043
local terms energy: -170.177502
where:
bonds (distance) C4'-P energy: -27.793
bonds (distance) P-C4' energy: -30.951
flat angles C4'-P-C4' energy: -34.635
flat angles P-C4'-P energy: -27.367
tors. eta vs tors. theta energy: -49.432
Dist. restrs. and SS energy: 0.611 (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: 8
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -622.420072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.420072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.537447 (E_RNA)
where:
Base-Base interactions energy: -462.130
where: short stacking energy: -181.087
Base-Backbone interact. energy: -0.002
local terms energy: -160.404936
where:
bonds (distance) C4'-P energy: -22.837
bonds (distance) P-C4' energy: -27.192
flat angles C4'-P-C4' energy: -33.673
flat angles P-C4'-P energy: -23.028
tors. eta vs tors. theta energy: -53.675
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -618.491730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.491730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.762288 (E_RNA)
where:
Base-Base interactions energy: -453.840
where: short stacking energy: -171.255
Base-Backbone interact. energy: -0.003
local terms energy: -164.918654
where:
bonds (distance) C4'-P energy: -28.792
bonds (distance) P-C4' energy: -28.826
flat angles C4'-P-C4' energy: -31.117
flat angles P-C4'-P energy: -25.653
tors. eta vs tors. theta energy: -50.531
Dist. restrs. and SS energy: 0.271 (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: 10
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -570.356774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.356774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.985631 (E_RNA)
where:
Base-Base interactions energy: -420.252
where: short stacking energy: -151.587
Base-Backbone interact. energy: -0.305
local terms energy: -151.275490
where:
bonds (distance) C4'-P energy: -26.224
bonds (distance) P-C4' energy: -30.664
flat angles C4'-P-C4' energy: -30.157
flat angles P-C4'-P energy: -20.127
tors. eta vs tors. theta energy: -44.103
Dist. restrs. and SS energy: 0.629 (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: 9
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -584.804899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.804899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.152911 (E_RNA)
where:
Base-Base interactions energy: -427.749
where: short stacking energy: -158.060
Base-Backbone interact. energy: 1.909
local terms energy: -159.312608
where:
bonds (distance) C4'-P energy: -26.661
bonds (distance) P-C4' energy: -36.166
flat angles C4'-P-C4' energy: -32.325
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -42.062
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -559.655359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.655359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.101664 (E_RNA)
where:
Base-Base interactions energy: -430.522
where: short stacking energy: -156.962
Base-Backbone interact. energy: -0.131
local terms energy: -129.448397
where:
bonds (distance) C4'-P energy: -18.539
bonds (distance) P-C4' energy: -25.388
flat angles C4'-P-C4' energy: -32.198
flat angles P-C4'-P energy: -12.749
tors. eta vs tors. theta energy: -40.575
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -534.553000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.553000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.790537 (E_RNA)
where:
Base-Base interactions energy: -391.313
where: short stacking energy: -146.137
Base-Backbone interact. energy: 2.465
local terms energy: -147.942072
where:
bonds (distance) C4'-P energy: -26.230
bonds (distance) P-C4' energy: -28.803
flat angles C4'-P-C4' energy: -28.426
flat angles P-C4'-P energy: -25.360
tors. eta vs tors. theta energy: -39.123
Dist. restrs. and SS energy: 2.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -521.121498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.121498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.254504 (E_RNA)
where:
Base-Base interactions energy: -387.985
where: short stacking energy: -141.587
Base-Backbone interact. energy: -0.025
local terms energy: -134.244278
where:
bonds (distance) C4'-P energy: -20.340
bonds (distance) P-C4' energy: -27.263
flat angles C4'-P-C4' energy: -28.158
flat angles P-C4'-P energy: -18.773
tors. eta vs tors. theta energy: -39.710
Dist. restrs. and SS energy: 1.133 (S_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: 234
Temperature: 1.350000
Total energy: -520.662303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.662303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.765203 (E_RNA)
where:
Base-Base interactions energy: -395.719
where: short stacking energy: -145.296
Base-Backbone interact. energy: 0.756
local terms energy: -126.802405
where:
bonds (distance) C4'-P energy: -15.325
bonds (distance) P-C4' energy: -27.216
flat angles C4'-P-C4' energy: -26.296
flat angles P-C4'-P energy: -16.715
tors. eta vs tors. theta energy: -41.250
Dist. restrs. and SS energy: 1.103 (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: 2
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -644.439927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.439927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.828442 (E_RNA)
where:
Base-Base interactions energy: -465.340
where: short stacking energy: -178.762
Base-Backbone interact. energy: -0.004
local terms energy: -179.484023
where:
bonds (distance) C4'-P energy: -30.832
bonds (distance) P-C4' energy: -35.276
flat angles C4'-P-C4' energy: -33.547
flat angles P-C4'-P energy: -25.433
tors. eta vs tors. theta energy: -54.397
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -633.146956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.146956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.272605 (E_RNA)
where:
Base-Base interactions energy: -456.796
where: short stacking energy: -174.266
Base-Backbone interact. energy: -0.007
local terms energy: -176.469757
where:
bonds (distance) C4'-P energy: -29.313
bonds (distance) P-C4' energy: -32.059
flat angles C4'-P-C4' energy: -32.854
flat angles P-C4'-P energy: -28.618
tors. eta vs tors. theta energy: -53.626
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -624.913581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.913581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.166257 (E_RNA)
where:
Base-Base interactions energy: -454.803
where: short stacking energy: -174.955
Base-Backbone interact. energy: -0.005
local terms energy: -170.358709
where:
bonds (distance) C4'-P energy: -31.426
bonds (distance) P-C4' energy: -32.558
flat angles C4'-P-C4' energy: -30.387
flat angles P-C4'-P energy: -22.509
tors. eta vs tors. theta energy: -53.481
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -626.416397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.416397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.635955 (E_RNA)
where:
Base-Base interactions energy: -460.001
where: short stacking energy: -176.233
Base-Backbone interact. energy: -0.000
local terms energy: -166.634451
where:
bonds (distance) C4'-P energy: -25.051
bonds (distance) P-C4' energy: -29.001
flat angles C4'-P-C4' energy: -33.263
flat angles P-C4'-P energy: -29.150
tors. eta vs tors. theta energy: -50.169
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -590.465409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.465409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.811020 (E_RNA)
where:
Base-Base interactions energy: -438.839
where: short stacking energy: -161.815
Base-Backbone interact. energy: 2.527
local terms energy: -154.499831
where:
bonds (distance) C4'-P energy: -22.376
bonds (distance) P-C4' energy: -31.161
flat angles C4'-P-C4' energy: -32.709
flat angles P-C4'-P energy: -24.414
tors. eta vs tors. theta energy: -43.838
Dist. restrs. and SS energy: 0.346 (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: 9
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -575.283835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.283835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.054592 (E_RNA)
where:
Base-Base interactions energy: -420.262
where: short stacking energy: -153.847
Base-Backbone interact. energy: 1.508
local terms energy: -157.301070
where:
bonds (distance) C4'-P energy: -26.907
bonds (distance) P-C4' energy: -26.710
flat angles C4'-P-C4' energy: -36.331
flat angles P-C4'-P energy: -25.591
tors. eta vs tors. theta energy: -41.763
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -563.292196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.292196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.084913 (E_RNA)
where:
Base-Base interactions energy: -413.317
where: short stacking energy: -156.162
Base-Backbone interact. energy: -0.734
local terms energy: -151.033862
where:
bonds (distance) C4'-P energy: -27.867
bonds (distance) P-C4' energy: -18.537
flat angles C4'-P-C4' energy: -33.056
flat angles P-C4'-P energy: -26.751
tors. eta vs tors. theta energy: -44.823
Dist. restrs. and SS energy: 1.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -526.977696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.977696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.217269 (E_RNA)
where:
Base-Base interactions energy: -384.882
where: short stacking energy: -132.665
Base-Backbone interact. energy: -0.760
local terms energy: -142.575019
where:
bonds (distance) C4'-P energy: -25.711
bonds (distance) P-C4' energy: -32.566
flat angles C4'-P-C4' energy: -27.003
flat angles P-C4'-P energy: -18.860
tors. eta vs tors. theta energy: -38.435
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -540.833292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.833292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.155872 (E_RNA)
where:
Base-Base interactions energy: -408.516
where: short stacking energy: -147.457
Base-Backbone interact. energy: 0.883
local terms energy: -133.523337
where:
bonds (distance) C4'-P energy: -13.604
bonds (distance) P-C4' energy: -27.723
flat angles C4'-P-C4' energy: -30.357
flat angles P-C4'-P energy: -20.666
tors. eta vs tors. theta energy: -41.174
Dist. restrs. and SS energy: 0.323 (S_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: 235
Temperature: 1.350000
Total energy: -516.235835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.235835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.668686 (E_RNA)
where:
Base-Base interactions energy: -391.235
where: short stacking energy: -138.476
Base-Backbone interact. energy: -0.979
local terms energy: -124.454344
where:
bonds (distance) C4'-P energy: -14.698
bonds (distance) P-C4' energy: -21.656
flat angles C4'-P-C4' energy: -29.539
flat angles P-C4'-P energy: -22.310
tors. eta vs tors. theta energy: -36.252
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -634.574636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.574636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.893310 (E_RNA)
where:
Base-Base interactions energy: -460.882
where: short stacking energy: -177.117
Base-Backbone interact. energy: -0.002
local terms energy: -174.009929
where:
bonds (distance) C4'-P energy: -27.258
bonds (distance) P-C4' energy: -31.437
flat angles C4'-P-C4' energy: -34.047
flat angles P-C4'-P energy: -28.042
tors. eta vs tors. theta energy: -53.225
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -627.969689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.969689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.179371 (E_RNA)
where:
Base-Base interactions energy: -461.531
where: short stacking energy: -175.160
Base-Backbone interact. energy: -0.239
local terms energy: -166.409430
where:
bonds (distance) C4'-P energy: -28.656
bonds (distance) P-C4' energy: -28.740
flat angles C4'-P-C4' energy: -32.401
flat angles P-C4'-P energy: -25.593
tors. eta vs tors. theta energy: -51.020
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -627.806382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.806382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.004107 (E_RNA)
where:
Base-Base interactions energy: -464.359
where: short stacking energy: -179.450
Base-Backbone interact. energy: -0.001
local terms energy: -163.644569
where:
bonds (distance) C4'-P energy: -25.656
bonds (distance) P-C4' energy: -25.284
flat angles C4'-P-C4' energy: -32.406
flat angles P-C4'-P energy: -26.943
tors. eta vs tors. theta energy: -53.357
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -618.050882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.050882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.132766 (E_RNA)
where:
Base-Base interactions energy: -460.256
where: short stacking energy: -172.146
Base-Backbone interact. energy: -0.010
local terms energy: -157.867016
where:
bonds (distance) C4'-P energy: -25.781
bonds (distance) P-C4' energy: -26.573
flat angles C4'-P-C4' energy: -31.110
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -52.915
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -571.395333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.395333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.600553 (E_RNA)
where:
Base-Base interactions energy: -429.333
where: short stacking energy: -154.288
Base-Backbone interact. energy: 2.597
local terms energy: -144.864939
where:
bonds (distance) C4'-P energy: -29.068
bonds (distance) P-C4' energy: -26.345
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -15.172
tors. eta vs tors. theta energy: -43.788
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -561.133636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.133636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.752858 (E_RNA)
where:
Base-Base interactions energy: -420.117
where: short stacking energy: -157.245
Base-Backbone interact. energy: -0.037
local terms energy: -141.598977
where:
bonds (distance) C4'-P energy: -23.408
bonds (distance) P-C4' energy: -27.388
flat angles C4'-P-C4' energy: -29.234
flat angles P-C4'-P energy: -22.020
tors. eta vs tors. theta energy: -39.548
Dist. restrs. and SS energy: 0.619 (S_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: 236
Temperature: 1.200000
Total energy: -537.594121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.594121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.210041 (E_RNA)
where:
Base-Base interactions energy: -401.451
where: short stacking energy: -142.959
Base-Backbone interact. energy: 1.624
local terms energy: -138.383738
where:
bonds (distance) C4'-P energy: -25.568
bonds (distance) P-C4' energy: -23.521
flat angles C4'-P-C4' energy: -29.082
flat angles P-C4'-P energy: -18.952
tors. eta vs tors. theta energy: -41.261
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -548.723229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.723229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.285314 (E_RNA)
where:
Base-Base interactions energy: -402.344
where: short stacking energy: -155.317
Base-Backbone interact. energy: 2.791
local terms energy: -149.732093
where:
bonds (distance) C4'-P energy: -25.070
bonds (distance) P-C4' energy: -26.167
flat angles C4'-P-C4' energy: -32.344
flat angles P-C4'-P energy: -26.441
tors. eta vs tors. theta energy: -39.709
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -551.099807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.099807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.428511 (E_RNA)
where:
Base-Base interactions energy: -408.302
where: short stacking energy: -153.979
Base-Backbone interact. energy: -0.488
local terms energy: -143.639211
where:
bonds (distance) C4'-P energy: -23.976
bonds (distance) P-C4' energy: -30.541
flat angles C4'-P-C4' energy: -29.013
flat angles P-C4'-P energy: -19.990
tors. eta vs tors. theta energy: -40.118
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -518.530645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.530645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.904151 (E_RNA)
where:
Base-Base interactions energy: -388.877
where: short stacking energy: -139.891
Base-Backbone interact. energy: 1.443
local terms energy: -132.469430
where:
bonds (distance) C4'-P energy: -23.303
bonds (distance) P-C4' energy: -29.515
flat angles C4'-P-C4' energy: -19.753
flat angles P-C4'-P energy: -22.296
tors. eta vs tors. theta energy: -37.603
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -639.700607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.700607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.946683 (E_RNA)
where:
Base-Base interactions energy: -470.571
where: short stacking energy: -177.233
Base-Backbone interact. energy: -0.001
local terms energy: -169.375071
where:
bonds (distance) C4'-P energy: -28.269
bonds (distance) P-C4' energy: -30.284
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -26.001
tors. eta vs tors. theta energy: -51.783
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -630.946326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.946326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.286327 (E_RNA)
where:
Base-Base interactions energy: -467.665
where: short stacking energy: -182.277
Base-Backbone interact. energy: -0.485
local terms energy: -163.135935
where:
bonds (distance) C4'-P energy: -22.847
bonds (distance) P-C4' energy: -27.422
flat angles C4'-P-C4' energy: -32.747
flat angles P-C4'-P energy: -28.731
tors. eta vs tors. theta energy: -51.389
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -626.731752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.731752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.796077 (E_RNA)
where:
Base-Base interactions energy: -462.643
where: short stacking energy: -173.458
Base-Backbone interact. energy: -0.042
local terms energy: -164.110385
where:
bonds (distance) C4'-P energy: -24.088
bonds (distance) P-C4' energy: -33.667
flat angles C4'-P-C4' energy: -30.882
flat angles P-C4'-P energy: -25.545
tors. eta vs tors. theta energy: -49.929
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -615.992755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.992755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.215629 (E_RNA)
where:
Base-Base interactions energy: -451.910
where: short stacking energy: -171.925
Base-Backbone interact. energy: -0.578
local terms energy: -163.727696
where:
bonds (distance) C4'-P energy: -25.585
bonds (distance) P-C4' energy: -27.930
flat angles C4'-P-C4' energy: -34.745
flat angles P-C4'-P energy: -25.307
tors. eta vs tors. theta energy: -50.160
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -573.544950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.544950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.172587 (E_RNA)
where:
Base-Base interactions energy: -424.283
where: short stacking energy: -156.968
Base-Backbone interact. energy: 1.954
local terms energy: -151.844388
where:
bonds (distance) C4'-P energy: -27.018
bonds (distance) P-C4' energy: -29.757
flat angles C4'-P-C4' energy: -32.516
flat angles P-C4'-P energy: -20.861
tors. eta vs tors. theta energy: -41.692
Dist. restrs. and SS energy: 0.628 (S_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: 237
Temperature: 1.150000
Total energy: -564.086757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.086757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.342737 (E_RNA)
where:
Base-Base interactions energy: -419.693
where: short stacking energy: -155.894
Base-Backbone interact. energy: -0.375
local terms energy: -144.275176
where:
bonds (distance) C4'-P energy: -17.478
bonds (distance) P-C4' energy: -27.092
flat angles C4'-P-C4' energy: -35.313
flat angles P-C4'-P energy: -24.891
tors. eta vs tors. theta energy: -39.501
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -523.039080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.039080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.281208 (E_RNA)
where:
Base-Base interactions energy: -388.538
where: short stacking energy: -136.473
Base-Backbone interact. energy: 2.184
local terms energy: -137.927191
where:
bonds (distance) C4'-P energy: -25.250
bonds (distance) P-C4' energy: -24.498
flat angles C4'-P-C4' energy: -30.731
flat angles P-C4'-P energy: -21.095
tors. eta vs tors. theta energy: -36.353
Dist. restrs. and SS energy: 1.242 (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: 3
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -558.022368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.022368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.190002 (E_RNA)
where:
Base-Base interactions energy: -411.722
where: short stacking energy: -150.526
Base-Backbone interact. energy: 1.124
local terms energy: -147.592269
where:
bonds (distance) C4'-P energy: -25.901
bonds (distance) P-C4' energy: -26.219
flat angles C4'-P-C4' energy: -31.913
flat angles P-C4'-P energy: -22.258
tors. eta vs tors. theta energy: -41.301
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -535.537377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.537377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.308073 (E_RNA)
where:
Base-Base interactions energy: -404.160
where: short stacking energy: -155.152
Base-Backbone interact. energy: 0.005
local terms energy: -133.152797
where:
bonds (distance) C4'-P energy: -26.744
bonds (distance) P-C4' energy: -17.816
flat angles C4'-P-C4' energy: -29.430
flat angles P-C4'-P energy: -15.895
tors. eta vs tors. theta energy: -43.269
Dist. restrs. and SS energy: 1.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -522.988946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.988946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.387719 (E_RNA)
where:
Base-Base interactions energy: -387.869
where: short stacking energy: -143.634
Base-Backbone interact. energy: 0.439
local terms energy: -137.957575
where:
bonds (distance) C4'-P energy: -21.995
bonds (distance) P-C4' energy: -22.849
flat angles C4'-P-C4' energy: -29.988
flat angles P-C4'-P energy: -19.538
tors. eta vs tors. theta energy: -43.588
Dist. restrs. and SS energy: 2.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -639.787780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.787780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.074255 (E_RNA)
where:
Base-Base interactions energy: -469.462
where: short stacking energy: -182.733
Base-Backbone interact. energy: -0.198
local terms energy: -170.414201
where:
bonds (distance) C4'-P energy: -26.455
bonds (distance) P-C4' energy: -32.403
flat angles C4'-P-C4' energy: -33.900
flat angles P-C4'-P energy: -24.913
tors. eta vs tors. theta energy: -52.742
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -620.168361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.168361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.353020 (E_RNA)
where:
Base-Base interactions energy: -454.145
where: short stacking energy: -171.772
Base-Backbone interact. energy: -0.290
local terms energy: -165.917537
where:
bonds (distance) C4'-P energy: -30.435
bonds (distance) P-C4' energy: -31.853
flat angles C4'-P-C4' energy: -29.640
flat angles P-C4'-P energy: -24.983
tors. eta vs tors. theta energy: -49.006
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -625.792191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.792191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.175027 (E_RNA)
where:
Base-Base interactions energy: -457.230
where: short stacking energy: -177.482
Base-Backbone interact. energy: -0.001
local terms energy: -168.943531
where:
bonds (distance) C4'-P energy: -27.114
bonds (distance) P-C4' energy: -24.393
flat angles C4'-P-C4' energy: -37.455
flat angles P-C4'-P energy: -27.527
tors. eta vs tors. theta energy: -52.455
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -616.120692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.120692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.262556 (E_RNA)
where:
Base-Base interactions energy: -448.350
where: short stacking energy: -172.941
Base-Backbone interact. energy: -0.001
local terms energy: -167.911809
where:
bonds (distance) C4'-P energy: -30.642
bonds (distance) P-C4' energy: -30.579
flat angles C4'-P-C4' energy: -32.192
flat angles P-C4'-P energy: -23.346
tors. eta vs tors. theta energy: -51.152
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -563.066013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.066013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.907779 (E_RNA)
where:
Base-Base interactions energy: -415.173
where: short stacking energy: -162.258
Base-Backbone interact. energy: -0.330
local terms energy: -148.404136
where:
bonds (distance) C4'-P energy: -24.163
bonds (distance) P-C4' energy: -28.704
flat angles C4'-P-C4' energy: -33.738
flat angles P-C4'-P energy: -20.072
tors. eta vs tors. theta energy: -41.728
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -573.602230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.602230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.231693 (E_RNA)
where:
Base-Base interactions energy: -429.049
where: short stacking energy: -162.395
Base-Backbone interact. energy: -0.799
local terms energy: -144.383548
where:
bonds (distance) C4'-P energy: -27.746
bonds (distance) P-C4' energy: -27.255
flat angles C4'-P-C4' energy: -27.275
flat angles P-C4'-P energy: -20.941
tors. eta vs tors. theta energy: -41.167
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -552.686381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.686381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.194317 (E_RNA)
where:
Base-Base interactions energy: -412.940
where: short stacking energy: -157.212
Base-Backbone interact. energy: 0.612
local terms energy: -140.865753
where:
bonds (distance) C4'-P energy: -23.197
bonds (distance) P-C4' energy: -19.381
flat angles C4'-P-C4' energy: -33.807
flat angles P-C4'-P energy: -22.585
tors. eta vs tors. theta energy: -41.896
Dist. restrs. and SS energy: 0.508 (S_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: 238
Temperature: 1.250000
Total energy: -541.878184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.878184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.372844 (E_RNA)
where:
Base-Base interactions energy: -402.748
where: short stacking energy: -146.058
Base-Backbone interact. energy: -1.108
local terms energy: -139.517286
where:
bonds (distance) C4'-P energy: -22.697
bonds (distance) P-C4' energy: -22.322
flat angles C4'-P-C4' energy: -33.630
flat angles P-C4'-P energy: -18.212
tors. eta vs tors. theta energy: -42.656
Dist. restrs. and SS energy: 1.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -543.234172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.234172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.682174 (E_RNA)
where:
Base-Base interactions energy: -418.284
where: short stacking energy: -148.123
Base-Backbone interact. energy: 0.720
local terms energy: -126.117797
where:
bonds (distance) C4'-P energy: -15.800
bonds (distance) P-C4' energy: -24.488
flat angles C4'-P-C4' energy: -27.859
flat angles P-C4'-P energy: -18.274
tors. eta vs tors. theta energy: -39.697
Dist. restrs. and SS energy: 0.448 (S_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: 238
Temperature: 1.350000
Total energy: -513.613719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.613719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.489561 (E_RNA)
where:
Base-Base interactions energy: -381.034
where: short stacking energy: -139.142
Base-Backbone interact. energy: -0.014
local terms energy: -135.441864
where:
bonds (distance) C4'-P energy: -15.439
bonds (distance) P-C4' energy: -31.592
flat angles C4'-P-C4' energy: -24.746
flat angles P-C4'-P energy: -24.432
tors. eta vs tors. theta energy: -39.233
Dist. restrs. and SS energy: 2.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -648.687516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.687516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.736744 (E_RNA)
where:
Base-Base interactions energy: -474.654
where: short stacking energy: -179.300
Base-Backbone interact. energy: -0.001
local terms energy: -174.082338
where:
bonds (distance) C4'-P energy: -27.541
bonds (distance) P-C4' energy: -31.671
flat angles C4'-P-C4' energy: -34.768
flat angles P-C4'-P energy: -25.924
tors. eta vs tors. theta energy: -54.178
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -634.315148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.315148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.623901 (E_RNA)
where:
Base-Base interactions energy: -459.816
where: short stacking energy: -174.503
Base-Backbone interact. energy: -0.003
local terms energy: -174.804591
where:
bonds (distance) C4'-P energy: -29.510
bonds (distance) P-C4' energy: -32.578
flat angles C4'-P-C4' energy: -35.825
flat angles P-C4'-P energy: -24.881
tors. eta vs tors. theta energy: -52.009
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -619.410108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.410108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.949867 (E_RNA)
where:
Base-Base interactions energy: -451.440
where: short stacking energy: -174.306
Base-Backbone interact. energy: -0.007
local terms energy: -168.503210
where:
bonds (distance) C4'-P energy: -28.025
bonds (distance) P-C4' energy: -30.008
flat angles C4'-P-C4' energy: -32.599
flat angles P-C4'-P energy: -25.358
tors. eta vs tors. theta energy: -52.513
Dist. restrs. and SS energy: 0.540 (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: 4
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -614.989543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.989543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.347324 (E_RNA)
where:
Base-Base interactions energy: -457.173
where: short stacking energy: -175.880
Base-Backbone interact. energy: -0.002
local terms energy: -158.171905
where:
bonds (distance) C4'-P energy: -23.628
bonds (distance) P-C4' energy: -27.644
flat angles C4'-P-C4' energy: -32.941
flat angles P-C4'-P energy: -23.889
tors. eta vs tors. theta energy: -50.070
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -586.087773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.087773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.581117 (E_RNA)
where:
Base-Base interactions energy: -441.307
where: short stacking energy: -162.989
Base-Backbone interact. energy: 0.197
local terms energy: -145.470140
where:
bonds (distance) C4'-P energy: -20.782
bonds (distance) P-C4' energy: -26.914
flat angles C4'-P-C4' energy: -34.190
flat angles P-C4'-P energy: -21.718
tors. eta vs tors. theta energy: -41.866
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -562.632956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.632956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.347794 (E_RNA)
where:
Base-Base interactions energy: -415.910
where: short stacking energy: -149.414
Base-Backbone interact. energy: -0.859
local terms energy: -146.578104
where:
bonds (distance) C4'-P energy: -26.521
bonds (distance) P-C4' energy: -31.762
flat angles C4'-P-C4' energy: -27.523
flat angles P-C4'-P energy: -18.602
tors. eta vs tors. theta energy: -42.169
Dist. restrs. and SS energy: 0.715 (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: 3
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -559.564328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.564328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.041045 (E_RNA)
where:
Base-Base interactions energy: -415.303
where: short stacking energy: -160.722
Base-Backbone interact. energy: -0.477
local terms energy: -145.261381
where:
bonds (distance) C4'-P energy: -17.997
bonds (distance) P-C4' energy: -26.612
flat angles C4'-P-C4' energy: -33.132
flat angles P-C4'-P energy: -23.777
tors. eta vs tors. theta energy: -43.743
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -537.777666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.777666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.447812 (E_RNA)
where:
Base-Base interactions energy: -402.909
where: short stacking energy: -147.859
Base-Backbone interact. energy: 0.089
local terms energy: -141.628384
where:
bonds (distance) C4'-P energy: -28.289
bonds (distance) P-C4' energy: -20.905
flat angles C4'-P-C4' energy: -28.802
flat angles P-C4'-P energy: -23.858
tors. eta vs tors. theta energy: -39.774
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: 9, replica: 1
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -527.151327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.151327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.798637 (E_RNA)
where:
Base-Base interactions energy: -403.295
where: short stacking energy: -145.231
Base-Backbone interact. energy: 1.263
local terms energy: -127.766347
where:
bonds (distance) C4'-P energy: -16.458
bonds (distance) P-C4' energy: -20.405
flat angles C4'-P-C4' energy: -28.634
flat angles P-C4'-P energy: -22.208
tors. eta vs tors. theta energy: -40.061
Dist. restrs. and SS energy: 2.647 (S_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: 239
Temperature: 1.350000
Total energy: -523.581563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.581563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.755980 (E_RNA)
where:
Base-Base interactions energy: -392.958
where: short stacking energy: -144.556
Base-Backbone interact. energy: 0.204
local terms energy: -132.001804
where:
bonds (distance) C4'-P energy: -21.833
bonds (distance) P-C4' energy: -22.087
flat angles C4'-P-C4' energy: -30.073
flat angles P-C4'-P energy: -18.186
tors. eta vs tors. theta energy: -39.822
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -639.278406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.278406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.504079 (E_RNA)
where:
Base-Base interactions energy: -459.810
where: short stacking energy: -179.054
Base-Backbone interact. energy: -0.020
local terms energy: -179.674350
where:
bonds (distance) C4'-P energy: -32.954
bonds (distance) P-C4' energy: -29.014
flat angles C4'-P-C4' energy: -36.432
flat angles P-C4'-P energy: -29.502
tors. eta vs tors. theta energy: -51.773
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -639.670400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.670400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.878780 (E_RNA)
where:
Base-Base interactions energy: -467.413
where: short stacking energy: -176.514
Base-Backbone interact. energy: -0.007
local terms energy: -172.459037
where:
bonds (distance) C4'-P energy: -30.313
bonds (distance) P-C4' energy: -26.697
flat angles C4'-P-C4' energy: -34.172
flat angles P-C4'-P energy: -28.998
tors. eta vs tors. theta energy: -52.280
Dist. restrs. and SS energy: 0.208 (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: 5
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -634.542421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.542421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.764637 (E_RNA)
where:
Base-Base interactions energy: -466.372
where: short stacking energy: -183.510
Base-Backbone interact. energy: -0.002
local terms energy: -169.608517
where:
bonds (distance) C4'-P energy: -31.800
bonds (distance) P-C4' energy: -23.856
flat angles C4'-P-C4' energy: -31.796
flat angles P-C4'-P energy: -29.850
tors. eta vs tors. theta energy: -52.307
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -610.359815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.359815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.904682 (E_RNA)
where:
Base-Base interactions energy: -443.583
where: short stacking energy: -168.871
Base-Backbone interact. energy: -0.217
local terms energy: -167.104615
where:
bonds (distance) C4'-P energy: -27.366
bonds (distance) P-C4' energy: -33.270
flat angles C4'-P-C4' energy: -34.595
flat angles P-C4'-P energy: -20.824
tors. eta vs tors. theta energy: -51.049
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -576.399999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.399999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.103450 (E_RNA)
where:
Base-Base interactions energy: -427.856
where: short stacking energy: -163.307
Base-Backbone interact. energy: 2.260
local terms energy: -151.507655
where:
bonds (distance) C4'-P energy: -27.971
bonds (distance) P-C4' energy: -28.748
flat angles C4'-P-C4' energy: -29.826
flat angles P-C4'-P energy: -21.311
tors. eta vs tors. theta energy: -43.651
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -578.382926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.382926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.001343 (E_RNA)
where:
Base-Base interactions energy: -428.909
where: short stacking energy: -152.974
Base-Backbone interact. energy: -1.108
local terms energy: -148.984996
where:
bonds (distance) C4'-P energy: -27.486
bonds (distance) P-C4' energy: -29.129
flat angles C4'-P-C4' energy: -29.494
flat angles P-C4'-P energy: -21.443
tors. eta vs tors. theta energy: -41.433
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -568.796203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.796203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.340422 (E_RNA)
where:
Base-Base interactions energy: -421.769
where: short stacking energy: -155.637
Base-Backbone interact. energy: 0.198
local terms energy: -147.768695
where:
bonds (distance) C4'-P energy: -24.168
bonds (distance) P-C4' energy: -31.708
flat angles C4'-P-C4' energy: -28.429
flat angles P-C4'-P energy: -19.451
tors. eta vs tors. theta energy: -44.013
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -547.108580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.108580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.549691 (E_RNA)
where:
Base-Base interactions energy: -408.848
where: short stacking energy: -147.172
Base-Backbone interact. energy: -0.198
local terms energy: -138.502954
where:
bonds (distance) C4'-P energy: -21.143
bonds (distance) P-C4' energy: -23.920
flat angles C4'-P-C4' energy: -32.502
flat angles P-C4'-P energy: -19.037
tors. eta vs tors. theta energy: -41.901
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -532.591509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.591509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.553963 (E_RNA)
where:
Base-Base interactions energy: -394.787
where: short stacking energy: -148.578
Base-Backbone interact. energy: 1.286
local terms energy: -140.053346
where:
bonds (distance) C4'-P energy: -27.139
bonds (distance) P-C4' energy: -23.181
flat angles C4'-P-C4' energy: -24.263
flat angles P-C4'-P energy: -26.645
tors. eta vs tors. theta energy: -38.827
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -506.947720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.947720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.128917 (E_RNA)
where:
Base-Base interactions energy: -379.026
where: short stacking energy: -140.522
Base-Backbone interact. energy: 1.052
local terms energy: -130.154801
where:
bonds (distance) C4'-P energy: -26.355
bonds (distance) P-C4' energy: -21.584
flat angles C4'-P-C4' energy: -26.905
flat angles P-C4'-P energy: -15.623
tors. eta vs tors. theta energy: -39.688
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -634.881656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.881656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.064796 (E_RNA)
where:
Base-Base interactions energy: -461.511
where: short stacking energy: -173.620
Base-Backbone interact. energy: -0.018
local terms energy: -173.535868
where:
bonds (distance) C4'-P energy: -26.432
bonds (distance) P-C4' energy: -32.351
flat angles C4'-P-C4' energy: -34.913
flat angles P-C4'-P energy: -28.098
tors. eta vs tors. theta energy: -51.743
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -635.156369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.156369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.276970 (E_RNA)
where:
Base-Base interactions energy: -461.753
where: short stacking energy: -172.145
Base-Backbone interact. energy: -0.001
local terms energy: -173.523311
where:
bonds (distance) C4'-P energy: -28.839
bonds (distance) P-C4' energy: -29.242
flat angles C4'-P-C4' energy: -34.453
flat angles P-C4'-P energy: -27.460
tors. eta vs tors. theta energy: -53.529
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -625.561294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.561294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.727369 (E_RNA)
where:
Base-Base interactions energy: -460.865
where: short stacking energy: -179.132
Base-Backbone interact. energy: -0.042
local terms energy: -166.140631
where:
bonds (distance) C4'-P energy: -27.449
bonds (distance) P-C4' energy: -29.378
flat angles C4'-P-C4' energy: -31.145
flat angles P-C4'-P energy: -25.475
tors. eta vs tors. theta energy: -52.695
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -601.207168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.207168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.023950 (E_RNA)
where:
Base-Base interactions energy: -442.405
where: short stacking energy: -163.381
Base-Backbone interact. energy: -0.000
local terms energy: -159.618005
where:
bonds (distance) C4'-P energy: -28.220
bonds (distance) P-C4' energy: -29.135
flat angles C4'-P-C4' energy: -32.309
flat angles P-C4'-P energy: -19.198
tors. eta vs tors. theta energy: -50.756
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -573.743351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.743351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.940150 (E_RNA)
where:
Base-Base interactions energy: -426.855
where: short stacking energy: -157.569
Base-Backbone interact. energy: -1.356
local terms energy: -146.729244
where:
bonds (distance) C4'-P energy: -25.392
bonds (distance) P-C4' energy: -27.795
flat angles C4'-P-C4' energy: -34.358
flat angles P-C4'-P energy: -17.708
tors. eta vs tors. theta energy: -41.476
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -569.427912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.427912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.259550 (E_RNA)
where:
Base-Base interactions energy: -426.874
where: short stacking energy: -162.679
Base-Backbone interact. energy: 3.885
local terms energy: -147.270446
where:
bonds (distance) C4'-P energy: -29.174
bonds (distance) P-C4' energy: -22.312
flat angles C4'-P-C4' energy: -34.422
flat angles P-C4'-P energy: -17.604
tors. eta vs tors. theta energy: -43.758
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -565.639736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.639736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.550431 (E_RNA)
where:
Base-Base interactions energy: -427.004
where: short stacking energy: -157.764
Base-Backbone interact. energy: 0.879
local terms energy: -140.426120
where:
bonds (distance) C4'-P energy: -24.442
bonds (distance) P-C4' energy: -25.736
flat angles C4'-P-C4' energy: -29.613
flat angles P-C4'-P energy: -19.948
tors. eta vs tors. theta energy: -40.689
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -540.636772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.636772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.399298 (E_RNA)
where:
Base-Base interactions energy: -393.839
where: short stacking energy: -143.635
Base-Backbone interact. energy: 1.431
local terms energy: -148.990929
where:
bonds (distance) C4'-P energy: -30.224
bonds (distance) P-C4' energy: -27.397
flat angles C4'-P-C4' energy: -30.179
flat angles P-C4'-P energy: -18.487
tors. eta vs tors. theta energy: -42.704
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -536.057771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.057771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.933997 (E_RNA)
where:
Base-Base interactions energy: -408.716
where: short stacking energy: -155.110
Base-Backbone interact. energy: 3.500
local terms energy: -134.888516
where:
bonds (distance) C4'-P energy: -21.850
bonds (distance) P-C4' energy: -17.693
flat angles C4'-P-C4' energy: -33.109
flat angles P-C4'-P energy: -22.555
tors. eta vs tors. theta energy: -39.682
Dist. restrs. and SS energy: 3.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -505.716412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.716412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.115925 (E_RNA)
where:
Base-Base interactions energy: -384.518
where: short stacking energy: -146.304
Base-Backbone interact. energy: -1.634
local terms energy: -126.963971
where:
bonds (distance) C4'-P energy: -16.131
bonds (distance) P-C4' energy: -23.919
flat angles C4'-P-C4' energy: -26.182
flat angles P-C4'-P energy: -20.784
tors. eta vs tors. theta energy: -39.948
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: 1, replica: 8
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -636.305661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.305661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.761970 (E_RNA)
where:
Base-Base interactions energy: -463.343
where: short stacking energy: -172.901
Base-Backbone interact. energy: -0.576
local terms energy: -172.842353
where:
bonds (distance) C4'-P energy: -29.486
bonds (distance) P-C4' energy: -34.218
flat angles C4'-P-C4' energy: -31.635
flat angles P-C4'-P energy: -24.196
tors. eta vs tors. theta energy: -53.308
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -632.207802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.207802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.235718 (E_RNA)
where:
Base-Base interactions energy: -466.548
where: short stacking energy: -178.488
Base-Backbone interact. energy: -0.124
local terms energy: -166.597900
where:
bonds (distance) C4'-P energy: -30.330
bonds (distance) P-C4' energy: -24.119
flat angles C4'-P-C4' energy: -35.934
flat angles P-C4'-P energy: -24.747
tors. eta vs tors. theta energy: -51.468
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -615.007995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.007995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.401943 (E_RNA)
where:
Base-Base interactions energy: -453.538
where: short stacking energy: -176.390
Base-Backbone interact. energy: -0.174
local terms energy: -161.689959
where:
bonds (distance) C4'-P energy: -28.179
bonds (distance) P-C4' energy: -27.115
flat angles C4'-P-C4' energy: -31.985
flat angles P-C4'-P energy: -24.864
tors. eta vs tors. theta energy: -49.546
Dist. restrs. and SS energy: 0.394 (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: 5
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -611.088561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.088561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.332287 (E_RNA)
where:
Base-Base interactions energy: -453.752
where: short stacking energy: -170.785
Base-Backbone interact. energy: -0.041
local terms energy: -157.539670
where:
bonds (distance) C4'-P energy: -23.743
bonds (distance) P-C4' energy: -28.071
flat angles C4'-P-C4' energy: -31.971
flat angles P-C4'-P energy: -25.843
tors. eta vs tors. theta energy: -47.912
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -603.695903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.695903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.104227 (E_RNA)
where:
Base-Base interactions energy: -446.533
where: short stacking energy: -167.916
Base-Backbone interact. energy: -0.727
local terms energy: -156.844406
where:
bonds (distance) C4'-P energy: -20.052
bonds (distance) P-C4' energy: -30.794
flat angles C4'-P-C4' energy: -32.606
flat angles P-C4'-P energy: -28.228
tors. eta vs tors. theta energy: -45.165
Dist. restrs. and SS energy: 0.408 (S_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: 242
Temperature: 1.150000
Total energy: -558.360862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.360862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.385605 (E_RNA)
where:
Base-Base interactions energy: -417.912
where: short stacking energy: -157.994
Base-Backbone interact. energy: -0.018
local terms energy: -141.455010
where:
bonds (distance) C4'-P energy: -27.276
bonds (distance) P-C4' energy: -26.868
flat angles C4'-P-C4' energy: -24.454
flat angles P-C4'-P energy: -17.688
tors. eta vs tors. theta energy: -45.170
Dist. restrs. and SS energy: 1.025 (S_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: 242
Temperature: 1.200000
Total energy: -553.670230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.670230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.803931 (E_RNA)
where:
Base-Base interactions energy: -396.144
where: short stacking energy: -148.069
Base-Backbone interact. energy: -0.080
local terms energy: -158.580710
where:
bonds (distance) C4'-P energy: -27.957
bonds (distance) P-C4' energy: -31.136
flat angles C4'-P-C4' energy: -35.956
flat angles P-C4'-P energy: -24.751
tors. eta vs tors. theta energy: -38.780
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -541.598768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.598768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.755906 (E_RNA)
where:
Base-Base interactions energy: -406.141
where: short stacking energy: -152.166
Base-Backbone interact. energy: -0.153
local terms energy: -139.462179
where:
bonds (distance) C4'-P energy: -22.233
bonds (distance) P-C4' energy: -16.962
flat angles C4'-P-C4' energy: -30.175
flat angles P-C4'-P energy: -24.365
tors. eta vs tors. theta energy: -45.728
Dist. restrs. and SS energy: 4.157 (S_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: 242
Temperature: 1.300000
Total energy: -534.606595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.606595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.230348 (E_RNA)
where:
Base-Base interactions energy: -406.730
where: short stacking energy: -158.730
Base-Backbone interact. energy: -1.926
local terms energy: -129.575009
where:
bonds (distance) C4'-P energy: -19.368
bonds (distance) P-C4' energy: -20.559
flat angles C4'-P-C4' energy: -29.322
flat angles P-C4'-P energy: -19.925
tors. eta vs tors. theta energy: -40.401
Dist. restrs. and SS energy: 3.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -501.760023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.760023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.321989 (E_RNA)
where:
Base-Base interactions energy: -363.755
where: short stacking energy: -134.493
Base-Backbone interact. energy: -0.584
local terms energy: -143.983041
where:
bonds (distance) C4'-P energy: -20.690
bonds (distance) P-C4' energy: -33.312
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -25.346
tors. eta vs tors. theta energy: -34.670
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: 1, replica: 8
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -639.799807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.799807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.023428 (E_RNA)
where:
Base-Base interactions energy: -466.463
where: short stacking energy: -177.383
Base-Backbone interact. energy: -0.007
local terms energy: -173.554146
where:
bonds (distance) C4'-P energy: -30.472
bonds (distance) P-C4' energy: -29.966
flat angles C4'-P-C4' energy: -37.186
flat angles P-C4'-P energy: -22.315
tors. eta vs tors. theta energy: -53.616
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -623.859061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.859061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.169884 (E_RNA)
where:
Base-Base interactions energy: -457.420
where: short stacking energy: -172.978
Base-Backbone interact. energy: -0.575
local terms energy: -166.174161
where:
bonds (distance) C4'-P energy: -29.380
bonds (distance) P-C4' energy: -28.339
flat angles C4'-P-C4' energy: -32.315
flat angles P-C4'-P energy: -22.915
tors. eta vs tors. theta energy: -53.225
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -628.732956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.732956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.844614 (E_RNA)
where:
Base-Base interactions energy: -455.312
where: short stacking energy: -170.510
Base-Backbone interact. energy: -0.001
local terms energy: -173.531347
where:
bonds (distance) C4'-P energy: -26.638
bonds (distance) P-C4' energy: -33.049
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -28.497
tors. eta vs tors. theta energy: -52.673
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -608.664138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.664138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.063957 (E_RNA)
where:
Base-Base interactions energy: -454.031
where: short stacking energy: -172.264
Base-Backbone interact. energy: -0.014
local terms energy: -155.018737
where:
bonds (distance) C4'-P energy: -21.502
bonds (distance) P-C4' energy: -24.740
flat angles C4'-P-C4' energy: -29.654
flat angles P-C4'-P energy: -26.500
tors. eta vs tors. theta energy: -52.622
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -582.034645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.034645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.168746 (E_RNA)
where:
Base-Base interactions energy: -441.587
where: short stacking energy: -162.648
Base-Backbone interact. energy: 0.200
local terms energy: -140.781471
where:
bonds (distance) C4'-P energy: -22.695
bonds (distance) P-C4' energy: -17.693
flat angles C4'-P-C4' energy: -36.241
flat angles P-C4'-P energy: -22.897
tors. eta vs tors. theta energy: -41.256
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -555.785297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.785297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.951250 (E_RNA)
where:
Base-Base interactions energy: -414.635
where: short stacking energy: -148.998
Base-Backbone interact. energy: -0.090
local terms energy: -142.226110
where:
bonds (distance) C4'-P energy: -24.760
bonds (distance) P-C4' energy: -26.824
flat angles C4'-P-C4' energy: -35.052
flat angles P-C4'-P energy: -18.029
tors. eta vs tors. theta energy: -37.561
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -560.301741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.301741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.823613 (E_RNA)
where:
Base-Base interactions energy: -421.499
where: short stacking energy: -154.277
Base-Backbone interact. energy: 1.314
local terms energy: -140.638481
where:
bonds (distance) C4'-P energy: -26.029
bonds (distance) P-C4' energy: -24.732
flat angles C4'-P-C4' energy: -29.095
flat angles P-C4'-P energy: -16.615
tors. eta vs tors. theta energy: -44.168
Dist. restrs. and SS energy: 0.522 (S_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: 243
Temperature: 1.250000
Total energy: -550.706171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.706171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.994868 (E_RNA)
where:
Base-Base interactions energy: -410.457
where: short stacking energy: -151.989
Base-Backbone interact. energy: 2.431
local terms energy: -142.968387
where:
bonds (distance) C4'-P energy: -23.996
bonds (distance) P-C4' energy: -23.601
flat angles C4'-P-C4' energy: -31.915
flat angles P-C4'-P energy: -21.168
tors. eta vs tors. theta energy: -42.288
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -539.630986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.630986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.058057 (E_RNA)
where:
Base-Base interactions energy: -414.283
where: short stacking energy: -155.815
Base-Backbone interact. energy: 4.068
local terms energy: -129.843088
where:
bonds (distance) C4'-P energy: -12.361
bonds (distance) P-C4' energy: -23.631
flat angles C4'-P-C4' energy: -30.039
flat angles P-C4'-P energy: -23.306
tors. eta vs tors. theta energy: -40.506
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -500.609735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.609735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.397205 (E_RNA)
where:
Base-Base interactions energy: -382.392
where: short stacking energy: -142.251
Base-Backbone interact. energy: -0.987
local terms energy: -120.018950
where:
bonds (distance) C4'-P energy: -17.725
bonds (distance) P-C4' energy: -18.075
flat angles C4'-P-C4' energy: -26.280
flat angles P-C4'-P energy: -22.112
tors. eta vs tors. theta energy: -35.827
Dist. restrs. and SS energy: 2.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -640.694201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.694201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.008221 (E_RNA)
where:
Base-Base interactions energy: -470.041
where: short stacking energy: -182.000
Base-Backbone interact. energy: -0.049
local terms energy: -170.917899
where:
bonds (distance) C4'-P energy: -31.676
bonds (distance) P-C4' energy: -32.753
flat angles C4'-P-C4' energy: -31.391
flat angles P-C4'-P energy: -20.210
tors. eta vs tors. theta energy: -54.887
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -640.479878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.479878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.676243 (E_RNA)
where:
Base-Base interactions energy: -467.970
where: short stacking energy: -179.960
Base-Backbone interact. energy: -0.009
local terms energy: -172.697459
where:
bonds (distance) C4'-P energy: -29.561
bonds (distance) P-C4' energy: -29.114
flat angles C4'-P-C4' energy: -33.047
flat angles P-C4'-P energy: -26.502
tors. eta vs tors. theta energy: -54.475
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -617.698143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.698143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.020354 (E_RNA)
where:
Base-Base interactions energy: -455.458
where: short stacking energy: -177.545
Base-Backbone interact. energy: -0.000
local terms energy: -162.562119
where:
bonds (distance) C4'-P energy: -30.406
bonds (distance) P-C4' energy: -23.510
flat angles C4'-P-C4' energy: -33.256
flat angles P-C4'-P energy: -24.938
tors. eta vs tors. theta energy: -50.453
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -617.253400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.253400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.417297 (E_RNA)
where:
Base-Base interactions energy: -444.804
where: short stacking energy: -166.659
Base-Backbone interact. energy: -0.001
local terms energy: -172.612307
where:
bonds (distance) C4'-P energy: -28.581
bonds (distance) P-C4' energy: -31.926
flat angles C4'-P-C4' energy: -34.048
flat angles P-C4'-P energy: -24.057
tors. eta vs tors. theta energy: -54.001
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -574.748477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.748477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.336984 (E_RNA)
where:
Base-Base interactions energy: -423.692
where: short stacking energy: -155.804
Base-Backbone interact. energy: 1.795
local terms energy: -153.439310
where:
bonds (distance) C4'-P energy: -25.496
bonds (distance) P-C4' energy: -29.860
flat angles C4'-P-C4' energy: -32.291
flat angles P-C4'-P energy: -23.110
tors. eta vs tors. theta energy: -42.682
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -565.953841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.953841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.397459 (E_RNA)
where:
Base-Base interactions energy: -434.454
where: short stacking energy: -155.037
Base-Backbone interact. energy: -0.821
local terms energy: -131.122082
where:
bonds (distance) C4'-P energy: -21.061
bonds (distance) P-C4' energy: -16.986
flat angles C4'-P-C4' energy: -32.798
flat angles P-C4'-P energy: -19.851
tors. eta vs tors. theta energy: -40.427
Dist. restrs. and SS energy: 0.444 (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: 7
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -556.558970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.558970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.846521 (E_RNA)
where:
Base-Base interactions energy: -425.324
where: short stacking energy: -158.391
Base-Backbone interact. energy: -1.099
local terms energy: -131.422717
where:
bonds (distance) C4'-P energy: -19.149
bonds (distance) P-C4' energy: -22.588
flat angles C4'-P-C4' energy: -29.452
flat angles P-C4'-P energy: -18.395
tors. eta vs tors. theta energy: -41.838
Dist. restrs. and SS energy: 1.288 (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: 10
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -539.831039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.831039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.635501 (E_RNA)
where:
Base-Base interactions energy: -411.225
where: short stacking energy: -155.777
Base-Backbone interact. energy: -0.252
local terms energy: -129.157894
where:
bonds (distance) C4'-P energy: -18.023
bonds (distance) P-C4' energy: -18.102
flat angles C4'-P-C4' energy: -30.906
flat angles P-C4'-P energy: -19.191
tors. eta vs tors. theta energy: -42.936
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -543.288310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.288310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.781342 (E_RNA)
where:
Base-Base interactions energy: -404.284
where: short stacking energy: -149.690
Base-Backbone interact. energy: 0.691
local terms energy: -141.187960
where:
bonds (distance) C4'-P energy: -26.083
bonds (distance) P-C4' energy: -28.427
flat angles C4'-P-C4' energy: -27.051
flat angles P-C4'-P energy: -19.109
tors. eta vs tors. theta energy: -40.518
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -490.084474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.084474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.845802 (E_RNA)
where:
Base-Base interactions energy: -368.041
where: short stacking energy: -135.326
Base-Backbone interact. energy: 12.455
local terms energy: -138.260648
where:
bonds (distance) C4'-P energy: -22.479
bonds (distance) P-C4' energy: -26.453
flat angles C4'-P-C4' energy: -28.312
flat angles P-C4'-P energy: -22.537
tors. eta vs tors. theta energy: -38.479
Dist. restrs. and SS energy: 3.761 (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: 8
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -649.494908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.494908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.057905 (E_RNA)
where:
Base-Base interactions energy: -470.656
where: short stacking energy: -180.333
Base-Backbone interact. energy: -0.042
local terms energy: -179.359867
where:
bonds (distance) C4'-P energy: -34.554
bonds (distance) P-C4' energy: -28.752
flat angles C4'-P-C4' energy: -34.648
flat angles P-C4'-P energy: -28.781
tors. eta vs tors. theta energy: -52.625
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -631.826448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.826448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.077924 (E_RNA)
where:
Base-Base interactions energy: -464.646
where: short stacking energy: -180.748
Base-Backbone interact. energy: -0.281
local terms energy: -168.917048
where:
bonds (distance) C4'-P energy: -30.162
bonds (distance) P-C4' energy: -31.606
flat angles C4'-P-C4' energy: -33.193
flat angles P-C4'-P energy: -21.106
tors. eta vs tors. theta energy: -52.850
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -627.737423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.737423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.850713 (E_RNA)
where:
Base-Base interactions energy: -462.777
where: short stacking energy: -179.784
Base-Backbone interact. energy: -0.365
local terms energy: -164.708293
where:
bonds (distance) C4'-P energy: -29.316
bonds (distance) P-C4' energy: -24.966
flat angles C4'-P-C4' energy: -33.028
flat angles P-C4'-P energy: -27.613
tors. eta vs tors. theta energy: -49.785
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -615.019015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.019015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.238197 (E_RNA)
where:
Base-Base interactions energy: -448.387
where: short stacking energy: -174.133
Base-Backbone interact. energy: -0.362
local terms energy: -166.489423
where:
bonds (distance) C4'-P energy: -28.990
bonds (distance) P-C4' energy: -24.442
flat angles C4'-P-C4' energy: -33.580
flat angles P-C4'-P energy: -28.164
tors. eta vs tors. theta energy: -51.314
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -590.444239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.444239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.071562 (E_RNA)
where:
Base-Base interactions energy: -433.236
where: short stacking energy: -163.218
Base-Backbone interact. energy: -0.222
local terms energy: -157.613288
where:
bonds (distance) C4'-P energy: -27.734
bonds (distance) P-C4' energy: -29.464
flat angles C4'-P-C4' energy: -29.700
flat angles P-C4'-P energy: -27.366
tors. eta vs tors. theta energy: -43.350
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -557.717776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.717776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.508252 (E_RNA)
where:
Base-Base interactions energy: -412.811
where: short stacking energy: -147.038
Base-Backbone interact. energy: 0.188
local terms energy: -145.885902
where:
bonds (distance) C4'-P energy: -29.507
bonds (distance) P-C4' energy: -19.144
flat angles C4'-P-C4' energy: -31.937
flat angles P-C4'-P energy: -25.361
tors. eta vs tors. theta energy: -39.937
Dist. restrs. and SS energy: 0.790 (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: 9
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -569.586000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.586000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.182215 (E_RNA)
where:
Base-Base interactions energy: -432.174
where: short stacking energy: -163.384
Base-Backbone interact. energy: 0.729
local terms energy: -138.736698
where:
bonds (distance) C4'-P energy: -29.282
bonds (distance) P-C4' energy: -17.147
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -21.032
tors. eta vs tors. theta energy: -42.177
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -547.207646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.207646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.102856 (E_RNA)
where:
Base-Base interactions energy: -401.754
where: short stacking energy: -149.260
Base-Backbone interact. energy: -2.463
local terms energy: -143.885975
where:
bonds (distance) C4'-P energy: -27.270
bonds (distance) P-C4' energy: -23.381
flat angles C4'-P-C4' energy: -27.073
flat angles P-C4'-P energy: -22.910
tors. eta vs tors. theta energy: -43.252
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -525.065182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.065182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.137876 (E_RNA)
where:
Base-Base interactions energy: -397.993
where: short stacking energy: -150.621
Base-Backbone interact. energy: 4.823
local terms energy: -134.967608
where:
bonds (distance) C4'-P energy: -20.622
bonds (distance) P-C4' energy: -20.965
flat angles C4'-P-C4' energy: -28.823
flat angles P-C4'-P energy: -23.351
tors. eta vs tors. theta energy: -41.207
Dist. restrs. and SS energy: 3.073 (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: 1
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -488.502627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.502627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.405977 (E_RNA)
where:
Base-Base interactions energy: -366.693
where: short stacking energy: -137.469
Base-Backbone interact. energy: 1.195
local terms energy: -128.908440
where:
bonds (distance) C4'-P energy: -21.923
bonds (distance) P-C4' energy: -30.020
flat angles C4'-P-C4' energy: -22.571
flat angles P-C4'-P energy: -12.735
tors. eta vs tors. theta energy: -41.660
Dist. restrs. and SS energy: 5.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -640.392223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.392223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.729929 (E_RNA)
where:
Base-Base interactions energy: -458.692
where: short stacking energy: -176.194
Base-Backbone interact. energy: -0.264
local terms energy: -181.774089
where:
bonds (distance) C4'-P energy: -34.496
bonds (distance) P-C4' energy: -31.410
flat angles C4'-P-C4' energy: -34.106
flat angles P-C4'-P energy: -29.143
tors. eta vs tors. theta energy: -52.620
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -635.337360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.337360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.755497 (E_RNA)
where:
Base-Base interactions energy: -462.176
where: short stacking energy: -176.423
Base-Backbone interact. energy: -0.156
local terms energy: -173.423782
where:
bonds (distance) C4'-P energy: -24.580
bonds (distance) P-C4' energy: -34.019
flat angles C4'-P-C4' energy: -35.409
flat angles P-C4'-P energy: -26.367
tors. eta vs tors. theta energy: -53.048
Dist. restrs. and SS energy: 0.418 (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: 2
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -630.212491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.212491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.497318 (E_RNA)
where:
Base-Base interactions energy: -460.088
where: short stacking energy: -180.823
Base-Backbone interact. energy: -0.011
local terms energy: -170.398783
where:
bonds (distance) C4'-P energy: -29.568
bonds (distance) P-C4' energy: -28.915
flat angles C4'-P-C4' energy: -32.556
flat angles P-C4'-P energy: -27.010
tors. eta vs tors. theta energy: -52.350
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -618.984154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.984154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.310384 (E_RNA)
where:
Base-Base interactions energy: -460.369
where: short stacking energy: -177.366
Base-Backbone interact. energy: -0.001
local terms energy: -158.940071
where:
bonds (distance) C4'-P energy: -25.805
bonds (distance) P-C4' energy: -27.383
flat angles C4'-P-C4' energy: -30.318
flat angles P-C4'-P energy: -23.028
tors. eta vs tors. theta energy: -52.405
Dist. restrs. and SS energy: 0.326 (S_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: 246
Temperature: 1.100000
Total energy: -586.120090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.120090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.290159 (E_RNA)
where:
Base-Base interactions energy: -435.181
where: short stacking energy: -160.741
Base-Backbone interact. energy: -1.990
local terms energy: -150.072877
where:
bonds (distance) C4'-P energy: -27.237
bonds (distance) P-C4' energy: -30.512
flat angles C4'-P-C4' energy: -28.947
flat angles P-C4'-P energy: -19.274
tors. eta vs tors. theta energy: -44.103
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -569.320727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.320727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.682076 (E_RNA)
where:
Base-Base interactions energy: -423.168
where: short stacking energy: -155.572
Base-Backbone interact. energy: -0.216
local terms energy: -146.297701
where:
bonds (distance) C4'-P energy: -21.958
bonds (distance) P-C4' energy: -26.630
flat angles C4'-P-C4' energy: -31.501
flat angles P-C4'-P energy: -23.966
tors. eta vs tors. theta energy: -42.243
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -544.787690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.787690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.463154 (E_RNA)
where:
Base-Base interactions energy: -401.391
where: short stacking energy: -149.376
Base-Backbone interact. energy: 1.124
local terms energy: -148.196990
where:
bonds (distance) C4'-P energy: -21.092
bonds (distance) P-C4' energy: -33.263
flat angles C4'-P-C4' energy: -25.546
flat angles P-C4'-P energy: -24.377
tors. eta vs tors. theta energy: -43.919
Dist. restrs. and SS energy: 3.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -532.302402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.302402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.184583 (E_RNA)
where:
Base-Base interactions energy: -401.162
where: short stacking energy: -147.943
Base-Backbone interact. energy: 2.343
local terms energy: -134.366208
where:
bonds (distance) C4'-P energy: -28.993
bonds (distance) P-C4' energy: -20.516
flat angles C4'-P-C4' energy: -24.035
flat angles P-C4'-P energy: -17.786
tors. eta vs tors. theta energy: -43.036
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -520.493378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.493378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.897848 (E_RNA)
where:
Base-Base interactions energy: -387.685
where: short stacking energy: -147.740
Base-Backbone interact. energy: 2.712
local terms energy: -136.924379
where:
bonds (distance) C4'-P energy: -23.553
bonds (distance) P-C4' energy: -23.692
flat angles C4'-P-C4' energy: -25.388
flat angles P-C4'-P energy: -22.595
tors. eta vs tors. theta energy: -41.696
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -525.926151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.926151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.319411 (E_RNA)
where:
Base-Base interactions energy: -385.748
where: short stacking energy: -142.687
Base-Backbone interact. energy: 2.111
local terms energy: -142.682355
where:
bonds (distance) C4'-P energy: -26.878
bonds (distance) P-C4' energy: -25.330
flat angles C4'-P-C4' energy: -30.418
flat angles P-C4'-P energy: -19.801
tors. eta vs tors. theta energy: -40.255
Dist. restrs. and SS energy: 0.393 (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: 8
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -639.990924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.990924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.024788 (E_RNA)
where:
Base-Base interactions energy: -466.906
where: short stacking energy: -178.970
Base-Backbone interact. energy: -0.003
local terms energy: -173.115763
where:
bonds (distance) C4'-P energy: -26.052
bonds (distance) P-C4' energy: -30.093
flat angles C4'-P-C4' energy: -37.128
flat angles P-C4'-P energy: -26.165
tors. eta vs tors. theta energy: -53.678
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -628.326523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.326523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.524034 (E_RNA)
where:
Base-Base interactions energy: -466.718
where: short stacking energy: -178.519
Base-Backbone interact. energy: -0.002
local terms energy: -162.501521
where:
bonds (distance) C4'-P energy: -24.886
bonds (distance) P-C4' energy: -26.715
flat angles C4'-P-C4' energy: -32.103
flat angles P-C4'-P energy: -25.025
tors. eta vs tors. theta energy: -53.773
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -622.593180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.593180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.031211 (E_RNA)
where:
Base-Base interactions energy: -457.929
where: short stacking energy: -174.486
Base-Backbone interact. energy: -0.001
local terms energy: -165.101600
where:
bonds (distance) C4'-P energy: -31.445
bonds (distance) P-C4' energy: -30.887
flat angles C4'-P-C4' energy: -30.910
flat angles P-C4'-P energy: -21.640
tors. eta vs tors. theta energy: -50.219
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -600.934957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.934957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.256210 (E_RNA)
where:
Base-Base interactions energy: -455.430
where: short stacking energy: -170.823
Base-Backbone interact. energy: -0.005
local terms energy: -145.821420
where:
bonds (distance) C4'-P energy: -25.130
bonds (distance) P-C4' energy: -12.317
flat angles C4'-P-C4' energy: -32.501
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -52.999
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -573.879333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.879333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.427877 (E_RNA)
where:
Base-Base interactions energy: -430.179
where: short stacking energy: -155.162
Base-Backbone interact. energy: 1.239
local terms energy: -145.824681
where:
bonds (distance) C4'-P energy: -32.582
bonds (distance) P-C4' energy: -25.824
flat angles C4'-P-C4' energy: -26.060
flat angles P-C4'-P energy: -19.615
tors. eta vs tors. theta energy: -41.744
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -547.629639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.629639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.779479 (E_RNA)
where:
Base-Base interactions energy: -398.819
where: short stacking energy: -146.431
Base-Backbone interact. energy: -0.668
local terms energy: -156.293118
where:
bonds (distance) C4'-P energy: -30.153
bonds (distance) P-C4' energy: -30.009
flat angles C4'-P-C4' energy: -28.546
flat angles P-C4'-P energy: -25.918
tors. eta vs tors. theta energy: -41.666
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: 7, replica: 9
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -562.957211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.957211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.731077 (E_RNA)
where:
Base-Base interactions energy: -418.046
where: short stacking energy: -158.676
Base-Backbone interact. energy: 0.149
local terms energy: -145.833805
where:
bonds (distance) C4'-P energy: -17.836
bonds (distance) P-C4' energy: -27.114
flat angles C4'-P-C4' energy: -29.893
flat angles P-C4'-P energy: -25.472
tors. eta vs tors. theta energy: -45.518
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -541.087896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.087896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.795620 (E_RNA)
where:
Base-Base interactions energy: -410.922
where: short stacking energy: -151.782
Base-Backbone interact. energy: -0.450
local terms energy: -130.424025
where:
bonds (distance) C4'-P energy: -21.965
bonds (distance) P-C4' energy: -22.903
flat angles C4'-P-C4' energy: -24.680
flat angles P-C4'-P energy: -18.834
tors. eta vs tors. theta energy: -42.042
Dist. restrs. and SS energy: 0.708 (S_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: 247
Temperature: 1.300000
Total energy: -504.079326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.079326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.710722 (E_RNA)
where:
Base-Base interactions energy: -376.627
where: short stacking energy: -136.701
Base-Backbone interact. energy: 0.416
local terms energy: -134.500057
where:
bonds (distance) C4'-P energy: -21.490
bonds (distance) P-C4' energy: -20.309
flat angles C4'-P-C4' energy: -31.314
flat angles P-C4'-P energy: -19.733
tors. eta vs tors. theta energy: -41.655
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: 10, replica: 3
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -515.779122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.779122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.490233 (E_RNA)
where:
Base-Base interactions energy: -394.149
where: short stacking energy: -151.860
Base-Backbone interact. energy: -1.663
local terms energy: -120.678373
where:
bonds (distance) C4'-P energy: -17.666
bonds (distance) P-C4' energy: -17.389
flat angles C4'-P-C4' energy: -25.179
flat angles P-C4'-P energy: -19.206
tors. eta vs tors. theta energy: -41.238
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -641.827022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.827022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.957944 (E_RNA)
where:
Base-Base interactions energy: -461.726
where: short stacking energy: -174.697
Base-Backbone interact. energy: -0.000
local terms energy: -180.231191
where:
bonds (distance) C4'-P energy: -28.454
bonds (distance) P-C4' energy: -36.011
flat angles C4'-P-C4' energy: -34.427
flat angles P-C4'-P energy: -27.286
tors. eta vs tors. theta energy: -54.053
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -645.638304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.638304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.821790 (E_RNA)
where:
Base-Base interactions energy: -468.735
where: short stacking energy: -179.313
Base-Backbone interact. energy: -0.000
local terms energy: -177.158196
where:
bonds (distance) C4'-P energy: -30.246
bonds (distance) P-C4' energy: -29.684
flat angles C4'-P-C4' energy: -36.119
flat angles P-C4'-P energy: -26.581
tors. eta vs tors. theta energy: -54.528
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -623.918511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.918511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.989904 (E_RNA)
where:
Base-Base interactions energy: -461.237
where: short stacking energy: -175.613
Base-Backbone interact. energy: -0.020
local terms energy: -162.733072
where:
bonds (distance) C4'-P energy: -30.866
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -24.822
flat angles P-C4'-P energy: -24.809
tors. eta vs tors. theta energy: -52.825
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -603.358106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.358106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.817763 (E_RNA)
where:
Base-Base interactions energy: -435.320
where: short stacking energy: -167.119
Base-Backbone interact. energy: -0.099
local terms energy: -168.398752
where:
bonds (distance) C4'-P energy: -26.509
bonds (distance) P-C4' energy: -33.606
flat angles C4'-P-C4' energy: -34.162
flat angles P-C4'-P energy: -20.504
tors. eta vs tors. theta energy: -53.619
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -579.800450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.800450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.713692 (E_RNA)
where:
Base-Base interactions energy: -427.990
where: short stacking energy: -160.505
Base-Backbone interact. energy: -0.619
local terms energy: -152.104721
where:
bonds (distance) C4'-P energy: -20.860
bonds (distance) P-C4' energy: -28.504
flat angles C4'-P-C4' energy: -32.017
flat angles P-C4'-P energy: -26.380
tors. eta vs tors. theta energy: -44.344
Dist. restrs. and SS energy: 0.913 (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: 6
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -554.166283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.166283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.244361 (E_RNA)
where:
Base-Base interactions energy: -416.099
where: short stacking energy: -154.641
Base-Backbone interact. energy: 1.564
local terms energy: -140.709141
where:
bonds (distance) C4'-P energy: -26.770
bonds (distance) P-C4' energy: -23.606
flat angles C4'-P-C4' energy: -32.447
flat angles P-C4'-P energy: -16.323
tors. eta vs tors. theta energy: -41.564
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -569.952558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.952558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.825851 (E_RNA)
where:
Base-Base interactions energy: -415.949
where: short stacking energy: -160.045
Base-Backbone interact. energy: 0.030
local terms energy: -154.907183
where:
bonds (distance) C4'-P energy: -27.221
bonds (distance) P-C4' energy: -30.802
flat angles C4'-P-C4' energy: -30.777
flat angles P-C4'-P energy: -22.958
tors. eta vs tors. theta energy: -43.149
Dist. restrs. and SS energy: 0.873 (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: 248
Temperature: 1.250000
Total energy: -545.326878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.326878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.349059 (E_RNA)
where:
Base-Base interactions energy: -405.723
where: short stacking energy: -151.102
Base-Backbone interact. energy: -1.220
local terms energy: -139.405853
where:
bonds (distance) C4'-P energy: -21.627
bonds (distance) P-C4' energy: -28.951
flat angles C4'-P-C4' energy: -26.152
flat angles P-C4'-P energy: -22.559
tors. eta vs tors. theta energy: -40.116
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -518.844769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.844769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.753446 (E_RNA)
where:
Base-Base interactions energy: -389.552
where: short stacking energy: -145.395
Base-Backbone interact. energy: 1.679
local terms energy: -132.880508
where:
bonds (distance) C4'-P energy: -20.422
bonds (distance) P-C4' energy: -28.247
flat angles C4'-P-C4' energy: -31.301
flat angles P-C4'-P energy: -11.673
tors. eta vs tors. theta energy: -41.237
Dist. restrs. and SS energy: 1.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -513.152665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.152665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.366213 (E_RNA)
where:
Base-Base interactions energy: -385.566
where: short stacking energy: -140.717
Base-Backbone interact. energy: 0.653
local terms energy: -129.452665
where:
bonds (distance) C4'-P energy: -20.060
bonds (distance) P-C4' energy: -31.276
flat angles C4'-P-C4' energy: -23.558
flat angles P-C4'-P energy: -14.900
tors. eta vs tors. theta energy: -39.659
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -648.298214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.298214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.601643 (E_RNA)
where:
Base-Base interactions energy: -468.505
where: short stacking energy: -182.968
Base-Backbone interact. energy: -0.001
local terms energy: -180.095630
where:
bonds (distance) C4'-P energy: -29.618
bonds (distance) P-C4' energy: -30.734
flat angles C4'-P-C4' energy: -37.197
flat angles P-C4'-P energy: -28.120
tors. eta vs tors. theta energy: -54.426
Dist. restrs. and SS energy: 0.303 (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: 249
Temperature: 0.950000
Total energy: -632.868668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.868668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.097992 (E_RNA)
where:
Base-Base interactions energy: -461.869
where: short stacking energy: -179.157
Base-Backbone interact. energy: -0.003
local terms energy: -171.226594
where:
bonds (distance) C4'-P energy: -30.352
bonds (distance) P-C4' energy: -28.323
flat angles C4'-P-C4' energy: -33.837
flat angles P-C4'-P energy: -24.641
tors. eta vs tors. theta energy: -54.074
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -621.151303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.151303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.297300 (E_RNA)
where:
Base-Base interactions energy: -457.495
where: short stacking energy: -174.142
Base-Backbone interact. energy: -0.001
local terms energy: -163.802139
where:
bonds (distance) C4'-P energy: -27.640
bonds (distance) P-C4' energy: -26.595
flat angles C4'-P-C4' energy: -32.018
flat angles P-C4'-P energy: -24.054
tors. eta vs tors. theta energy: -53.496
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -609.439266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.439266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.680904 (E_RNA)
where:
Base-Base interactions energy: -445.370
where: short stacking energy: -171.263
Base-Backbone interact. energy: -0.425
local terms energy: -163.885854
where:
bonds (distance) C4'-P energy: -25.583
bonds (distance) P-C4' energy: -29.074
flat angles C4'-P-C4' energy: -32.848
flat angles P-C4'-P energy: -23.471
tors. eta vs tors. theta energy: -52.910
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -581.943700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.943700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.020707 (E_RNA)
where:
Base-Base interactions energy: -431.338
where: short stacking energy: -165.442
Base-Backbone interact. energy: 2.014
local terms energy: -153.697248
where:
bonds (distance) C4'-P energy: -25.942
bonds (distance) P-C4' energy: -26.942
flat angles C4'-P-C4' energy: -30.419
flat angles P-C4'-P energy: -25.409
tors. eta vs tors. theta energy: -44.985
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -555.270880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.270880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.963091 (E_RNA)
where:
Base-Base interactions energy: -421.824
where: short stacking energy: -155.036
Base-Backbone interact. energy: -0.281
local terms energy: -133.858393
where:
bonds (distance) C4'-P energy: -26.695
bonds (distance) P-C4' energy: -21.832
flat angles C4'-P-C4' energy: -23.607
flat angles P-C4'-P energy: -19.629
tors. eta vs tors. theta energy: -42.096
Dist. restrs. and SS energy: 0.692 (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: 9
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -560.070059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.070059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.517772 (E_RNA)
where:
Base-Base interactions energy: -414.925
where: short stacking energy: -151.592
Base-Backbone interact. energy: 0.365
local terms energy: -145.958316
where:
bonds (distance) C4'-P energy: -23.185
bonds (distance) P-C4' energy: -29.425
flat angles C4'-P-C4' energy: -28.923
flat angles P-C4'-P energy: -23.908
tors. eta vs tors. theta energy: -40.517
Dist. restrs. and SS energy: 0.448 (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: 1
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -529.200751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.200751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.503960 (E_RNA)
where:
Base-Base interactions energy: -387.680
where: short stacking energy: -140.703
Base-Backbone interact. energy: 1.806
local terms energy: -147.629882
where:
bonds (distance) C4'-P energy: -26.742
bonds (distance) P-C4' energy: -28.070
flat angles C4'-P-C4' energy: -28.185
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -44.477
Dist. restrs. and SS energy: 4.303 (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: 10
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -539.697668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.697668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.473512 (E_RNA)
where:
Base-Base interactions energy: -401.295
where: short stacking energy: -143.123
Base-Backbone interact. energy: -0.485
local terms energy: -138.693579
where:
bonds (distance) C4'-P energy: -31.671
bonds (distance) P-C4' energy: -22.620
flat angles C4'-P-C4' energy: -29.034
flat angles P-C4'-P energy: -15.336
tors. eta vs tors. theta energy: -40.032
Dist. restrs. and SS energy: 0.776 (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: 3
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -539.297393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.297393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.139375 (E_RNA)
where:
Base-Base interactions energy: -396.377
where: short stacking energy: -143.645
Base-Backbone interact. energy: 2.098
local terms energy: -145.860588
where:
bonds (distance) C4'-P energy: -21.547
bonds (distance) P-C4' energy: -24.685
flat angles C4'-P-C4' energy: -36.487
flat angles P-C4'-P energy: -21.511
tors. eta vs tors. theta energy: -41.630
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -640.062704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.062704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.178867 (E_RNA)
where:
Base-Base interactions energy: -457.443
where: short stacking energy: -177.391
Base-Backbone interact. energy: -0.001
local terms energy: -182.734895
where:
bonds (distance) C4'-P energy: -31.083
bonds (distance) P-C4' energy: -34.588
flat angles C4'-P-C4' energy: -36.472
flat angles P-C4'-P energy: -27.286
tors. eta vs tors. theta energy: -53.306
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -638.880060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.880060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.974432 (E_RNA)
where:
Base-Base interactions energy: -466.767
where: short stacking energy: -178.892
Base-Backbone interact. energy: -0.252
local terms energy: -171.955914
where:
bonds (distance) C4'-P energy: -27.203
bonds (distance) P-C4' energy: -28.550
flat angles C4'-P-C4' energy: -36.485
flat angles P-C4'-P energy: -25.641
tors. eta vs tors. theta energy: -54.076
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -619.837373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.837373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.498025 (E_RNA)
where:
Base-Base interactions energy: -452.993
where: short stacking energy: -177.284
Base-Backbone interact. energy: -0.017
local terms energy: -167.488085
where:
bonds (distance) C4'-P energy: -23.022
bonds (distance) P-C4' energy: -32.093
flat angles C4'-P-C4' energy: -34.238
flat angles P-C4'-P energy: -25.833
tors. eta vs tors. theta energy: -52.302
Dist. restrs. and SS energy: 0.661 (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: 2
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -606.893277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.893277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.774877 (E_RNA)
where:
Base-Base interactions energy: -449.600
where: short stacking energy: -167.785
Base-Backbone interact. energy: -0.001
local terms energy: -158.173277
where:
bonds (distance) C4'-P energy: -27.254
bonds (distance) P-C4' energy: -29.694
flat angles C4'-P-C4' energy: -27.965
flat angles P-C4'-P energy: -23.384
tors. eta vs tors. theta energy: -49.876
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -589.768320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.768320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.078500 (E_RNA)
where:
Base-Base interactions energy: -428.837
where: short stacking energy: -157.394
Base-Backbone interact. energy: -1.841
local terms energy: -159.399893
where:
bonds (distance) C4'-P energy: -29.971
bonds (distance) P-C4' energy: -27.817
flat angles C4'-P-C4' energy: -35.833
flat angles P-C4'-P energy: -23.973
tors. eta vs tors. theta energy: -41.806
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -554.165648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.165648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.655372 (E_RNA)
where:
Base-Base interactions energy: -414.581
where: short stacking energy: -158.488
Base-Backbone interact. energy: -0.091
local terms energy: -141.984156
where:
bonds (distance) C4'-P energy: -25.008
bonds (distance) P-C4' energy: -23.114
flat angles C4'-P-C4' energy: -29.202
flat angles P-C4'-P energy: -22.197
tors. eta vs tors. theta energy: -42.464
Dist. restrs. and SS energy: 2.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -536.339519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.339519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.063368 (E_RNA)
where:
Base-Base interactions energy: -403.300
where: short stacking energy: -141.871
Base-Backbone interact. energy: 0.510
local terms energy: -134.274085
where:
bonds (distance) C4'-P energy: -20.332
bonds (distance) P-C4' energy: -26.018
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -19.693
tors. eta vs tors. theta energy: -39.572
Dist. restrs. and SS energy: 0.724 (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: 9
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -559.599822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.599822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.961871 (E_RNA)
where:
Base-Base interactions energy: -419.451
where: short stacking energy: -155.957
Base-Backbone interact. energy: 0.579
local terms energy: -141.089737
where:
bonds (distance) C4'-P energy: -14.367
bonds (distance) P-C4' energy: -32.201
flat angles C4'-P-C4' energy: -30.246
flat angles P-C4'-P energy: -20.621
tors. eta vs tors. theta energy: -43.655
Dist. restrs. and SS energy: 0.362 (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: 250
Temperature: 1.300000
Total energy: -539.064165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.064165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.835128 (E_RNA)
where:
Base-Base interactions energy: -406.463
where: short stacking energy: -150.546
Base-Backbone interact. energy: 3.178
local terms energy: -136.550246
where:
bonds (distance) C4'-P energy: -18.128
bonds (distance) P-C4' energy: -20.483
flat angles C4'-P-C4' energy: -35.694
flat angles P-C4'-P energy: -21.062
tors. eta vs tors. theta energy: -41.185
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -522.138012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.138012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.913905 (E_RNA)
where:
Base-Base interactions energy: -387.532
where: short stacking energy: -138.660
Base-Backbone interact. energy: -1.021
local terms energy: -135.361556
where:
bonds (distance) C4'-P energy: -28.474
bonds (distance) P-C4' energy: -22.430
flat angles C4'-P-C4' energy: -25.053
flat angles P-C4'-P energy: -19.774
tors. eta vs tors. theta energy: -39.630
Dist. restrs. and SS energy: 1.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -639.329220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.329220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.456336 (E_RNA)
where:
Base-Base interactions energy: -469.440
where: short stacking energy: -175.578
Base-Backbone interact. energy: -0.002
local terms energy: -170.014377
where:
bonds (distance) C4'-P energy: -26.792
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -33.955
flat angles P-C4'-P energy: -27.360
tors. eta vs tors. theta energy: -51.586
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -637.992887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.992887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.253752 (E_RNA)
where:
Base-Base interactions energy: -463.149
where: short stacking energy: -176.879
Base-Backbone interact. energy: -0.207
local terms energy: -174.897721
where:
bonds (distance) C4'-P energy: -28.890
bonds (distance) P-C4' energy: -29.305
flat angles C4'-P-C4' energy: -36.017
flat angles P-C4'-P energy: -26.454
tors. eta vs tors. theta energy: -54.232
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -611.797833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.797833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.950397 (E_RNA)
where:
Base-Base interactions energy: -447.477
where: short stacking energy: -172.287
Base-Backbone interact. energy: -0.002
local terms energy: -164.471472
where:
bonds (distance) C4'-P energy: -31.152
bonds (distance) P-C4' energy: -27.265
flat angles C4'-P-C4' energy: -33.938
flat angles P-C4'-P energy: -23.083
tors. eta vs tors. theta energy: -49.034
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -612.020603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.020603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.184562 (E_RNA)
where:
Base-Base interactions energy: -461.880
where: short stacking energy: -176.346
Base-Backbone interact. energy: -0.001
local terms energy: -150.302947
where:
bonds (distance) C4'-P energy: -21.094
bonds (distance) P-C4' energy: -21.873
flat angles C4'-P-C4' energy: -28.209
flat angles P-C4'-P energy: -28.083
tors. eta vs tors. theta energy: -51.044
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -582.416590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.416590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.873664 (E_RNA)
where:
Base-Base interactions energy: -439.751
where: short stacking energy: -166.181
Base-Backbone interact. energy: -0.842
local terms energy: -142.279970
where:
bonds (distance) C4'-P energy: -15.908
bonds (distance) P-C4' energy: -30.917
flat angles C4'-P-C4' energy: -32.487
flat angles P-C4'-P energy: -23.276
tors. eta vs tors. theta energy: -39.692
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -549.931715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.931715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.545165 (E_RNA)
where:
Base-Base interactions energy: -423.422
where: short stacking energy: -152.227
Base-Backbone interact. energy: -0.324
local terms energy: -126.798399
where:
bonds (distance) C4'-P energy: -22.880
bonds (distance) P-C4' energy: -20.816
flat angles C4'-P-C4' energy: -26.809
flat angles P-C4'-P energy: -14.819
tors. eta vs tors. theta energy: -41.475
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -548.071800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.071800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.445988 (E_RNA)
where:
Base-Base interactions energy: -414.149
where: short stacking energy: -148.706
Base-Backbone interact. energy: 1.090
local terms energy: -135.387492
where:
bonds (distance) C4'-P energy: -23.138
bonds (distance) P-C4' energy: -25.903
flat angles C4'-P-C4' energy: -28.440
flat angles P-C4'-P energy: -24.254
tors. eta vs tors. theta energy: -33.652
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -544.264293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.264293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.537679 (E_RNA)
where:
Base-Base interactions energy: -422.547
where: short stacking energy: -162.965
Base-Backbone interact. energy: 9.247
local terms energy: -131.237444
where:
bonds (distance) C4'-P energy: -20.745
bonds (distance) P-C4' energy: -26.967
flat angles C4'-P-C4' energy: -28.853
flat angles P-C4'-P energy: -15.080
tors. eta vs tors. theta energy: -39.591
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -550.681497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.681497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.568845 (E_RNA)
where:
Base-Base interactions energy: -411.399
where: short stacking energy: -150.374
Base-Backbone interact. energy: 1.392
local terms energy: -144.562092
where:
bonds (distance) C4'-P energy: -18.673
bonds (distance) P-C4' energy: -30.664
flat angles C4'-P-C4' energy: -30.511
flat angles P-C4'-P energy: -19.750
tors. eta vs tors. theta energy: -44.963
Dist. restrs. and SS energy: 3.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -532.354735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.354735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.267124 (E_RNA)
where:
Base-Base interactions energy: -389.661
where: short stacking energy: -154.052
Base-Backbone interact. energy: -0.322
local terms energy: -143.284201
where:
bonds (distance) C4'-P energy: -27.096
bonds (distance) P-C4' energy: -30.065
flat angles C4'-P-C4' energy: -26.114
flat angles P-C4'-P energy: -18.081
tors. eta vs tors. theta energy: -41.928
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -640.576272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.576272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.712835 (E_RNA)
where:
Base-Base interactions energy: -470.306
where: short stacking energy: -179.557
Base-Backbone interact. energy: -0.003
local terms energy: -170.404090
where:
bonds (distance) C4'-P energy: -22.739
bonds (distance) P-C4' energy: -31.722
flat angles C4'-P-C4' energy: -35.621
flat angles P-C4'-P energy: -29.577
tors. eta vs tors. theta energy: -50.747
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -635.697931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.697931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.044248 (E_RNA)
where:
Base-Base interactions energy: -466.959
where: short stacking energy: -177.776
Base-Backbone interact. energy: -0.122
local terms energy: -168.963826
where:
bonds (distance) C4'-P energy: -31.123
bonds (distance) P-C4' energy: -28.051
flat angles C4'-P-C4' energy: -34.223
flat angles P-C4'-P energy: -26.279
tors. eta vs tors. theta energy: -49.288
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -624.536868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.536868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.642812 (E_RNA)
where:
Base-Base interactions energy: -456.661
where: short stacking energy: -173.590
Base-Backbone interact. energy: -0.122
local terms energy: -167.860264
where:
bonds (distance) C4'-P energy: -30.004
bonds (distance) P-C4' energy: -26.581
flat angles C4'-P-C4' energy: -35.365
flat angles P-C4'-P energy: -23.865
tors. eta vs tors. theta energy: -52.046
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -617.171164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.171164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.459172 (E_RNA)
where:
Base-Base interactions energy: -458.994
where: short stacking energy: -176.088
Base-Backbone interact. energy: -0.001
local terms energy: -158.463502
where:
bonds (distance) C4'-P energy: -24.633
bonds (distance) P-C4' energy: -25.907
flat angles C4'-P-C4' energy: -33.817
flat angles P-C4'-P energy: -23.534
tors. eta vs tors. theta energy: -50.572
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -579.230077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.230077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.407589 (E_RNA)
where:
Base-Base interactions energy: -427.407
where: short stacking energy: -155.799
Base-Backbone interact. energy: 3.319
local terms energy: -155.664540
where:
bonds (distance) C4'-P energy: -27.345
bonds (distance) P-C4' energy: -25.206
flat angles C4'-P-C4' energy: -35.929
flat angles P-C4'-P energy: -26.006
tors. eta vs tors. theta energy: -41.178
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -561.658711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.658711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.220881 (E_RNA)
where:
Base-Base interactions energy: -421.229
where: short stacking energy: -157.396
Base-Backbone interact. energy: 1.763
local terms energy: -142.755125
where:
bonds (distance) C4'-P energy: -20.121
bonds (distance) P-C4' energy: -29.190
flat angles C4'-P-C4' energy: -28.152
flat angles P-C4'-P energy: -23.682
tors. eta vs tors. theta energy: -41.610
Dist. restrs. and SS energy: 0.562 (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: 9
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -560.183828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.183828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.882302 (E_RNA)
where:
Base-Base interactions energy: -413.167
where: short stacking energy: -154.626
Base-Backbone interact. energy: 1.177
local terms energy: -148.892329
where:
bonds (distance) C4'-P energy: -24.812
bonds (distance) P-C4' energy: -21.820
flat angles C4'-P-C4' energy: -33.686
flat angles P-C4'-P energy: -23.158
tors. eta vs tors. theta energy: -45.416
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -529.645606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.645606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.627990 (E_RNA)
where:
Base-Base interactions energy: -397.624
where: short stacking energy: -149.038
Base-Backbone interact. energy: 0.916
local terms energy: -133.920355
where:
bonds (distance) C4'-P energy: -17.616
bonds (distance) P-C4' energy: -26.744
flat angles C4'-P-C4' energy: -29.671
flat angles P-C4'-P energy: -20.259
tors. eta vs tors. theta energy: -39.630
Dist. restrs. and SS energy: 0.982 (S_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: -533.320704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.320704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.923026 (E_RNA)
where:
Base-Base interactions energy: -408.041
where: short stacking energy: -152.855
Base-Backbone interact. energy: 0.252
local terms energy: -126.169507
where:
bonds (distance) C4'-P energy: -24.850
bonds (distance) P-C4' energy: -15.602
flat angles C4'-P-C4' energy: -30.202
flat angles P-C4'-P energy: -12.834
tors. eta vs tors. theta energy: -42.682
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -529.083381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.083381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.678234 (E_RNA)
where:
Base-Base interactions energy: -396.578
where: short stacking energy: -152.561
Base-Backbone interact. energy: 1.659
local terms energy: -140.010240
where:
bonds (distance) C4'-P energy: -22.875
bonds (distance) P-C4' energy: -28.105
flat angles C4'-P-C4' energy: -30.604
flat angles P-C4'-P energy: -19.155
tors. eta vs tors. theta energy: -39.271
Dist. restrs. and SS energy: 5.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -636.552886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.552886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.749063 (E_RNA)
where:
Base-Base interactions energy: -466.737
where: short stacking energy: -177.970
Base-Backbone interact. energy: -0.018
local terms energy: -169.993396
where:
bonds (distance) C4'-P energy: -29.255
bonds (distance) P-C4' energy: -28.280
flat angles C4'-P-C4' energy: -32.373
flat angles P-C4'-P energy: -27.099
tors. eta vs tors. theta energy: -52.987
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -635.275210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.275210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.481847 (E_RNA)
where:
Base-Base interactions energy: -465.074
where: short stacking energy: -174.228
Base-Backbone interact. energy: -0.000
local terms energy: -171.790852
where:
bonds (distance) C4'-P energy: -32.428
bonds (distance) P-C4' energy: -28.876
flat angles C4'-P-C4' energy: -31.768
flat angles P-C4'-P energy: -26.352
tors. eta vs tors. theta energy: -52.366
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -622.235165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.235165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.564420 (E_RNA)
where:
Base-Base interactions energy: -462.206
where: short stacking energy: -175.070
Base-Backbone interact. energy: -0.042
local terms energy: -160.316460
where:
bonds (distance) C4'-P energy: -23.598
bonds (distance) P-C4' energy: -28.377
flat angles C4'-P-C4' energy: -31.992
flat angles P-C4'-P energy: -22.280
tors. eta vs tors. theta energy: -54.070
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -631.499356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.499356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.664177 (E_RNA)
where:
Base-Base interactions energy: -460.921
where: short stacking energy: -177.005
Base-Backbone interact. energy: -0.000
local terms energy: -170.743288
where:
bonds (distance) C4'-P energy: -28.552
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -32.153
flat angles P-C4'-P energy: -26.668
tors. eta vs tors. theta energy: -54.114
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -584.008637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.008637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.663193 (E_RNA)
where:
Base-Base interactions energy: -432.241
where: short stacking energy: -165.135
Base-Backbone interact. energy: -0.621
local terms energy: -152.261752
where:
bonds (distance) C4'-P energy: -31.013
bonds (distance) P-C4' energy: -25.697
flat angles C4'-P-C4' energy: -31.290
flat angles P-C4'-P energy: -22.351
tors. eta vs tors. theta energy: -41.910
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -570.954748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.954748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.278309 (E_RNA)
where:
Base-Base interactions energy: -418.774
where: short stacking energy: -152.333
Base-Backbone interact. energy: 0.752
local terms energy: -153.256144
where:
bonds (distance) C4'-P energy: -28.387
bonds (distance) P-C4' energy: -24.564
flat angles C4'-P-C4' energy: -30.490
flat angles P-C4'-P energy: -26.549
tors. eta vs tors. theta energy: -43.266
Dist. restrs. and SS energy: 0.324 (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: 1
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -553.160307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.160307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.576958 (E_RNA)
where:
Base-Base interactions energy: -410.941
where: short stacking energy: -149.777
Base-Backbone interact. energy: -0.777
local terms energy: -141.859010
where:
bonds (distance) C4'-P energy: -26.045
bonds (distance) P-C4' energy: -21.945
flat angles C4'-P-C4' energy: -30.743
flat angles P-C4'-P energy: -20.025
tors. eta vs tors. theta energy: -43.101
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -547.332743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.332743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.847676 (E_RNA)
where:
Base-Base interactions energy: -425.917
where: short stacking energy: -153.420
Base-Backbone interact. energy: 0.948
local terms energy: -122.878829
where:
bonds (distance) C4'-P energy: -22.895
bonds (distance) P-C4' energy: -14.844
flat angles C4'-P-C4' energy: -24.063
flat angles P-C4'-P energy: -20.588
tors. eta vs tors. theta energy: -40.488
Dist. restrs. and SS energy: 0.515 (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: 253
Temperature: 1.300000
Total energy: -518.131313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.131313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.054502 (E_RNA)
where:
Base-Base interactions energy: -397.204
where: short stacking energy: -147.072
Base-Backbone interact. energy: -0.126
local terms energy: -121.724982
where:
bonds (distance) C4'-P energy: -21.424
bonds (distance) P-C4' energy: -19.759
flat angles C4'-P-C4' energy: -22.558
flat angles P-C4'-P energy: -21.733
tors. eta vs tors. theta energy: -36.251
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -536.596709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.596709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.972933 (E_RNA)
where:
Base-Base interactions energy: -406.014
where: short stacking energy: -149.696
Base-Backbone interact. energy: -0.037
local terms energy: -131.921173
where:
bonds (distance) C4'-P energy: -22.446
bonds (distance) P-C4' energy: -23.485
flat angles C4'-P-C4' energy: -28.044
flat angles P-C4'-P energy: -17.620
tors. eta vs tors. theta energy: -40.326
Dist. restrs. and SS energy: 1.376 (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: 254
Temperature: 0.900000
Total energy: -639.943394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.943394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.208525 (E_RNA)
where:
Base-Base interactions energy: -477.971
where: short stacking energy: -183.673
Base-Backbone interact. energy: -0.000
local terms energy: -162.236990
where:
bonds (distance) C4'-P energy: -31.250
bonds (distance) P-C4' energy: -24.853
flat angles C4'-P-C4' energy: -33.676
flat angles P-C4'-P energy: -20.560
tors. eta vs tors. theta energy: -51.898
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -631.468840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.468840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.613265 (E_RNA)
where:
Base-Base interactions energy: -465.031
where: short stacking energy: -181.603
Base-Backbone interact. energy: 0.627
local terms energy: -167.209640
where:
bonds (distance) C4'-P energy: -27.822
bonds (distance) P-C4' energy: -27.788
flat angles C4'-P-C4' energy: -34.663
flat angles P-C4'-P energy: -22.948
tors. eta vs tors. theta energy: -53.988
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -626.133003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.133003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.468053 (E_RNA)
where:
Base-Base interactions energy: -462.100
where: short stacking energy: -176.462
Base-Backbone interact. energy: -0.001
local terms energy: -164.366770
where:
bonds (distance) C4'-P energy: -27.901
bonds (distance) P-C4' energy: -29.759
flat angles C4'-P-C4' energy: -31.629
flat angles P-C4'-P energy: -22.757
tors. eta vs tors. theta energy: -52.321
Dist. restrs. and SS energy: 0.335 (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: 2
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -625.482256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.482256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.583082 (E_RNA)
where:
Base-Base interactions energy: -458.898
where: short stacking energy: -174.904
Base-Backbone interact. energy: -0.002
local terms energy: -166.683788
where:
bonds (distance) C4'-P energy: -26.490
bonds (distance) P-C4' energy: -28.370
flat angles C4'-P-C4' energy: -31.992
flat angles P-C4'-P energy: -25.842
tors. eta vs tors. theta energy: -53.990
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -581.320472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.320472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.426521 (E_RNA)
where:
Base-Base interactions energy: -434.593
where: short stacking energy: -156.213
Base-Backbone interact. energy: 1.925
local terms energy: -149.214198
where:
bonds (distance) C4'-P energy: -23.591
bonds (distance) P-C4' energy: -26.836
flat angles C4'-P-C4' energy: -34.986
flat angles P-C4'-P energy: -23.189
tors. eta vs tors. theta energy: -40.612
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -577.356273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.356273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.901956 (E_RNA)
where:
Base-Base interactions energy: -428.340
where: short stacking energy: -157.686
Base-Backbone interact. energy: -0.077
local terms energy: -149.485438
where:
bonds (distance) C4'-P energy: -18.834
bonds (distance) P-C4' energy: -28.577
flat angles C4'-P-C4' energy: -32.944
flat angles P-C4'-P energy: -26.362
tors. eta vs tors. theta energy: -42.769
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -544.127653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.127653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.488288 (E_RNA)
where:
Base-Base interactions energy: -394.813
where: short stacking energy: -141.262
Base-Backbone interact. energy: 1.769
local terms energy: -151.445179
where:
bonds (distance) C4'-P energy: -24.315
bonds (distance) P-C4' energy: -30.965
flat angles C4'-P-C4' energy: -30.979
flat angles P-C4'-P energy: -21.656
tors. eta vs tors. theta energy: -43.530
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -548.073852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.073852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.337364 (E_RNA)
where:
Base-Base interactions energy: -409.640
where: short stacking energy: -153.411
Base-Backbone interact. energy: -0.234
local terms energy: -138.462894
where:
bonds (distance) C4'-P energy: -23.797
bonds (distance) P-C4' energy: -22.169
flat angles C4'-P-C4' energy: -29.224
flat angles P-C4'-P energy: -22.392
tors. eta vs tors. theta energy: -40.881
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -526.563225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.563225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.859260 (E_RNA)
where:
Base-Base interactions energy: -390.156
where: short stacking energy: -138.363
Base-Backbone interact. energy: 0.487
local terms energy: -139.190605
where:
bonds (distance) C4'-P energy: -27.123
bonds (distance) P-C4' energy: -21.034
flat angles C4'-P-C4' energy: -23.703
flat angles P-C4'-P energy: -25.576
tors. eta vs tors. theta energy: -41.754
Dist. restrs. and SS energy: 2.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -520.987014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.987014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.411554 (E_RNA)
where:
Base-Base interactions energy: -407.226
where: short stacking energy: -151.992
Base-Backbone interact. energy: 3.624
local terms energy: -117.809188
where:
bonds (distance) C4'-P energy: -20.217
bonds (distance) P-C4' energy: -22.150
flat angles C4'-P-C4' energy: -21.455
flat angles P-C4'-P energy: -12.250
tors. eta vs tors. theta energy: -41.738
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -645.970384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.970384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.091785 (E_RNA)
where:
Base-Base interactions energy: -475.561
where: short stacking energy: -184.501
Base-Backbone interact. energy: -0.000
local terms energy: -170.530708
where:
bonds (distance) C4'-P energy: -22.962
bonds (distance) P-C4' energy: -32.717
flat angles C4'-P-C4' energy: -36.006
flat angles P-C4'-P energy: -25.603
tors. eta vs tors. theta energy: -53.244
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -631.197416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.197416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.429061 (E_RNA)
where:
Base-Base interactions energy: -462.913
where: short stacking energy: -184.136
Base-Backbone interact. energy: -0.446
local terms energy: -168.070088
where:
bonds (distance) C4'-P energy: -24.306
bonds (distance) P-C4' energy: -28.540
flat angles C4'-P-C4' energy: -35.675
flat angles P-C4'-P energy: -27.232
tors. eta vs tors. theta energy: -52.316
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -620.143609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.143609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.538534 (E_RNA)
where:
Base-Base interactions energy: -459.396
where: short stacking energy: -174.954
Base-Backbone interact. energy: -0.124
local terms energy: -161.018566
where:
bonds (distance) C4'-P energy: -29.342
bonds (distance) P-C4' energy: -28.911
flat angles C4'-P-C4' energy: -31.250
flat angles P-C4'-P energy: -20.834
tors. eta vs tors. theta energy: -50.682
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -625.555183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.555183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.978562 (E_RNA)
where:
Base-Base interactions energy: -458.378
where: short stacking energy: -173.552
Base-Backbone interact. energy: -0.003
local terms energy: -167.597916
where:
bonds (distance) C4'-P energy: -24.562
bonds (distance) P-C4' energy: -31.303
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -26.204
tors. eta vs tors. theta energy: -54.198
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -575.979012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.979012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.117512 (E_RNA)
where:
Base-Base interactions energy: -429.007
where: short stacking energy: -162.526
Base-Backbone interact. energy: -1.106
local terms energy: -146.003898
where:
bonds (distance) C4'-P energy: -23.998
bonds (distance) P-C4' energy: -24.778
flat angles C4'-P-C4' energy: -31.166
flat angles P-C4'-P energy: -22.323
tors. eta vs tors. theta energy: -43.739
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -580.915829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.915829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.333459 (E_RNA)
where:
Base-Base interactions energy: -427.468
where: short stacking energy: -158.369
Base-Backbone interact. energy: -0.407
local terms energy: -153.458568
where:
bonds (distance) C4'-P energy: -27.599
bonds (distance) P-C4' energy: -25.571
flat angles C4'-P-C4' energy: -30.517
flat angles P-C4'-P energy: -25.387
tors. eta vs tors. theta energy: -44.386
Dist. restrs. and SS energy: 0.418 (S_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: 255
Temperature: 1.200000
Total energy: -523.076468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.076468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.816555 (E_RNA)
where:
Base-Base interactions energy: -384.084
where: short stacking energy: -141.892
Base-Backbone interact. energy: -0.433
local terms energy: -140.300155
where:
bonds (distance) C4'-P energy: -19.583
bonds (distance) P-C4' energy: -30.642
flat angles C4'-P-C4' energy: -31.886
flat angles P-C4'-P energy: -15.053
tors. eta vs tors. theta energy: -43.136
Dist. restrs. and SS energy: 1.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -530.292389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.292389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.197076 (E_RNA)
where:
Base-Base interactions energy: -410.954
where: short stacking energy: -154.397
Base-Backbone interact. energy: -0.235
local terms energy: -120.007789
where:
bonds (distance) C4'-P energy: -19.977
bonds (distance) P-C4' energy: -21.661
flat angles C4'-P-C4' energy: -22.088
flat angles P-C4'-P energy: -18.619
tors. eta vs tors. theta energy: -37.662
Dist. restrs. and SS energy: 0.905 (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: 3
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -552.371456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.371456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.642582 (E_RNA)
where:
Base-Base interactions energy: -417.427
where: short stacking energy: -153.233
Base-Backbone interact. energy: -0.437
local terms energy: -136.115512
where:
bonds (distance) C4'-P energy: -27.078
bonds (distance) P-C4' energy: -21.875
flat angles C4'-P-C4' energy: -24.945
flat angles P-C4'-P energy: -22.729
tors. eta vs tors. theta energy: -39.489
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -514.695954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.695954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.025722 (E_RNA)
where:
Base-Base interactions energy: -372.274
where: short stacking energy: -134.787
Base-Backbone interact. energy: -0.141
local terms energy: -143.610155
where:
bonds (distance) C4'-P energy: -24.891
bonds (distance) P-C4' energy: -32.274
flat angles C4'-P-C4' energy: -27.545
flat angles P-C4'-P energy: -19.070
tors. eta vs tors. theta energy: -39.831
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -641.056874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.056874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.470495 (E_RNA)
where:
Base-Base interactions energy: -464.219
where: short stacking energy: -176.072
Base-Backbone interact. energy: -0.002
local terms energy: -177.249148
where:
bonds (distance) C4'-P energy: -27.599
bonds (distance) P-C4' energy: -31.715
flat angles C4'-P-C4' energy: -35.393
flat angles P-C4'-P energy: -27.562
tors. eta vs tors. theta energy: -54.980
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -634.855081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.855081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.176852 (E_RNA)
where:
Base-Base interactions energy: -468.704
where: short stacking energy: -177.394
Base-Backbone interact. energy: -0.000
local terms energy: -166.472388
where:
bonds (distance) C4'-P energy: -19.797
bonds (distance) P-C4' energy: -30.669
flat angles C4'-P-C4' energy: -35.882
flat angles P-C4'-P energy: -25.789
tors. eta vs tors. theta energy: -54.336
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -629.686511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.686511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.992006 (E_RNA)
where:
Base-Base interactions energy: -462.935
where: short stacking energy: -178.773
Base-Backbone interact. energy: -0.004
local terms energy: -167.053741
where:
bonds (distance) C4'-P energy: -32.189
bonds (distance) P-C4' energy: -23.473
flat angles C4'-P-C4' energy: -32.744
flat angles P-C4'-P energy: -26.869
tors. eta vs tors. theta energy: -51.778
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -611.210006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.210006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.542470 (E_RNA)
where:
Base-Base interactions energy: -448.290
where: short stacking energy: -169.976
Base-Backbone interact. energy: -0.080
local terms energy: -163.171933
where:
bonds (distance) C4'-P energy: -25.611
bonds (distance) P-C4' energy: -29.326
flat angles C4'-P-C4' energy: -30.897
flat angles P-C4'-P energy: -24.693
tors. eta vs tors. theta energy: -52.645
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -574.394407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.394407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.674400 (E_RNA)
where:
Base-Base interactions energy: -425.990
where: short stacking energy: -158.221
Base-Backbone interact. energy: -0.643
local terms energy: -148.040773
where:
bonds (distance) C4'-P energy: -29.996
bonds (distance) P-C4' energy: -25.079
flat angles C4'-P-C4' energy: -32.527
flat angles P-C4'-P energy: -18.927
tors. eta vs tors. theta energy: -41.511
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -569.385566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.385566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.590165 (E_RNA)
where:
Base-Base interactions energy: -437.164
where: short stacking energy: -160.531
Base-Backbone interact. energy: -1.171
local terms energy: -131.255710
where:
bonds (distance) C4'-P energy: -18.569
bonds (distance) P-C4' energy: -19.869
flat angles C4'-P-C4' energy: -31.083
flat angles P-C4'-P energy: -22.386
tors. eta vs tors. theta energy: -39.348
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -551.643964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.643964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.253152 (E_RNA)
where:
Base-Base interactions energy: -416.024
where: short stacking energy: -151.385
Base-Backbone interact. energy: -1.370
local terms energy: -134.858673
where:
bonds (distance) C4'-P energy: -23.841
bonds (distance) P-C4' energy: -24.109
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -15.438
tors. eta vs tors. theta energy: -41.014
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -534.644646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.644646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.113492 (E_RNA)
where:
Base-Base interactions energy: -388.394
where: short stacking energy: -141.885
Base-Backbone interact. energy: 2.955
local terms energy: -152.674657
where:
bonds (distance) C4'-P energy: -25.726
bonds (distance) P-C4' energy: -26.274
flat angles C4'-P-C4' energy: -29.688
flat angles P-C4'-P energy: -24.918
tors. eta vs tors. theta energy: -46.068
Dist. restrs. and SS energy: 3.469 (S_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: 256
Temperature: 1.300000
Total energy: -551.094901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.094901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.634999 (E_RNA)
where:
Base-Base interactions energy: -410.553
where: short stacking energy: -150.548
Base-Backbone interact. energy: 0.721
local terms energy: -142.803389
where:
bonds (distance) C4'-P energy: -24.809
bonds (distance) P-C4' energy: -21.213
flat angles C4'-P-C4' energy: -29.582
flat angles P-C4'-P energy: -24.434
tors. eta vs tors. theta energy: -42.766
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -532.766216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.766216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.680176 (E_RNA)
where:
Base-Base interactions energy: -391.924
where: short stacking energy: -142.850
Base-Backbone interact. energy: -0.506
local terms energy: -141.250077
where:
bonds (distance) C4'-P energy: -25.945
bonds (distance) P-C4' energy: -25.582
flat angles C4'-P-C4' energy: -25.452
flat angles P-C4'-P energy: -21.157
tors. eta vs tors. theta energy: -43.115
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -638.019605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.019605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.173857 (E_RNA)
where:
Base-Base interactions energy: -465.697
where: short stacking energy: -180.784
Base-Backbone interact. energy: -0.240
local terms energy: -172.236382
where:
bonds (distance) C4'-P energy: -29.182
bonds (distance) P-C4' energy: -30.762
flat angles C4'-P-C4' energy: -34.679
flat angles P-C4'-P energy: -24.408
tors. eta vs tors. theta energy: -53.205
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -646.586622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.586622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.679859 (E_RNA)
where:
Base-Base interactions energy: -467.864
where: short stacking energy: -176.726
Base-Backbone interact. energy: -0.001
local terms energy: -178.814664
where:
bonds (distance) C4'-P energy: -32.392
bonds (distance) P-C4' energy: -30.180
flat angles C4'-P-C4' energy: -35.845
flat angles P-C4'-P energy: -25.732
tors. eta vs tors. theta energy: -54.666
Dist. restrs. and SS energy: 0.093 (S_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: 257
Temperature: 1.000000
Total energy: -621.280713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.280713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.821646 (E_RNA)
where:
Base-Base interactions energy: -461.735
where: short stacking energy: -175.762
Base-Backbone interact. energy: -0.001
local terms energy: -160.085978
where:
bonds (distance) C4'-P energy: -27.620
bonds (distance) P-C4' energy: -22.919
flat angles C4'-P-C4' energy: -36.669
flat angles P-C4'-P energy: -22.845
tors. eta vs tors. theta energy: -50.033
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -593.025986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.025986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.516933 (E_RNA)
where:
Base-Base interactions energy: -438.370
where: short stacking energy: -158.863
Base-Backbone interact. energy: 1.050
local terms energy: -156.196402
where:
bonds (distance) C4'-P energy: -23.790
bonds (distance) P-C4' energy: -32.328
flat angles C4'-P-C4' energy: -34.751
flat angles P-C4'-P energy: -20.199
tors. eta vs tors. theta energy: -45.129
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -610.699131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.699131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.014527 (E_RNA)
where:
Base-Base interactions energy: -444.544
where: short stacking energy: -170.806
Base-Backbone interact. energy: -0.007
local terms energy: -166.463348
where:
bonds (distance) C4'-P energy: -31.299
bonds (distance) P-C4' energy: -32.560
flat angles C4'-P-C4' energy: -28.943
flat angles P-C4'-P energy: -22.973
tors. eta vs tors. theta energy: -50.688
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -582.838194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.838194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.393635 (E_RNA)
where:
Base-Base interactions energy: -435.342
where: short stacking energy: -159.481
Base-Backbone interact. energy: 5.237
local terms energy: -153.288348
where:
bonds (distance) C4'-P energy: -28.538
bonds (distance) P-C4' energy: -27.197
flat angles C4'-P-C4' energy: -28.292
flat angles P-C4'-P energy: -27.119
tors. eta vs tors. theta energy: -42.142
Dist. restrs. and SS energy: 0.555 (S_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: 257
Temperature: 1.200000
Total energy: -544.734973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.734973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.074531 (E_RNA)
where:
Base-Base interactions energy: -407.520
where: short stacking energy: -149.404
Base-Backbone interact. energy: -0.811
local terms energy: -137.743901
where:
bonds (distance) C4'-P energy: -23.614
bonds (distance) P-C4' energy: -24.127
flat angles C4'-P-C4' energy: -32.301
flat angles P-C4'-P energy: -19.861
tors. eta vs tors. theta energy: -37.842
Dist. restrs. and SS energy: 1.340 (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: 10
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -554.395466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.395466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.769172 (E_RNA)
where:
Base-Base interactions energy: -412.634
where: short stacking energy: -151.412
Base-Backbone interact. energy: 2.411
local terms energy: -144.546382
where:
bonds (distance) C4'-P energy: -28.339
bonds (distance) P-C4' energy: -15.247
flat angles C4'-P-C4' energy: -35.362
flat angles P-C4'-P energy: -24.043
tors. eta vs tors. theta energy: -41.555
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -519.720073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.720073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.215370 (E_RNA)
where:
Base-Base interactions energy: -389.149
where: short stacking energy: -144.995
Base-Backbone interact. energy: 0.631
local terms energy: -132.697835
where:
bonds (distance) C4'-P energy: -24.313
bonds (distance) P-C4' energy: -24.605
flat angles C4'-P-C4' energy: -24.263
flat angles P-C4'-P energy: -19.255
tors. eta vs tors. theta energy: -40.262
Dist. restrs. and SS energy: 1.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -507.955063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.955063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.964541 (E_RNA)
where:
Base-Base interactions energy: -378.603
where: short stacking energy: -143.849
Base-Backbone interact. energy: -0.999
local terms energy: -130.362450
where:
bonds (distance) C4'-P energy: -20.390
bonds (distance) P-C4' energy: -22.546
flat angles C4'-P-C4' energy: -26.675
flat angles P-C4'-P energy: -20.690
tors. eta vs tors. theta energy: -40.062
Dist. restrs. and SS energy: 2.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -653.096928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.096928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.151031 (E_RNA)
where:
Base-Base interactions energy: -472.757
where: short stacking energy: -180.780
Base-Backbone interact. energy: -0.122
local terms energy: -180.272118
where:
bonds (distance) C4'-P energy: -30.769
bonds (distance) P-C4' energy: -32.411
flat angles C4'-P-C4' energy: -35.201
flat angles P-C4'-P energy: -26.998
tors. eta vs tors. theta energy: -54.894
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -629.251979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.251979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.368128 (E_RNA)
where:
Base-Base interactions energy: -455.941
where: short stacking energy: -174.081
Base-Backbone interact. energy: -0.466
local terms energy: -173.496655
where:
bonds (distance) C4'-P energy: -29.587
bonds (distance) P-C4' energy: -30.076
flat angles C4'-P-C4' energy: -36.836
flat angles P-C4'-P energy: -24.786
tors. eta vs tors. theta energy: -52.212
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -627.160510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.160510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.360136 (E_RNA)
where:
Base-Base interactions energy: -453.276
where: short stacking energy: -171.861
Base-Backbone interact. energy: -0.158
local terms energy: -173.926329
where:
bonds (distance) C4'-P energy: -31.020
bonds (distance) P-C4' energy: -29.331
flat angles C4'-P-C4' energy: -34.673
flat angles P-C4'-P energy: -28.045
tors. eta vs tors. theta energy: -50.857
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -584.720107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.720107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.960823 (E_RNA)
where:
Base-Base interactions energy: -429.417
where: short stacking energy: -157.968
Base-Backbone interact. energy: 1.135
local terms energy: -156.679408
where:
bonds (distance) C4'-P energy: -27.376
bonds (distance) P-C4' energy: -30.885
flat angles C4'-P-C4' energy: -35.615
flat angles P-C4'-P energy: -18.628
tors. eta vs tors. theta energy: -44.175
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -603.316332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.316332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.213322 (E_RNA)
where:
Base-Base interactions energy: -444.632
where: short stacking energy: -174.033
Base-Backbone interact. energy: -0.590
local terms energy: -158.990849
where:
bonds (distance) C4'-P energy: -28.401
bonds (distance) P-C4' energy: -24.476
flat angles C4'-P-C4' energy: -34.929
flat angles P-C4'-P energy: -20.231
tors. eta vs tors. theta energy: -50.954
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -582.902278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.902278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.471210 (E_RNA)
where:
Base-Base interactions energy: -434.077
where: short stacking energy: -163.299
Base-Backbone interact. energy: 2.186
local terms energy: -151.580632
where:
bonds (distance) C4'-P energy: -22.172
bonds (distance) P-C4' energy: -33.132
flat angles C4'-P-C4' energy: -32.979
flat angles P-C4'-P energy: -17.080
tors. eta vs tors. theta energy: -46.218
Dist. restrs. and SS energy: 0.569 (S_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: 258
Temperature: 1.200000
Total energy: -570.016578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.016578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.480266 (E_RNA)
where:
Base-Base interactions energy: -422.029
where: short stacking energy: -155.217
Base-Backbone interact. energy: -1.382
local terms energy: -147.069019
where:
bonds (distance) C4'-P energy: -22.871
bonds (distance) P-C4' energy: -25.797
flat angles C4'-P-C4' energy: -32.421
flat angles P-C4'-P energy: -23.458
tors. eta vs tors. theta energy: -42.522
Dist. restrs. and SS energy: 0.464 (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: 6
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -540.960523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.960523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.481640 (E_RNA)
where:
Base-Base interactions energy: -408.007
where: short stacking energy: -145.626
Base-Backbone interact. energy: -0.946
local terms energy: -132.528308
where:
bonds (distance) C4'-P energy: -26.495
bonds (distance) P-C4' energy: -25.484
flat angles C4'-P-C4' energy: -30.458
flat angles P-C4'-P energy: -13.218
tors. eta vs tors. theta energy: -36.873
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -535.868169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.868169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.218242 (E_RNA)
where:
Base-Base interactions energy: -411.724
where: short stacking energy: -151.227
Base-Backbone interact. energy: 0.692
local terms energy: -126.186209
where:
bonds (distance) C4'-P energy: -23.649
bonds (distance) P-C4' energy: -21.318
flat angles C4'-P-C4' energy: -23.652
flat angles P-C4'-P energy: -18.487
tors. eta vs tors. theta energy: -39.081
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -516.665085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.665085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.852355 (E_RNA)
where:
Base-Base interactions energy: -388.758
where: short stacking energy: -143.590
Base-Backbone interact. energy: 1.344
local terms energy: -132.437669
where:
bonds (distance) C4'-P energy: -17.960
bonds (distance) P-C4' energy: -24.552
flat angles C4'-P-C4' energy: -25.661
flat angles P-C4'-P energy: -22.080
tors. eta vs tors. theta energy: -42.185
Dist. restrs. and SS energy: 3.187 (S_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: 259
Temperature: 0.900000
Total energy: -641.020298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.020298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.218773 (E_RNA)
where:
Base-Base interactions energy: -468.012
where: short stacking energy: -182.914
Base-Backbone interact. energy: -0.007
local terms energy: -173.199684
where:
bonds (distance) C4'-P energy: -31.381
bonds (distance) P-C4' energy: -33.379
flat angles C4'-P-C4' energy: -30.218
flat angles P-C4'-P energy: -27.050
tors. eta vs tors. theta energy: -51.172
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -633.620112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.620112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.739880 (E_RNA)
where:
Base-Base interactions energy: -467.241
where: short stacking energy: -180.651
Base-Backbone interact. energy: -0.042
local terms energy: -166.456341
where:
bonds (distance) C4'-P energy: -26.712
bonds (distance) P-C4' energy: -27.417
flat angles C4'-P-C4' energy: -32.264
flat angles P-C4'-P energy: -27.588
tors. eta vs tors. theta energy: -52.475
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -625.008771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.008771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.237073 (E_RNA)
where:
Base-Base interactions energy: -457.001
where: short stacking energy: -176.080
Base-Backbone interact. energy: -0.001
local terms energy: -170.553914
where:
bonds (distance) C4'-P energy: -28.241
bonds (distance) P-C4' energy: -29.148
flat angles C4'-P-C4' energy: -37.598
flat angles P-C4'-P energy: -22.927
tors. eta vs tors. theta energy: -52.640
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -614.680398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.680398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.318214 (E_RNA)
where:
Base-Base interactions energy: -454.350
where: short stacking energy: -175.920
Base-Backbone interact. energy: 0.708
local terms energy: -161.676938
where:
bonds (distance) C4'-P energy: -24.199
bonds (distance) P-C4' energy: -31.803
flat angles C4'-P-C4' energy: -31.684
flat angles P-C4'-P energy: -22.844
tors. eta vs tors. theta energy: -51.147
Dist. restrs. and SS energy: 0.638 (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: 7
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -577.913486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.913486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.450569 (E_RNA)
where:
Base-Base interactions energy: -431.219
where: short stacking energy: -159.992
Base-Backbone interact. energy: 1.757
local terms energy: -148.988735
where:
bonds (distance) C4'-P energy: -19.084
bonds (distance) P-C4' energy: -29.591
flat angles C4'-P-C4' energy: -35.255
flat angles P-C4'-P energy: -20.960
tors. eta vs tors. theta energy: -44.099
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -579.264249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.264249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.732844 (E_RNA)
where:
Base-Base interactions energy: -433.106
where: short stacking energy: -158.953
Base-Backbone interact. energy: 4.865
local terms energy: -151.492278
where:
bonds (distance) C4'-P energy: -22.979
bonds (distance) P-C4' energy: -25.669
flat angles C4'-P-C4' energy: -31.606
flat angles P-C4'-P energy: -26.809
tors. eta vs tors. theta energy: -44.429
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -553.192185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.192185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.627919 (E_RNA)
where:
Base-Base interactions energy: -412.665
where: short stacking energy: -151.312
Base-Backbone interact. energy: 2.271
local terms energy: -144.234129
where:
bonds (distance) C4'-P energy: -19.621
bonds (distance) P-C4' energy: -21.214
flat angles C4'-P-C4' energy: -28.475
flat angles P-C4'-P energy: -29.906
tors. eta vs tors. theta energy: -45.018
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -538.051576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.051576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.755275 (E_RNA)
where:
Base-Base interactions energy: -414.129
where: short stacking energy: -148.469
Base-Backbone interact. energy: -0.161
local terms energy: -124.465849
where:
bonds (distance) C4'-P energy: -27.293
bonds (distance) P-C4' energy: -14.149
flat angles C4'-P-C4' energy: -24.318
flat angles P-C4'-P energy: -18.610
tors. eta vs tors. theta energy: -40.096
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -508.975161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.975161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.204689 (E_RNA)
where:
Base-Base interactions energy: -387.883
where: short stacking energy: -149.652
Base-Backbone interact. energy: -1.570
local terms energy: -121.751783
where:
bonds (distance) C4'-P energy: -18.723
bonds (distance) P-C4' energy: -22.469
flat angles C4'-P-C4' energy: -27.803
flat angles P-C4'-P energy: -14.112
tors. eta vs tors. theta energy: -38.644
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -518.805267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.805267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.200495 (E_RNA)
where:
Base-Base interactions energy: -384.444
where: short stacking energy: -138.090
Base-Backbone interact. energy: -0.561
local terms energy: -137.195436
where:
bonds (distance) C4'-P energy: -20.388
bonds (distance) P-C4' energy: -20.442
flat angles C4'-P-C4' energy: -31.365
flat angles P-C4'-P energy: -23.097
tors. eta vs tors. theta energy: -41.904
Dist. restrs. and SS energy: 3.395 (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: 4
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -639.009221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.009221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.120882 (E_RNA)
where:
Base-Base interactions energy: -462.907
where: short stacking energy: -178.137
Base-Backbone interact. energy: -0.002
local terms energy: -176.211774
where:
bonds (distance) C4'-P energy: -27.059
bonds (distance) P-C4' energy: -27.301
flat angles C4'-P-C4' energy: -37.450
flat angles P-C4'-P energy: -29.083
tors. eta vs tors. theta energy: -55.319
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -632.674526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.674526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.806689 (E_RNA)
where:
Base-Base interactions energy: -465.866
where: short stacking energy: -175.971
Base-Backbone interact. energy: -0.001
local terms energy: -166.939778
where:
bonds (distance) C4'-P energy: -29.839
bonds (distance) P-C4' energy: -24.231
flat angles C4'-P-C4' energy: -35.810
flat angles P-C4'-P energy: -22.888
tors. eta vs tors. theta energy: -54.172
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -627.042894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.042894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.177621 (E_RNA)
where:
Base-Base interactions energy: -457.527
where: short stacking energy: -174.374
Base-Backbone interact. energy: -0.238
local terms energy: -169.412652
where:
bonds (distance) C4'-P energy: -25.781
bonds (distance) P-C4' energy: -27.279
flat angles C4'-P-C4' energy: -35.899
flat angles P-C4'-P energy: -28.415
tors. eta vs tors. theta energy: -52.039
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -614.793645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.793645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.362872 (E_RNA)
where:
Base-Base interactions energy: -449.763
where: short stacking energy: -177.584
Base-Backbone interact. energy: -0.001
local terms energy: -165.598201
where:
bonds (distance) C4'-P energy: -31.113
bonds (distance) P-C4' energy: -26.155
flat angles C4'-P-C4' energy: -33.537
flat angles P-C4'-P energy: -24.499
tors. eta vs tors. theta energy: -50.293
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -579.599370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.599370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.946937 (E_RNA)
where:
Base-Base interactions energy: -437.423
where: short stacking energy: -160.302
Base-Backbone interact. energy: 2.509
local terms energy: -145.032322
where:
bonds (distance) C4'-P energy: -22.983
bonds (distance) P-C4' energy: -22.334
flat angles C4'-P-C4' energy: -31.374
flat angles P-C4'-P energy: -27.503
tors. eta vs tors. theta energy: -40.838
Dist. restrs. and SS energy: 0.348 (S_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: 260
Temperature: 1.150000
Total energy: -573.457034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.457034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.737836 (E_RNA)
where:
Base-Base interactions energy: -431.641
where: short stacking energy: -159.689
Base-Backbone interact. energy: -0.994
local terms energy: -141.102095
where:
bonds (distance) C4'-P energy: -24.826
bonds (distance) P-C4' energy: -23.457
flat angles C4'-P-C4' energy: -28.032
flat angles P-C4'-P energy: -21.148
tors. eta vs tors. theta energy: -43.638
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -552.542385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.542385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.710617 (E_RNA)
where:
Base-Base interactions energy: -409.559
where: short stacking energy: -151.540
Base-Backbone interact. energy: 0.167
local terms energy: -146.317721
where:
bonds (distance) C4'-P energy: -24.705
bonds (distance) P-C4' energy: -30.243
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -23.032
tors. eta vs tors. theta energy: -39.464
Dist. restrs. and SS energy: 3.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -558.319913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.319913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.903150 (E_RNA)
where:
Base-Base interactions energy: -412.869
where: short stacking energy: -149.656
Base-Backbone interact. energy: -0.239
local terms energy: -145.795289
where:
bonds (distance) C4'-P energy: -24.172
bonds (distance) P-C4' energy: -23.041
flat angles C4'-P-C4' energy: -33.417
flat angles P-C4'-P energy: -23.111
tors. eta vs tors. theta energy: -42.055
Dist. restrs. and SS energy: 0.583 (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: 260
Temperature: 1.300000
Total energy: -500.001361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.001361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.596153 (E_RNA)
where:
Base-Base interactions energy: -389.875
where: short stacking energy: -146.740
Base-Backbone interact. energy: -1.334
local terms energy: -113.386184
where:
bonds (distance) C4'-P energy: -13.631
bonds (distance) P-C4' energy: -22.137
flat angles C4'-P-C4' energy: -24.078
flat angles P-C4'-P energy: -19.912
tors. eta vs tors. theta energy: -33.628
Dist. restrs. and SS energy: 4.595 (S_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: -535.212540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.212540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.158711 (E_RNA)
where:
Base-Base interactions energy: -401.328
where: short stacking energy: -147.698
Base-Backbone interact. energy: 0.235
local terms energy: -137.065055
where:
bonds (distance) C4'-P energy: -20.222
bonds (distance) P-C4' energy: -25.917
flat angles C4'-P-C4' energy: -31.609
flat angles P-C4'-P energy: -22.652
tors. eta vs tors. theta energy: -36.665
Dist. restrs. and SS energy: 2.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -637.384698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.384698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.507408 (E_RNA)
where:
Base-Base interactions energy: -466.760
where: short stacking energy: -178.629
Base-Backbone interact. energy: -0.041
local terms energy: -170.706222
where:
bonds (distance) C4'-P energy: -27.693
bonds (distance) P-C4' energy: -31.342
flat angles C4'-P-C4' energy: -31.782
flat angles P-C4'-P energy: -26.181
tors. eta vs tors. theta energy: -53.708
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -630.707457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.707457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.122189 (E_RNA)
where:
Base-Base interactions energy: -453.834
where: short stacking energy: -177.507
Base-Backbone interact. energy: -0.003
local terms energy: -177.285140
where:
bonds (distance) C4'-P energy: -29.528
bonds (distance) P-C4' energy: -33.592
flat angles C4'-P-C4' energy: -35.954
flat angles P-C4'-P energy: -24.780
tors. eta vs tors. theta energy: -53.431
Dist. restrs. and SS energy: 0.415 (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: 8
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -625.233758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.233758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.542218 (E_RNA)
where:
Base-Base interactions energy: -459.449
where: short stacking energy: -171.308
Base-Backbone interact. energy: -0.021
local terms energy: -166.072167
where:
bonds (distance) C4'-P energy: -27.299
bonds (distance) P-C4' energy: -32.522
flat angles C4'-P-C4' energy: -34.296
flat angles P-C4'-P energy: -19.622
tors. eta vs tors. theta energy: -52.333
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -623.844484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.844484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.141506 (E_RNA)
where:
Base-Base interactions energy: -463.260
where: short stacking energy: -181.443
Base-Backbone interact. energy: -0.001
local terms energy: -160.880262
where:
bonds (distance) C4'-P energy: -21.971
bonds (distance) P-C4' energy: -32.322
flat angles C4'-P-C4' energy: -30.712
flat angles P-C4'-P energy: -25.086
tors. eta vs tors. theta energy: -50.789
Dist. restrs. and SS energy: 0.297 (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: 10
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -579.361786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.361786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.899265 (E_RNA)
where:
Base-Base interactions energy: -432.477
where: short stacking energy: -161.874
Base-Backbone interact. energy: 2.204
local terms energy: -149.626698
where:
bonds (distance) C4'-P energy: -28.807
bonds (distance) P-C4' energy: -27.543
flat angles C4'-P-C4' energy: -29.464
flat angles P-C4'-P energy: -20.087
tors. eta vs tors. theta energy: -43.725
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -572.479059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.479059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.905900 (E_RNA)
where:
Base-Base interactions energy: -427.687
where: short stacking energy: -156.308
Base-Backbone interact. energy: -0.592
local terms energy: -144.836147
where:
bonds (distance) C4'-P energy: -24.091
bonds (distance) P-C4' energy: -21.161
flat angles C4'-P-C4' energy: -28.148
flat angles P-C4'-P energy: -27.035
tors. eta vs tors. theta energy: -44.400
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -553.403231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.403231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.052311 (E_RNA)
where:
Base-Base interactions energy: -415.462
where: short stacking energy: -153.464
Base-Backbone interact. energy: 0.049
local terms energy: -138.639860
where:
bonds (distance) C4'-P energy: -19.047
bonds (distance) P-C4' energy: -29.356
flat angles C4'-P-C4' energy: -28.297
flat angles P-C4'-P energy: -18.077
tors. eta vs tors. theta energy: -43.863
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -554.260070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.260070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.456889 (E_RNA)
where:
Base-Base interactions energy: -416.678
where: short stacking energy: -156.931
Base-Backbone interact. energy: -0.786
local terms energy: -137.992800
where:
bonds (distance) C4'-P energy: -19.442
bonds (distance) P-C4' energy: -25.129
flat angles C4'-P-C4' energy: -32.856
flat angles P-C4'-P energy: -17.102
tors. eta vs tors. theta energy: -43.464
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -512.282094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.282094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.553600 (E_RNA)
where:
Base-Base interactions energy: -374.164
where: short stacking energy: -140.172
Base-Backbone interact. energy: -0.597
local terms energy: -141.793229
where:
bonds (distance) C4'-P energy: -23.712
bonds (distance) P-C4' energy: -26.271
flat angles C4'-P-C4' energy: -26.433
flat angles P-C4'-P energy: -18.836
tors. eta vs tors. theta energy: -46.542
Dist. restrs. and SS energy: 4.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -531.674675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.674675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.433944 (E_RNA)
where:
Base-Base interactions energy: -390.237
where: short stacking energy: -144.940
Base-Backbone interact. energy: -0.619
local terms energy: -141.578654
where:
bonds (distance) C4'-P energy: -29.544
bonds (distance) P-C4' energy: -23.904
flat angles C4'-P-C4' energy: -24.504
flat angles P-C4'-P energy: -22.112
tors. eta vs tors. theta energy: -41.516
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -639.888069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.888069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.231513 (E_RNA)
where:
Base-Base interactions energy: -470.544
where: short stacking energy: -180.638
Base-Backbone interact. energy: -0.049
local terms energy: -169.638203
where:
bonds (distance) C4'-P energy: -25.102
bonds (distance) P-C4' energy: -29.731
flat angles C4'-P-C4' energy: -35.380
flat angles P-C4'-P energy: -25.277
tors. eta vs tors. theta energy: -54.148
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -628.079837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.079837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.245555 (E_RNA)
where:
Base-Base interactions energy: -452.893
where: short stacking energy: -174.793
Base-Backbone interact. energy: -0.002
local terms energy: -175.409748
where:
bonds (distance) C4'-P energy: -35.759
bonds (distance) P-C4' energy: -32.879
flat angles C4'-P-C4' energy: -34.476
flat angles P-C4'-P energy: -22.646
tors. eta vs tors. theta energy: -49.649
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -626.064194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.064194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.270258 (E_RNA)
where:
Base-Base interactions energy: -456.173
where: short stacking energy: -171.558
Base-Backbone interact. energy: -0.041
local terms energy: -170.055491
where:
bonds (distance) C4'-P energy: -31.151
bonds (distance) P-C4' energy: -28.487
flat angles C4'-P-C4' energy: -32.742
flat angles P-C4'-P energy: -23.376
tors. eta vs tors. theta energy: -54.300
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -617.524799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.524799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.646918 (E_RNA)
where:
Base-Base interactions energy: -450.116
where: short stacking energy: -169.285
Base-Backbone interact. energy: -0.012
local terms energy: -167.518842
where:
bonds (distance) C4'-P energy: -28.855
bonds (distance) P-C4' energy: -25.080
flat angles C4'-P-C4' energy: -35.457
flat angles P-C4'-P energy: -25.845
tors. eta vs tors. theta energy: -52.281
Dist. restrs. and SS energy: 0.122 (S_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: 262
Temperature: 1.100000
Total energy: -575.633008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.633008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.238463 (E_RNA)
where:
Base-Base interactions energy: -424.624
where: short stacking energy: -157.613
Base-Backbone interact. energy: -0.471
local terms energy: -151.144095
where:
bonds (distance) C4'-P energy: -24.227
bonds (distance) P-C4' energy: -26.953
flat angles C4'-P-C4' energy: -32.475
flat angles P-C4'-P energy: -22.723
tors. eta vs tors. theta energy: -44.766
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -565.976966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.976966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.885746 (E_RNA)
where:
Base-Base interactions energy: -420.758
where: short stacking energy: -157.591
Base-Backbone interact. energy: -0.588
local terms energy: -145.540129
where:
bonds (distance) C4'-P energy: -23.645
bonds (distance) P-C4' energy: -25.175
flat angles C4'-P-C4' energy: -32.205
flat angles P-C4'-P energy: -24.582
tors. eta vs tors. theta energy: -39.933
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -563.327420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.327420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.541100 (E_RNA)
where:
Base-Base interactions energy: -411.003
where: short stacking energy: -147.535
Base-Backbone interact. energy: -0.716
local terms energy: -152.821439
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -27.613
flat angles C4'-P-C4' energy: -30.710
flat angles P-C4'-P energy: -24.601
tors. eta vs tors. theta energy: -43.619
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -570.365496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.365496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.847761 (E_RNA)
where:
Base-Base interactions energy: -419.412
where: short stacking energy: -157.675
Base-Backbone interact. energy: 1.656
local terms energy: -153.091884
where:
bonds (distance) C4'-P energy: -27.569
bonds (distance) P-C4' energy: -24.780
flat angles C4'-P-C4' energy: -32.289
flat angles P-C4'-P energy: -24.812
tors. eta vs tors. theta energy: -43.641
Dist. restrs. and SS energy: 0.482 (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: 262
Temperature: 1.300000
Total energy: -531.071263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.071263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.559643 (E_RNA)
where:
Base-Base interactions energy: -399.442
where: short stacking energy: -149.394
Base-Backbone interact. energy: 0.572
local terms energy: -134.689763
where:
bonds (distance) C4'-P energy: -20.808
bonds (distance) P-C4' energy: -27.698
flat angles C4'-P-C4' energy: -24.909
flat angles P-C4'-P energy: -21.107
tors. eta vs tors. theta energy: -40.167
Dist. restrs. and SS energy: 2.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -508.209587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.209587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.119583 (E_RNA)
where:
Base-Base interactions energy: -371.218
where: short stacking energy: -141.085
Base-Backbone interact. energy: -0.031
local terms energy: -140.870560
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -21.603
flat angles C4'-P-C4' energy: -26.765
flat angles P-C4'-P energy: -25.283
tors. eta vs tors. theta energy: -40.698
Dist. restrs. and SS energy: 3.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -648.702452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.702452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.722766 (E_RNA)
where:
Base-Base interactions energy: -467.014
where: short stacking energy: -177.937
Base-Backbone interact. energy: -0.005
local terms energy: -181.703252
where:
bonds (distance) C4'-P energy: -34.157
bonds (distance) P-C4' energy: -29.287
flat angles C4'-P-C4' energy: -36.115
flat angles P-C4'-P energy: -27.493
tors. eta vs tors. theta energy: -54.650
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -639.651891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.651891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.939232 (E_RNA)
where:
Base-Base interactions energy: -463.498
where: short stacking energy: -177.336
Base-Backbone interact. energy: -0.009
local terms energy: -176.438654
where:
bonds (distance) C4'-P energy: -33.187
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -35.018
flat angles P-C4'-P energy: -26.320
tors. eta vs tors. theta energy: -52.550
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -632.421309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.421309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.718975 (E_RNA)
where:
Base-Base interactions energy: -459.534
where: short stacking energy: -177.184
Base-Backbone interact. energy: -0.001
local terms energy: -173.184684
where:
bonds (distance) C4'-P energy: -32.651
bonds (distance) P-C4' energy: -29.177
flat angles C4'-P-C4' energy: -34.592
flat angles P-C4'-P energy: -25.157
tors. eta vs tors. theta energy: -51.608
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -621.728536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.728536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.061857 (E_RNA)
where:
Base-Base interactions energy: -461.282
where: short stacking energy: -175.731
Base-Backbone interact. energy: -0.005
local terms energy: -160.774979
where:
bonds (distance) C4'-P energy: -16.925
bonds (distance) P-C4' energy: -30.326
flat angles C4'-P-C4' energy: -32.582
flat angles P-C4'-P energy: -29.664
tors. eta vs tors. theta energy: -51.278
Dist. restrs. and SS energy: 0.333 (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: 263
Temperature: 1.100000
Total energy: -581.181327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.181327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.809817 (E_RNA)
where:
Base-Base interactions energy: -424.757
where: short stacking energy: -158.246
Base-Backbone interact. energy: -0.187
local terms energy: -156.865315
where:
bonds (distance) C4'-P energy: -28.347
bonds (distance) P-C4' energy: -30.808
flat angles C4'-P-C4' energy: -31.480
flat angles P-C4'-P energy: -24.857
tors. eta vs tors. theta energy: -41.374
Dist. restrs. and SS energy: 0.628 (S_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: 263
Temperature: 1.150000
Total energy: -569.954356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.954356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.892431 (E_RNA)
where:
Base-Base interactions energy: -420.567
where: short stacking energy: -154.244
Base-Backbone interact. energy: -0.806
local terms energy: -149.519828
where:
bonds (distance) C4'-P energy: -25.204
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -29.859
flat angles P-C4'-P energy: -21.472
tors. eta vs tors. theta energy: -46.108
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -558.528696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.528696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.949968 (E_RNA)
where:
Base-Base interactions energy: -414.032
where: short stacking energy: -160.581
Base-Backbone interact. energy: -1.685
local terms energy: -144.233119
where:
bonds (distance) C4'-P energy: -23.784
bonds (distance) P-C4' energy: -24.300
flat angles C4'-P-C4' energy: -32.883
flat angles P-C4'-P energy: -17.708
tors. eta vs tors. theta energy: -45.558
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -556.865081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.865081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.979790 (E_RNA)
where:
Base-Base interactions energy: -409.657
where: short stacking energy: -152.025
Base-Backbone interact. energy: 1.123
local terms energy: -149.445735
where:
bonds (distance) C4'-P energy: -27.751
bonds (distance) P-C4' energy: -30.512
flat angles C4'-P-C4' energy: -27.233
flat angles P-C4'-P energy: -19.444
tors. eta vs tors. theta energy: -44.506
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -549.078249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.078249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.661174 (E_RNA)
where:
Base-Base interactions energy: -410.407
where: short stacking energy: -151.852
Base-Backbone interact. energy: 0.664
local terms energy: -139.918383
where:
bonds (distance) C4'-P energy: -22.097
bonds (distance) P-C4' energy: -24.240
flat angles C4'-P-C4' energy: -30.686
flat angles P-C4'-P energy: -21.898
tors. eta vs tors. theta energy: -40.996
Dist. restrs. and SS energy: 0.583 (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: 1
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -517.749574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.749574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.461450 (E_RNA)
where:
Base-Base interactions energy: -385.410
where: short stacking energy: -142.812
Base-Backbone interact. energy: 0.883
local terms energy: -133.934608
where:
bonds (distance) C4'-P energy: -17.495
bonds (distance) P-C4' energy: -25.517
flat angles C4'-P-C4' energy: -32.499
flat angles P-C4'-P energy: -20.381
tors. eta vs tors. theta energy: -38.043
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -637.458003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.458003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.820357 (E_RNA)
where:
Base-Base interactions energy: -462.776
where: short stacking energy: -177.112
Base-Backbone interact. energy: -0.002
local terms energy: -175.042351
where:
bonds (distance) C4'-P energy: -31.131
bonds (distance) P-C4' energy: -30.307
flat angles C4'-P-C4' energy: -35.507
flat angles P-C4'-P energy: -25.520
tors. eta vs tors. theta energy: -52.577
Dist. restrs. and SS energy: 0.362 (S_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: 264
Temperature: 0.950000
Total energy: -642.677690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.677690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.118842 (E_RNA)
where:
Base-Base interactions energy: -464.376
where: short stacking energy: -178.634
Base-Backbone interact. energy: -0.001
local terms energy: -178.742239
where:
bonds (distance) C4'-P energy: -29.074
bonds (distance) P-C4' energy: -30.020
flat angles C4'-P-C4' energy: -36.602
flat angles P-C4'-P energy: -28.064
tors. eta vs tors. theta energy: -54.982
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -619.017625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.017625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.167448 (E_RNA)
where:
Base-Base interactions energy: -453.885
where: short stacking energy: -170.900
Base-Backbone interact. energy: -0.012
local terms energy: -165.271133
where:
bonds (distance) C4'-P energy: -25.609
bonds (distance) P-C4' energy: -29.526
flat angles C4'-P-C4' energy: -33.694
flat angles P-C4'-P energy: -23.032
tors. eta vs tors. theta energy: -53.410
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -621.312241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.312241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.534669 (E_RNA)
where:
Base-Base interactions energy: -453.634
where: short stacking energy: -177.559
Base-Backbone interact. energy: -0.000
local terms energy: -170.013432
where:
bonds (distance) C4'-P energy: -26.915
bonds (distance) P-C4' energy: -35.086
flat angles C4'-P-C4' energy: -29.848
flat angles P-C4'-P energy: -26.764
tors. eta vs tors. theta energy: -51.400
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -581.125572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.125572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.640285 (E_RNA)
where:
Base-Base interactions energy: -431.521
where: short stacking energy: -158.209
Base-Backbone interact. energy: -0.606
local terms energy: -149.514151
where:
bonds (distance) C4'-P energy: -25.094
bonds (distance) P-C4' energy: -23.034
flat angles C4'-P-C4' energy: -33.401
flat angles P-C4'-P energy: -23.118
tors. eta vs tors. theta energy: -44.867
Dist. restrs. and SS energy: 0.515 (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: 264
Temperature: 1.150000
Total energy: -568.176309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.176309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.327257 (E_RNA)
where:
Base-Base interactions energy: -425.903
where: short stacking energy: -156.077
Base-Backbone interact. energy: -0.419
local terms energy: -142.005386
where:
bonds (distance) C4'-P energy: -22.888
bonds (distance) P-C4' energy: -25.766
flat angles C4'-P-C4' energy: -31.990
flat angles P-C4'-P energy: -21.404
tors. eta vs tors. theta energy: -39.956
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -559.633537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.633537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.377260 (E_RNA)
where:
Base-Base interactions energy: -417.331
where: short stacking energy: -157.870
Base-Backbone interact. energy: -0.285
local terms energy: -142.761181
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -28.478
flat angles C4'-P-C4' energy: -29.706
flat angles P-C4'-P energy: -16.171
tors. eta vs tors. theta energy: -42.907
Dist. restrs. and SS energy: 0.744 (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: 6
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -568.914207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.914207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.997650 (E_RNA)
where:
Base-Base interactions energy: -420.356
where: short stacking energy: -160.905
Base-Backbone interact. energy: 0.516
local terms energy: -150.157144
where:
bonds (distance) C4'-P energy: -27.205
bonds (distance) P-C4' energy: -24.516
flat angles C4'-P-C4' energy: -32.699
flat angles P-C4'-P energy: -23.215
tors. eta vs tors. theta energy: -42.522
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -553.330656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.330656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.936556 (E_RNA)
where:
Base-Base interactions energy: -424.603
where: short stacking energy: -159.735
Base-Backbone interact. energy: 0.869
local terms energy: -130.203171
where:
bonds (distance) C4'-P energy: -19.108
bonds (distance) P-C4' energy: -20.517
flat angles C4'-P-C4' energy: -33.828
flat angles P-C4'-P energy: -14.668
tors. eta vs tors. theta energy: -42.081
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -525.867554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.867554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.170730 (E_RNA)
where:
Base-Base interactions energy: -384.603
where: short stacking energy: -143.078
Base-Backbone interact. energy: -0.004
local terms energy: -144.564057
where:
bonds (distance) C4'-P energy: -27.466
bonds (distance) P-C4' energy: -24.784
flat angles C4'-P-C4' energy: -28.887
flat angles P-C4'-P energy: -22.140
tors. eta vs tors. theta energy: -41.287
Dist. restrs. and SS energy: 3.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -640.878352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.878352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.052224 (E_RNA)
where:
Base-Base interactions energy: -465.986
where: short stacking energy: -177.324
Base-Backbone interact. energy: -0.002
local terms energy: -175.063499
where:
bonds (distance) C4'-P energy: -29.084
bonds (distance) P-C4' energy: -34.163
flat angles C4'-P-C4' energy: -33.938
flat angles P-C4'-P energy: -24.925
tors. eta vs tors. theta energy: -52.954
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -634.042049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.042049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.357066 (E_RNA)
where:
Base-Base interactions energy: -463.248
where: short stacking energy: -173.435
Base-Backbone interact. energy: -0.000
local terms energy: -171.109207
where:
bonds (distance) C4'-P energy: -25.621
bonds (distance) P-C4' energy: -30.976
flat angles C4'-P-C4' energy: -34.661
flat angles P-C4'-P energy: -26.452
tors. eta vs tors. theta energy: -53.400
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -620.213881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.213881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.363006 (E_RNA)
where:
Base-Base interactions energy: -460.665
where: short stacking energy: -177.587
Base-Backbone interact. energy: -0.002
local terms energy: -159.695639
where:
bonds (distance) C4'-P energy: -22.822
bonds (distance) P-C4' energy: -32.781
flat angles C4'-P-C4' energy: -34.199
flat angles P-C4'-P energy: -17.945
tors. eta vs tors. theta energy: -51.948
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -613.465630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.465630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.893294 (E_RNA)
where:
Base-Base interactions energy: -447.982
where: short stacking energy: -169.443
Base-Backbone interact. energy: -0.001
local terms energy: -165.912412
where:
bonds (distance) C4'-P energy: -25.674
bonds (distance) P-C4' energy: -32.339
flat angles C4'-P-C4' energy: -32.701
flat angles P-C4'-P energy: -22.121
tors. eta vs tors. theta energy: -53.078
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -573.023739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.023739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.307097 (E_RNA)
where:
Base-Base interactions energy: -438.624
where: short stacking energy: -156.623
Base-Backbone interact. energy: 2.898
local terms energy: -137.581016
where:
bonds (distance) C4'-P energy: -20.408
bonds (distance) P-C4' energy: -22.573
flat angles C4'-P-C4' energy: -29.122
flat angles P-C4'-P energy: -22.882
tors. eta vs tors. theta energy: -42.596
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -581.933136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.933136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.377066 (E_RNA)
where:
Base-Base interactions energy: -438.055
where: short stacking energy: -167.188
Base-Backbone interact. energy: 0.469
local terms energy: -144.791024
where:
bonds (distance) C4'-P energy: -21.806
bonds (distance) P-C4' energy: -27.292
flat angles C4'-P-C4' energy: -31.391
flat angles P-C4'-P energy: -22.683
tors. eta vs tors. theta energy: -41.620
Dist. restrs. and SS energy: 0.444 (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: 7
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -565.726067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.726067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.321895 (E_RNA)
where:
Base-Base interactions energy: -443.822
where: short stacking energy: -163.203
Base-Backbone interact. energy: 3.780
local terms energy: -126.280345
where:
bonds (distance) C4'-P energy: -22.078
bonds (distance) P-C4' energy: -22.173
flat angles C4'-P-C4' energy: -28.917
flat angles P-C4'-P energy: -12.305
tors. eta vs tors. theta energy: -40.807
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -541.391283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.391283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.110183 (E_RNA)
where:
Base-Base interactions energy: -415.705
where: short stacking energy: -157.920
Base-Backbone interact. energy: 2.653
local terms energy: -129.057897
where:
bonds (distance) C4'-P energy: -4.834
bonds (distance) P-C4' energy: -24.335
flat angles C4'-P-C4' energy: -31.613
flat angles P-C4'-P energy: -24.308
tors. eta vs tors. theta energy: -43.967
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -539.279615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.279615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.311003 (E_RNA)
where:
Base-Base interactions energy: -399.604
where: short stacking energy: -151.616
Base-Backbone interact. energy: -0.899
local terms energy: -140.650298
where:
bonds (distance) C4'-P energy: -25.533
bonds (distance) P-C4' energy: -22.179
flat angles C4'-P-C4' energy: -32.514
flat angles P-C4'-P energy: -21.059
tors. eta vs tors. theta energy: -39.365
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -513.255671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.255671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.380917 (E_RNA)
where:
Base-Base interactions energy: -390.223
where: short stacking energy: -146.252
Base-Backbone interact. energy: -0.271
local terms energy: -123.886502
where:
bonds (distance) C4'-P energy: -20.082
bonds (distance) P-C4' energy: -20.392
flat angles C4'-P-C4' energy: -26.641
flat angles P-C4'-P energy: -17.403
tors. eta vs tors. theta energy: -39.368
Dist. restrs. and SS energy: 1.125 (S_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: 266
Temperature: 0.900000
Total energy: -643.471731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.471731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.562999 (E_RNA)
where:
Base-Base interactions energy: -471.565
where: short stacking energy: -182.893
Base-Backbone interact. energy: -0.001
local terms energy: -171.996666
where:
bonds (distance) C4'-P energy: -30.613
bonds (distance) P-C4' energy: -32.180
flat angles C4'-P-C4' energy: -32.031
flat angles P-C4'-P energy: -24.910
tors. eta vs tors. theta energy: -52.263
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -630.213995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.213995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.518026 (E_RNA)
where:
Base-Base interactions energy: -459.988
where: short stacking energy: -175.300
Base-Backbone interact. energy: -0.004
local terms energy: -170.526078
where:
bonds (distance) C4'-P energy: -30.451
bonds (distance) P-C4' energy: -32.134
flat angles C4'-P-C4' energy: -31.904
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -52.910
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -618.298981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.298981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.641655 (E_RNA)
where:
Base-Base interactions energy: -452.399
where: short stacking energy: -173.252
Base-Backbone interact. energy: -0.007
local terms energy: -166.235727
where:
bonds (distance) C4'-P energy: -23.007
bonds (distance) P-C4' energy: -31.901
flat angles C4'-P-C4' energy: -37.089
flat angles P-C4'-P energy: -21.584
tors. eta vs tors. theta energy: -52.654
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -615.282973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.282973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.444766 (E_RNA)
where:
Base-Base interactions energy: -446.617
where: short stacking energy: -165.236
Base-Backbone interact. energy: -0.000
local terms energy: -168.827901
where:
bonds (distance) C4'-P energy: -29.400
bonds (distance) P-C4' energy: -31.301
flat angles C4'-P-C4' energy: -35.892
flat angles P-C4'-P energy: -21.266
tors. eta vs tors. theta energy: -50.969
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -573.088829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.088829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.370320 (E_RNA)
where:
Base-Base interactions energy: -434.350
where: short stacking energy: -158.696
Base-Backbone interact. energy: 1.473
local terms energy: -140.493443
where:
bonds (distance) C4'-P energy: -20.744
bonds (distance) P-C4' energy: -21.205
flat angles C4'-P-C4' energy: -32.584
flat angles P-C4'-P energy: -25.633
tors. eta vs tors. theta energy: -40.328
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -572.525873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.525873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.190332 (E_RNA)
where:
Base-Base interactions energy: -425.109
where: short stacking energy: -159.175
Base-Backbone interact. energy: 0.672
local terms energy: -148.753326
where:
bonds (distance) C4'-P energy: -29.867
bonds (distance) P-C4' energy: -25.809
flat angles C4'-P-C4' energy: -28.209
flat angles P-C4'-P energy: -22.017
tors. eta vs tors. theta energy: -42.851
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -554.747946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.747946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.535944 (E_RNA)
where:
Base-Base interactions energy: -416.294
where: short stacking energy: -156.189
Base-Backbone interact. energy: 2.220
local terms energy: -141.461453
where:
bonds (distance) C4'-P energy: -29.771
bonds (distance) P-C4' energy: -22.508
flat angles C4'-P-C4' energy: -26.720
flat angles P-C4'-P energy: -16.279
tors. eta vs tors. theta energy: -46.184
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -558.121351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.121351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.513640 (E_RNA)
where:
Base-Base interactions energy: -428.488
where: short stacking energy: -157.711
Base-Backbone interact. energy: 1.103
local terms energy: -131.129009
where:
bonds (distance) C4'-P energy: -17.919
bonds (distance) P-C4' energy: -26.769
flat angles C4'-P-C4' energy: -26.671
flat angles P-C4'-P energy: -21.724
tors. eta vs tors. theta energy: -38.046
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -533.340882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.340882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.853187 (E_RNA)
where:
Base-Base interactions energy: -400.983
where: short stacking energy: -142.968
Base-Backbone interact. energy: -0.162
local terms energy: -132.708672
where:
bonds (distance) C4'-P energy: -14.765
bonds (distance) P-C4' energy: -21.042
flat angles C4'-P-C4' energy: -29.161
flat angles P-C4'-P energy: -27.164
tors. eta vs tors. theta energy: -40.576
Dist. restrs. and SS energy: 0.512 (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: 1
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -517.504173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.504173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.329124 (E_RNA)
where:
Base-Base interactions energy: -392.586
where: short stacking energy: -138.033
Base-Backbone interact. energy: -1.003
local terms energy: -124.740117
where:
bonds (distance) C4'-P energy: -16.131
bonds (distance) P-C4' energy: -22.635
flat angles C4'-P-C4' energy: -26.159
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -38.283
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -638.141654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.141654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.438636 (E_RNA)
where:
Base-Base interactions energy: -459.671
where: short stacking energy: -175.477
Base-Backbone interact. energy: -0.001
local terms energy: -178.766958
where:
bonds (distance) C4'-P energy: -31.211
bonds (distance) P-C4' energy: -31.794
flat angles C4'-P-C4' energy: -34.196
flat angles P-C4'-P energy: -27.917
tors. eta vs tors. theta energy: -53.649
Dist. restrs. and SS energy: 0.297 (S_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: 267
Temperature: 0.950000
Total energy: -634.251788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.251788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.468705 (E_RNA)
where:
Base-Base interactions energy: -471.798
where: short stacking energy: -184.034
Base-Backbone interact. energy: -0.000
local terms energy: -163.982148
where:
bonds (distance) C4'-P energy: -26.677
bonds (distance) P-C4' energy: -28.614
flat angles C4'-P-C4' energy: -33.094
flat angles P-C4'-P energy: -23.144
tors. eta vs tors. theta energy: -52.453
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -622.876708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.876708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.145597 (E_RNA)
where:
Base-Base interactions energy: -465.041
where: short stacking energy: -176.167
Base-Backbone interact. energy: -0.042
local terms energy: -158.062854
where:
bonds (distance) C4'-P energy: -26.246
bonds (distance) P-C4' energy: -24.556
flat angles C4'-P-C4' energy: -32.169
flat angles P-C4'-P energy: -22.705
tors. eta vs tors. theta energy: -52.387
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -618.134423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.134423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.276990 (E_RNA)
where:
Base-Base interactions energy: -460.431
where: short stacking energy: -172.121
Base-Backbone interact. energy: -0.002
local terms energy: -157.844226
where:
bonds (distance) C4'-P energy: -27.771
bonds (distance) P-C4' energy: -23.679
flat angles C4'-P-C4' energy: -34.959
flat angles P-C4'-P energy: -20.031
tors. eta vs tors. theta energy: -51.404
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -560.921988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.921988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.041921 (E_RNA)
where:
Base-Base interactions energy: -418.133
where: short stacking energy: -149.547
Base-Backbone interact. energy: 1.197
local terms energy: -145.106160
where:
bonds (distance) C4'-P energy: -21.419
bonds (distance) P-C4' energy: -29.182
flat angles C4'-P-C4' energy: -34.460
flat angles P-C4'-P energy: -22.144
tors. eta vs tors. theta energy: -37.900
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -572.622921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.622921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.858244 (E_RNA)
where:
Base-Base interactions energy: -432.266
where: short stacking energy: -166.061
Base-Backbone interact. energy: -0.255
local terms energy: -141.337090
where:
bonds (distance) C4'-P energy: -17.815
bonds (distance) P-C4' energy: -25.761
flat angles C4'-P-C4' energy: -32.563
flat angles P-C4'-P energy: -21.952
tors. eta vs tors. theta energy: -43.246
Dist. restrs. and SS energy: 1.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -556.262258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.262258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.510500 (E_RNA)
where:
Base-Base interactions energy: -419.798
where: short stacking energy: -158.408
Base-Backbone interact. energy: -0.939
local terms energy: -136.773295
where:
bonds (distance) C4'-P energy: -19.291
bonds (distance) P-C4' energy: -29.224
flat angles C4'-P-C4' energy: -28.830
flat angles P-C4'-P energy: -16.259
tors. eta vs tors. theta energy: -43.170
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -537.081841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.081841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.151761 (E_RNA)
where:
Base-Base interactions energy: -385.391
where: short stacking energy: -139.784
Base-Backbone interact. energy: -0.105
local terms energy: -152.655573
where:
bonds (distance) C4'-P energy: -27.400
bonds (distance) P-C4' energy: -29.698
flat angles C4'-P-C4' energy: -29.335
flat angles P-C4'-P energy: -22.345
tors. eta vs tors. theta energy: -43.877
Dist. restrs. and SS energy: 1.070 (S_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: 267
Temperature: 1.300000
Total energy: -545.537769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.537769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.056555 (E_RNA)
where:
Base-Base interactions energy: -403.675
where: short stacking energy: -146.729
Base-Backbone interact. energy: 0.386
local terms energy: -142.767777
where:
bonds (distance) C4'-P energy: -26.664
bonds (distance) P-C4' energy: -28.369
flat angles C4'-P-C4' energy: -30.965
flat angles P-C4'-P energy: -17.066
tors. eta vs tors. theta energy: -39.704
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -519.806900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.806900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.671291 (E_RNA)
where:
Base-Base interactions energy: -384.765
where: short stacking energy: -144.528
Base-Backbone interact. energy: -1.481
local terms energy: -137.426039
where:
bonds (distance) C4'-P energy: -26.647
bonds (distance) P-C4' energy: -22.976
flat angles C4'-P-C4' energy: -31.970
flat angles P-C4'-P energy: -15.361
tors. eta vs tors. theta energy: -40.473
Dist. restrs. and SS energy: 3.864 (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: 8
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -641.271728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.271728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.314814 (E_RNA)
where:
Base-Base interactions energy: -467.594
where: short stacking energy: -178.583
Base-Backbone interact. energy: -0.004
local terms energy: -173.716066
where:
bonds (distance) C4'-P energy: -34.243
bonds (distance) P-C4' energy: -27.325
flat angles C4'-P-C4' energy: -36.048
flat angles P-C4'-P energy: -24.443
tors. eta vs tors. theta energy: -51.657
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -634.745513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.745513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.857311 (E_RNA)
where:
Base-Base interactions energy: -470.985
where: short stacking energy: -184.523
Base-Backbone interact. energy: -0.003
local terms energy: -163.869009
where:
bonds (distance) C4'-P energy: -26.197
bonds (distance) P-C4' energy: -23.678
flat angles C4'-P-C4' energy: -32.217
flat angles P-C4'-P energy: -28.418
tors. eta vs tors. theta energy: -53.359
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -624.281715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.281715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.403582 (E_RNA)
where:
Base-Base interactions energy: -461.803
where: short stacking energy: -171.909
Base-Backbone interact. energy: -0.206
local terms energy: -162.395068
where:
bonds (distance) C4'-P energy: -23.304
bonds (distance) P-C4' energy: -28.800
flat angles C4'-P-C4' energy: -34.570
flat angles P-C4'-P energy: -25.620
tors. eta vs tors. theta energy: -50.101
Dist. restrs. and SS energy: 0.122 (S_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: 268
Temperature: 1.050000
Total energy: -620.558659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.558659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.786416 (E_RNA)
where:
Base-Base interactions energy: -452.215
where: short stacking energy: -170.046
Base-Backbone interact. energy: -0.026
local terms energy: -169.098117
where:
bonds (distance) C4'-P energy: -28.493
bonds (distance) P-C4' energy: -32.942
flat angles C4'-P-C4' energy: -35.773
flat angles P-C4'-P energy: -19.856
tors. eta vs tors. theta energy: -52.035
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -555.420922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.420922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.847543 (E_RNA)
where:
Base-Base interactions energy: -413.590
where: short stacking energy: -149.949
Base-Backbone interact. energy: -0.359
local terms energy: -144.897992
where:
bonds (distance) C4'-P energy: -28.081
bonds (distance) P-C4' energy: -18.667
flat angles C4'-P-C4' energy: -31.077
flat angles P-C4'-P energy: -24.788
tors. eta vs tors. theta energy: -42.285
Dist. restrs. and SS energy: 3.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -562.116625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.116625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.020858 (E_RNA)
where:
Base-Base interactions energy: -423.737
where: short stacking energy: -156.888
Base-Backbone interact. energy: 0.067
local terms energy: -139.349987
where:
bonds (distance) C4'-P energy: -21.175
bonds (distance) P-C4' energy: -26.636
flat angles C4'-P-C4' energy: -31.072
flat angles P-C4'-P energy: -21.550
tors. eta vs tors. theta energy: -38.917
Dist. restrs. and SS energy: 0.904 (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: 3
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -563.746425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.746425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.040464 (E_RNA)
where:
Base-Base interactions energy: -420.724
where: short stacking energy: -156.879
Base-Backbone interact. energy: -0.974
local terms energy: -144.512615
where:
bonds (distance) C4'-P energy: -17.369
bonds (distance) P-C4' energy: -26.368
flat angles C4'-P-C4' energy: -30.527
flat angles P-C4'-P energy: -26.458
tors. eta vs tors. theta energy: -43.791
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.170 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -539.144818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.144818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.834380 (E_RNA)
where:
Base-Base interactions energy: -396.430
where: short stacking energy: -139.933
Base-Backbone interact. energy: -0.927
local terms energy: -144.477807
where:
bonds (distance) C4'-P energy: -25.457
bonds (distance) P-C4' energy: -27.624
flat angles C4'-P-C4' energy: -31.725
flat angles P-C4'-P energy: -19.211
tors. eta vs tors. theta energy: -40.461
Dist. restrs. and SS energy: 2.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -532.155607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.155607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.719353 (E_RNA)
where:
Base-Base interactions energy: -403.916
where: short stacking energy: -153.488
Base-Backbone interact. energy: -0.011
local terms energy: -128.791456
where:
bonds (distance) C4'-P energy: -13.842
bonds (distance) P-C4' energy: -26.165
flat angles C4'-P-C4' energy: -26.757
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -42.279
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -519.844461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.844461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.600007 (E_RNA)
where:
Base-Base interactions energy: -398.122
where: short stacking energy: -150.596
Base-Backbone interact. energy: 0.202
local terms energy: -123.679181
where:
bonds (distance) C4'-P energy: -18.614
bonds (distance) P-C4' energy: -21.335
flat angles C4'-P-C4' energy: -26.480
flat angles P-C4'-P energy: -20.902
tors. eta vs tors. theta energy: -36.347
Dist. restrs. and SS energy: 1.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -646.425432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.425432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.622425 (E_RNA)
where:
Base-Base interactions energy: -472.150
where: short stacking energy: -178.776
Base-Backbone interact. energy: -0.238
local terms energy: -174.234090
where:
bonds (distance) C4'-P energy: -27.212
bonds (distance) P-C4' energy: -30.308
flat angles C4'-P-C4' energy: -37.339
flat angles P-C4'-P energy: -26.278
tors. eta vs tors. theta energy: -53.097
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -630.345425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.345425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.509166 (E_RNA)
where:
Base-Base interactions energy: -462.024
where: short stacking energy: -174.798
Base-Backbone interact. energy: -0.000
local terms energy: -169.331062
where:
bonds (distance) C4'-P energy: -27.464
bonds (distance) P-C4' energy: -33.343
flat angles C4'-P-C4' energy: -33.822
flat angles P-C4'-P energy: -23.349
tors. eta vs tors. theta energy: -51.353
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -627.827512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.827512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.303373 (E_RNA)
where:
Base-Base interactions energy: -457.954
where: short stacking energy: -179.331
Base-Backbone interact. energy: -0.003
local terms energy: -170.346793
where:
bonds (distance) C4'-P energy: -25.558
bonds (distance) P-C4' energy: -29.665
flat angles C4'-P-C4' energy: -34.699
flat angles P-C4'-P energy: -27.996
tors. eta vs tors. theta energy: -52.428
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -614.489356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.489356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.745514 (E_RNA)
where:
Base-Base interactions energy: -446.318
where: short stacking energy: -168.784
Base-Backbone interact. energy: 1.912
local terms energy: -170.339952
where:
bonds (distance) C4'-P energy: -31.005
bonds (distance) P-C4' energy: -33.938
flat angles C4'-P-C4' energy: -32.253
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -50.183
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -571.874611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.874611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.449246 (E_RNA)
where:
Base-Base interactions energy: -434.759
where: short stacking energy: -163.923
Base-Backbone interact. energy: -1.866
local terms energy: -135.824286
where:
bonds (distance) C4'-P energy: -21.761
bonds (distance) P-C4' energy: -19.752
flat angles C4'-P-C4' energy: -31.012
flat angles P-C4'-P energy: -20.337
tors. eta vs tors. theta energy: -42.962
Dist. restrs. and SS energy: 0.575 (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: 3
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -579.020542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.020542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.249459 (E_RNA)
where:
Base-Base interactions energy: -425.859
where: short stacking energy: -156.821
Base-Backbone interact. energy: 0.219
local terms energy: -154.017186
where:
bonds (distance) C4'-P energy: -25.606
bonds (distance) P-C4' energy: -29.307
flat angles C4'-P-C4' energy: -29.929
flat angles P-C4'-P energy: -25.135
tors. eta vs tors. theta energy: -44.040
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -575.062663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.062663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.381703 (E_RNA)
where:
Base-Base interactions energy: -440.820
where: short stacking energy: -167.626
Base-Backbone interact. energy: 2.657
local terms energy: -137.219043
where:
bonds (distance) C4'-P energy: -21.194
bonds (distance) P-C4' energy: -21.758
flat angles C4'-P-C4' energy: -31.003
flat angles P-C4'-P energy: -21.110
tors. eta vs tors. theta energy: -42.154
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -548.151503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.151503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.874659 (E_RNA)
where:
Base-Base interactions energy: -411.985
where: short stacking energy: -150.791
Base-Backbone interact. energy: 1.999
local terms energy: -138.888592
where:
bonds (distance) C4'-P energy: -21.137
bonds (distance) P-C4' energy: -32.753
flat angles C4'-P-C4' energy: -30.249
flat angles P-C4'-P energy: -19.410
tors. eta vs tors. theta energy: -35.340
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -531.092510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.092510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.889554 (E_RNA)
where:
Base-Base interactions energy: -391.413
where: short stacking energy: -141.911
Base-Backbone interact. energy: 1.868
local terms energy: -143.345005
where:
bonds (distance) C4'-P energy: -26.360
bonds (distance) P-C4' energy: -32.753
flat angles C4'-P-C4' energy: -22.699
flat angles P-C4'-P energy: -24.225
tors. eta vs tors. theta energy: -37.309
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -545.572834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.572834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.579722 (E_RNA)
where:
Base-Base interactions energy: -400.336
where: short stacking energy: -139.967
Base-Backbone interact. energy: -0.955
local terms energy: -145.288243
where:
bonds (distance) C4'-P energy: -23.968
bonds (distance) P-C4' energy: -25.379
flat angles C4'-P-C4' energy: -32.095
flat angles P-C4'-P energy: -23.640
tors. eta vs tors. theta energy: -40.207
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -633.126879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.126879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.384140 (E_RNA)
where:
Base-Base interactions energy: -450.978
where: short stacking energy: -173.591
Base-Backbone interact. energy: -0.003
local terms energy: -183.034482
where:
bonds (distance) C4'-P energy: -32.532
bonds (distance) P-C4' energy: -34.239
flat angles C4'-P-C4' energy: -36.733
flat angles P-C4'-P energy: -24.672
tors. eta vs tors. theta energy: -54.858
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -637.187145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.187145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.620421 (E_RNA)
where:
Base-Base interactions energy: -466.756
where: short stacking energy: -181.974
Base-Backbone interact. energy: -0.001
local terms energy: -171.183037
where:
bonds (distance) C4'-P energy: -28.877
bonds (distance) P-C4' energy: -30.357
flat angles C4'-P-C4' energy: -32.766
flat angles P-C4'-P energy: -26.014
tors. eta vs tors. theta energy: -53.170
Dist. restrs. and SS energy: 0.433 (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: 4
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -630.052286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.052286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.239027 (E_RNA)
where:
Base-Base interactions energy: -459.770
where: short stacking energy: -174.793
Base-Backbone interact. energy: -0.001
local terms energy: -170.468243
where:
bonds (distance) C4'-P energy: -23.169
bonds (distance) P-C4' energy: -32.781
flat angles C4'-P-C4' energy: -36.004
flat angles P-C4'-P energy: -25.445
tors. eta vs tors. theta energy: -53.069
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -626.126040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.126040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.624349 (E_RNA)
where:
Base-Base interactions energy: -453.445
where: short stacking energy: -174.485
Base-Backbone interact. energy: -0.213
local terms energy: -172.966573
where:
bonds (distance) C4'-P energy: -27.591
bonds (distance) P-C4' energy: -32.290
flat angles C4'-P-C4' energy: -32.365
flat angles P-C4'-P energy: -27.163
tors. eta vs tors. theta energy: -53.557
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -583.519574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.519574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.518495 (E_RNA)
where:
Base-Base interactions energy: -433.544
where: short stacking energy: -165.022
Base-Backbone interact. energy: 1.512
local terms energy: -152.486815
where:
bonds (distance) C4'-P energy: -28.997
bonds (distance) P-C4' energy: -26.660
flat angles C4'-P-C4' energy: -34.504
flat angles P-C4'-P energy: -19.355
tors. eta vs tors. theta energy: -42.971
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -563.318705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.318705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.447114 (E_RNA)
where:
Base-Base interactions energy: -420.345
where: short stacking energy: -151.819
Base-Backbone interact. energy: 0.419
local terms energy: -144.521214
where:
bonds (distance) C4'-P energy: -23.694
bonds (distance) P-C4' energy: -27.918
flat angles C4'-P-C4' energy: -30.695
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: -41.946
Dist. restrs. and SS energy: 1.128 (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: 9
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -579.640822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.640822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.921134 (E_RNA)
where:
Base-Base interactions energy: -437.075
where: short stacking energy: -159.680
Base-Backbone interact. energy: 2.279
local terms energy: -145.125294
where:
bonds (distance) C4'-P energy: -22.348
bonds (distance) P-C4' energy: -22.901
flat angles C4'-P-C4' energy: -33.849
flat angles P-C4'-P energy: -22.818
tors. eta vs tors. theta energy: -43.210
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -561.582644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.582644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.763188 (E_RNA)
where:
Base-Base interactions energy: -426.096
where: short stacking energy: -151.353
Base-Backbone interact. energy: 1.400
local terms energy: -137.066577
where:
bonds (distance) C4'-P energy: -23.234
bonds (distance) P-C4' energy: -21.929
flat angles C4'-P-C4' energy: -31.973
flat angles P-C4'-P energy: -17.513
tors. eta vs tors. theta energy: -42.417
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -537.141498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.141498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.308688 (E_RNA)
where:
Base-Base interactions energy: -393.304
where: short stacking energy: -138.404
Base-Backbone interact. energy: -0.263
local terms energy: -147.741710
where:
bonds (distance) C4'-P energy: -27.693
bonds (distance) P-C4' energy: -26.424
flat angles C4'-P-C4' energy: -30.087
flat angles P-C4'-P energy: -20.129
tors. eta vs tors. theta energy: -43.410
Dist. restrs. and SS energy: 4.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -518.458431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.458431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.095570 (E_RNA)
where:
Base-Base interactions energy: -390.223
where: short stacking energy: -137.842
Base-Backbone interact. energy: 3.793
local terms energy: -138.665929
where:
bonds (distance) C4'-P energy: -28.125
bonds (distance) P-C4' energy: -24.879
flat angles C4'-P-C4' energy: -27.041
flat angles P-C4'-P energy: -17.288
tors. eta vs tors. theta energy: -41.334
Dist. restrs. and SS energy: 6.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -633.046786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.046786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.057312 (E_RNA)
where:
Base-Base interactions energy: -464.065
where: short stacking energy: -175.802
Base-Backbone interact. energy: -0.000
local terms energy: -168.992341
where:
bonds (distance) C4'-P energy: -27.772
bonds (distance) P-C4' energy: -31.366
flat angles C4'-P-C4' energy: -32.353
flat angles P-C4'-P energy: -25.567
tors. eta vs tors. theta energy: -51.934
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -630.027935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.027935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.210692 (E_RNA)
where:
Base-Base interactions energy: -468.593
where: short stacking energy: -180.689
Base-Backbone interact. energy: -0.018
local terms energy: -161.934439
where:
bonds (distance) C4'-P energy: -24.711
bonds (distance) P-C4' energy: -22.456
flat angles C4'-P-C4' energy: -33.735
flat angles P-C4'-P energy: -25.444
tors. eta vs tors. theta energy: -55.588
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -630.584126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.584126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.700783 (E_RNA)
where:
Base-Base interactions energy: -455.376
where: short stacking energy: -176.410
Base-Backbone interact. energy: -0.007
local terms energy: -175.317837
where:
bonds (distance) C4'-P energy: -31.285
bonds (distance) P-C4' energy: -33.330
flat angles C4'-P-C4' energy: -34.150
flat angles P-C4'-P energy: -22.746
tors. eta vs tors. theta energy: -53.807
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -614.788766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.788766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.900330 (E_RNA)
where:
Base-Base interactions energy: -441.516
where: short stacking energy: -168.389
Base-Backbone interact. energy: 0.105
local terms energy: -173.488749
where:
bonds (distance) C4'-P energy: -30.629
bonds (distance) P-C4' energy: -32.651
flat angles C4'-P-C4' energy: -34.851
flat angles P-C4'-P energy: -24.129
tors. eta vs tors. theta energy: -51.228
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -578.093488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.093488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.534958 (E_RNA)
where:
Base-Base interactions energy: -429.226
where: short stacking energy: -158.368
Base-Backbone interact. energy: 0.306
local terms energy: -150.174661
where:
bonds (distance) C4'-P energy: -28.654
bonds (distance) P-C4' energy: -22.673
flat angles C4'-P-C4' energy: -36.109
flat angles P-C4'-P energy: -18.946
tors. eta vs tors. theta energy: -43.793
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -584.399638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.399638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.871213 (E_RNA)
where:
Base-Base interactions energy: -434.928
where: short stacking energy: -161.766
Base-Backbone interact. energy: 2.439
local terms energy: -152.382401
where:
bonds (distance) C4'-P energy: -25.933
bonds (distance) P-C4' energy: -30.733
flat angles C4'-P-C4' energy: -31.189
flat angles P-C4'-P energy: -23.050
tors. eta vs tors. theta energy: -41.476
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -548.088000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.088000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.707753 (E_RNA)
where:
Base-Base interactions energy: -403.116
where: short stacking energy: -151.529
Base-Backbone interact. energy: -1.069
local terms energy: -146.522161
where:
bonds (distance) C4'-P energy: -23.983
bonds (distance) P-C4' energy: -26.392
flat angles C4'-P-C4' energy: -31.229
flat angles P-C4'-P energy: -22.644
tors. eta vs tors. theta energy: -42.273
Dist. restrs. and SS energy: 2.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -542.898600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.898600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.824690 (E_RNA)
where:
Base-Base interactions energy: -408.596
where: short stacking energy: -151.300
Base-Backbone interact. energy: -0.025
local terms energy: -135.203395
where:
bonds (distance) C4'-P energy: -25.322
bonds (distance) P-C4' energy: -23.030
flat angles C4'-P-C4' energy: -27.185
flat angles P-C4'-P energy: -23.249
tors. eta vs tors. theta energy: -36.417
Dist. restrs. and SS energy: 0.926 (S_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: 271
Temperature: 1.300000
Total energy: -526.369515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.369515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.654895 (E_RNA)
where:
Base-Base interactions energy: -397.992
where: short stacking energy: -136.372
Base-Backbone interact. energy: 0.691
local terms energy: -129.353920
where:
bonds (distance) C4'-P energy: -14.037
bonds (distance) P-C4' energy: -26.061
flat angles C4'-P-C4' energy: -27.849
flat angles P-C4'-P energy: -21.528
tors. eta vs tors. theta energy: -39.879
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -517.250814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.250814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.384208 (E_RNA)
where:
Base-Base interactions energy: -383.356
where: short stacking energy: -142.160
Base-Backbone interact. energy: 1.119
local terms energy: -139.710549
where:
bonds (distance) C4'-P energy: -21.921
bonds (distance) P-C4' energy: -23.214
flat angles C4'-P-C4' energy: -29.615
flat angles P-C4'-P energy: -22.917
tors. eta vs tors. theta energy: -42.043
Dist. restrs. and SS energy: 4.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -636.871693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.871693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.138556 (E_RNA)
where:
Base-Base interactions energy: -469.388
where: short stacking energy: -179.741
Base-Backbone interact. energy: -0.001
local terms energy: -167.749788
where:
bonds (distance) C4'-P energy: -28.407
bonds (distance) P-C4' energy: -30.044
flat angles C4'-P-C4' energy: -33.745
flat angles P-C4'-P energy: -24.578
tors. eta vs tors. theta energy: -50.976
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -623.117557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.117557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.238888 (E_RNA)
where:
Base-Base interactions energy: -455.746
where: short stacking energy: -176.841
Base-Backbone interact. energy: -0.126
local terms energy: -167.366668
where:
bonds (distance) C4'-P energy: -25.430
bonds (distance) P-C4' energy: -29.845
flat angles C4'-P-C4' energy: -36.245
flat angles P-C4'-P energy: -21.200
tors. eta vs tors. theta energy: -54.646
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -626.120050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.120050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.550336 (E_RNA)
where:
Base-Base interactions energy: -460.958
where: short stacking energy: -184.211
Base-Backbone interact. energy: -0.001
local terms energy: -165.591640
where:
bonds (distance) C4'-P energy: -22.582
bonds (distance) P-C4' energy: -29.770
flat angles C4'-P-C4' energy: -34.908
flat angles P-C4'-P energy: -26.523
tors. eta vs tors. theta energy: -51.808
Dist. restrs. and SS energy: 0.430 (S_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: -606.522734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.522734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.001348 (E_RNA)
where:
Base-Base interactions energy: -453.147
where: short stacking energy: -171.103
Base-Backbone interact. energy: -0.002
local terms energy: -153.853157
where:
bonds (distance) C4'-P energy: -24.208
bonds (distance) P-C4' energy: -30.382
flat angles C4'-P-C4' energy: -23.940
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -52.260
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -584.293229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.293229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.609901 (E_RNA)
where:
Base-Base interactions energy: -435.614
where: short stacking energy: -162.597
Base-Backbone interact. energy: 5.480
local terms energy: -154.475673
where:
bonds (distance) C4'-P energy: -26.162
bonds (distance) P-C4' energy: -30.439
flat angles C4'-P-C4' energy: -33.576
flat angles P-C4'-P energy: -21.333
tors. eta vs tors. theta energy: -42.966
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -564.701307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.701307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.180468 (E_RNA)
where:
Base-Base interactions energy: -418.949
where: short stacking energy: -152.185
Base-Backbone interact. energy: -1.218
local terms energy: -150.168308
where:
bonds (distance) C4'-P energy: -25.381
bonds (distance) P-C4' energy: -31.984
flat angles C4'-P-C4' energy: -33.315
flat angles P-C4'-P energy: -17.663
tors. eta vs tors. theta energy: -41.826
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.154 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -559.988216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.988216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.513654 (E_RNA)
where:
Base-Base interactions energy: -403.501
where: short stacking energy: -147.118
Base-Backbone interact. energy: 2.480
local terms energy: -160.492706
where:
bonds (distance) C4'-P energy: -28.366
bonds (distance) P-C4' energy: -28.227
flat angles C4'-P-C4' energy: -33.637
flat angles P-C4'-P energy: -25.965
tors. eta vs tors. theta energy: -44.297
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -539.258417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.258417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.520063 (E_RNA)
where:
Base-Base interactions energy: -398.455
where: short stacking energy: -155.824
Base-Backbone interact. energy: -0.010
local terms energy: -143.055041
where:
bonds (distance) C4'-P energy: -26.337
bonds (distance) P-C4' energy: -22.092
flat angles C4'-P-C4' energy: -33.423
flat angles P-C4'-P energy: -18.572
tors. eta vs tors. theta energy: -42.631
Dist. restrs. and SS energy: 2.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -539.287325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.287325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.302194 (E_RNA)
where:
Base-Base interactions energy: -404.246
where: short stacking energy: -149.821
Base-Backbone interact. energy: 5.655
local terms energy: -142.711276
where:
bonds (distance) C4'-P energy: -28.488
bonds (distance) P-C4' energy: -14.110
flat angles C4'-P-C4' energy: -34.679
flat angles P-C4'-P energy: -21.127
tors. eta vs tors. theta energy: -44.308
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -528.649282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.649282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.350456 (E_RNA)
where:
Base-Base interactions energy: -398.085
where: short stacking energy: -142.556
Base-Backbone interact. energy: 0.688
local terms energy: -131.954567
where:
bonds (distance) C4'-P energy: -20.607
bonds (distance) P-C4' energy: -26.181
flat angles C4'-P-C4' energy: -30.558
flat angles P-C4'-P energy: -17.448
tors. eta vs tors. theta energy: -37.160
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -638.093482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.093482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.428297 (E_RNA)
where:
Base-Base interactions energy: -459.709
where: short stacking energy: -175.519
Base-Backbone interact. energy: -0.001
local terms energy: -178.717715
where:
bonds (distance) C4'-P energy: -30.397
bonds (distance) P-C4' energy: -34.324
flat angles C4'-P-C4' energy: -35.132
flat angles P-C4'-P energy: -26.335
tors. eta vs tors. theta energy: -52.530
Dist. restrs. and SS energy: 0.335 (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: 2
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -631.691053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.691053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.823001 (E_RNA)
where:
Base-Base interactions energy: -457.752
where: short stacking energy: -176.204
Base-Backbone interact. energy: -0.188
local terms energy: -173.882862
where:
bonds (distance) C4'-P energy: -26.598
bonds (distance) P-C4' energy: -29.715
flat angles C4'-P-C4' energy: -36.503
flat angles P-C4'-P energy: -26.759
tors. eta vs tors. theta energy: -54.308
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -624.992306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.992306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.397124 (E_RNA)
where:
Base-Base interactions energy: -455.899
where: short stacking energy: -172.492
Base-Backbone interact. energy: -0.214
local terms energy: -169.284460
where:
bonds (distance) C4'-P energy: -26.582
bonds (distance) P-C4' energy: -30.522
flat angles C4'-P-C4' energy: -31.859
flat angles P-C4'-P energy: -29.294
tors. eta vs tors. theta energy: -51.027
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -610.662616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.662616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.213570 (E_RNA)
where:
Base-Base interactions energy: -449.249
where: short stacking energy: -167.091
Base-Backbone interact. energy: -0.280
local terms energy: -161.684544
where:
bonds (distance) C4'-P energy: -24.085
bonds (distance) P-C4' energy: -28.851
flat angles C4'-P-C4' energy: -32.237
flat angles P-C4'-P energy: -24.715
tors. eta vs tors. theta energy: -51.797
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -568.146952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.146952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.447911 (E_RNA)
where:
Base-Base interactions energy: -426.559
where: short stacking energy: -154.760
Base-Backbone interact. energy: -0.178
local terms energy: -141.710814
where:
bonds (distance) C4'-P energy: -19.938
bonds (distance) P-C4' energy: -28.067
flat angles C4'-P-C4' energy: -28.434
flat angles P-C4'-P energy: -24.553
tors. eta vs tors. theta energy: -40.719
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -587.437147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.437147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.484983 (E_RNA)
where:
Base-Base interactions energy: -441.319
where: short stacking energy: -168.541
Base-Backbone interact. energy: -0.889
local terms energy: -146.202731
where:
bonds (distance) C4'-P energy: -24.314
bonds (distance) P-C4' energy: -26.061
flat angles C4'-P-C4' energy: -30.116
flat angles P-C4'-P energy: -22.694
tors. eta vs tors. theta energy: -43.018
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -545.777487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.777487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.764558 (E_RNA)
where:
Base-Base interactions energy: -412.347
where: short stacking energy: -154.558
Base-Backbone interact. energy: -0.570
local terms energy: -134.846691
where:
bonds (distance) C4'-P energy: -25.210
bonds (distance) P-C4' energy: -21.441
flat angles C4'-P-C4' energy: -29.336
flat angles P-C4'-P energy: -20.759
tors. eta vs tors. theta energy: -38.100
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -543.328128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.328128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.218169 (E_RNA)
where:
Base-Base interactions energy: -406.001
where: short stacking energy: -149.528
Base-Backbone interact. energy: 0.845
local terms energy: -140.061329
where:
bonds (distance) C4'-P energy: -22.809
bonds (distance) P-C4' energy: -24.418
flat angles C4'-P-C4' energy: -29.542
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -41.267
Dist. restrs. and SS energy: 1.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -533.221607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.221607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.898553 (E_RNA)
where:
Base-Base interactions energy: -400.785
where: short stacking energy: -154.529
Base-Backbone interact. energy: 0.052
local terms energy: -133.166132
where:
bonds (distance) C4'-P energy: -22.506
bonds (distance) P-C4' energy: -19.165
flat angles C4'-P-C4' energy: -29.991
flat angles P-C4'-P energy: -19.993
tors. eta vs tors. theta energy: -41.511
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -511.701329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.701329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.333967 (E_RNA)
where:
Base-Base interactions energy: -388.316
where: short stacking energy: -135.341
Base-Backbone interact. energy: -0.904
local terms energy: -123.113917
where:
bonds (distance) C4'-P energy: -11.656
bonds (distance) P-C4' energy: -25.996
flat angles C4'-P-C4' energy: -23.886
flat angles P-C4'-P energy: -21.683
tors. eta vs tors. theta energy: -39.892
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -638.432978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.432978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.486326 (E_RNA)
where:
Base-Base interactions energy: -471.589
where: short stacking energy: -182.195
Base-Backbone interact. energy: -0.001
local terms energy: -166.895902
where:
bonds (distance) C4'-P energy: -28.074
bonds (distance) P-C4' energy: -29.264
flat angles C4'-P-C4' energy: -33.852
flat angles P-C4'-P energy: -24.178
tors. eta vs tors. theta energy: -51.528
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -642.527706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.527706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.883822 (E_RNA)
where:
Base-Base interactions energy: -478.336
where: short stacking energy: -186.080
Base-Backbone interact. energy: -0.238
local terms energy: -164.309521
where:
bonds (distance) C4'-P energy: -28.020
bonds (distance) P-C4' energy: -23.226
flat angles C4'-P-C4' energy: -34.715
flat angles P-C4'-P energy: -25.789
tors. eta vs tors. theta energy: -52.560
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -632.847181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.847181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.067744 (E_RNA)
where:
Base-Base interactions energy: -465.859
where: short stacking energy: -177.303
Base-Backbone interact. energy: 0.224
local terms energy: -167.432335
where:
bonds (distance) C4'-P energy: -31.299
bonds (distance) P-C4' energy: -26.721
flat angles C4'-P-C4' energy: -32.776
flat angles P-C4'-P energy: -23.125
tors. eta vs tors. theta energy: -53.511
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -612.836568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.836568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.098256 (E_RNA)
where:
Base-Base interactions energy: -452.096
where: short stacking energy: -164.654
Base-Backbone interact. energy: -0.335
local terms energy: -160.789991
where:
bonds (distance) C4'-P energy: -28.142
bonds (distance) P-C4' energy: -21.781
flat angles C4'-P-C4' energy: -31.588
flat angles P-C4'-P energy: -27.447
tors. eta vs tors. theta energy: -51.831
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -572.416262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.416262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.575209 (E_RNA)
where:
Base-Base interactions energy: -430.184
where: short stacking energy: -162.883
Base-Backbone interact. energy: -1.504
local terms energy: -143.991308
where:
bonds (distance) C4'-P energy: -25.584
bonds (distance) P-C4' energy: -21.317
flat angles C4'-P-C4' energy: -29.615
flat angles P-C4'-P energy: -25.486
tors. eta vs tors. theta energy: -41.990
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.104 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -567.734930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.734930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.417264 (E_RNA)
where:
Base-Base interactions energy: -417.876
where: short stacking energy: -148.897
Base-Backbone interact. energy: 0.366
local terms energy: -150.906955
where:
bonds (distance) C4'-P energy: -26.958
bonds (distance) P-C4' energy: -31.167
flat angles C4'-P-C4' energy: -28.135
flat angles P-C4'-P energy: -25.852
tors. eta vs tors. theta energy: -38.795
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -559.759271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.759271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.441927 (E_RNA)
where:
Base-Base interactions energy: -412.203
where: short stacking energy: -154.241
Base-Backbone interact. energy: -0.073
local terms energy: -148.166229
where:
bonds (distance) C4'-P energy: -17.741
bonds (distance) P-C4' energy: -30.121
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -24.977
tors. eta vs tors. theta energy: -43.572
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -542.892278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.892278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.569716 (E_RNA)
where:
Base-Base interactions energy: -412.985
where: short stacking energy: -150.523
Base-Backbone interact. energy: -0.942
local terms energy: -129.643261
where:
bonds (distance) C4'-P energy: -21.631
bonds (distance) P-C4' energy: -14.534
flat angles C4'-P-C4' energy: -31.663
flat angles P-C4'-P energy: -20.521
tors. eta vs tors. theta energy: -41.294
Dist. restrs. and SS energy: 0.677 (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: 6
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -529.182900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.182900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.468979 (E_RNA)
where:
Base-Base interactions energy: -391.422
where: short stacking energy: -137.230
Base-Backbone interact. energy: -0.137
local terms energy: -137.909785
where:
bonds (distance) C4'-P energy: -25.758
bonds (distance) P-C4' energy: -21.000
flat angles C4'-P-C4' energy: -28.398
flat angles P-C4'-P energy: -23.911
tors. eta vs tors. theta energy: -38.842
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -519.491243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.491243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.680151 (E_RNA)
where:
Base-Base interactions energy: -392.796
where: short stacking energy: -143.543
Base-Backbone interact. energy: 0.152
local terms energy: -131.037008
where:
bonds (distance) C4'-P energy: -27.122
bonds (distance) P-C4' energy: -19.548
flat angles C4'-P-C4' energy: -30.053
flat angles P-C4'-P energy: -14.123
tors. eta vs tors. theta energy: -40.191
Dist. restrs. and SS energy: 4.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -638.661138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.661138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.763033 (E_RNA)
where:
Base-Base interactions energy: -463.279
where: short stacking energy: -171.416
Base-Backbone interact. energy: -0.001
local terms energy: -175.482785
where:
bonds (distance) C4'-P energy: -30.149
bonds (distance) P-C4' energy: -37.802
flat angles C4'-P-C4' energy: -28.563
flat angles P-C4'-P energy: -27.863
tors. eta vs tors. theta energy: -51.106
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -629.949368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.949368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.455655 (E_RNA)
where:
Base-Base interactions energy: -459.214
where: short stacking energy: -174.385
Base-Backbone interact. energy: -0.002
local terms energy: -171.239027
where:
bonds (distance) C4'-P energy: -31.265
bonds (distance) P-C4' energy: -27.427
flat angles C4'-P-C4' energy: -34.998
flat angles P-C4'-P energy: -26.819
tors. eta vs tors. theta energy: -50.730
Dist. restrs. and SS energy: 0.506 (S_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: 275
Temperature: 1.000000
Total energy: -624.473699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.473699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.650352 (E_RNA)
where:
Base-Base interactions energy: -452.641
where: short stacking energy: -169.153
Base-Backbone interact. energy: -0.042
local terms energy: -171.967225
where:
bonds (distance) C4'-P energy: -24.840
bonds (distance) P-C4' energy: -30.094
flat angles C4'-P-C4' energy: -36.739
flat angles P-C4'-P energy: -27.186
tors. eta vs tors. theta energy: -53.109
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -624.620791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.620791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.984562 (E_RNA)
where:
Base-Base interactions energy: -464.210
where: short stacking energy: -180.280
Base-Backbone interact. energy: -0.156
local terms energy: -160.618190
where:
bonds (distance) C4'-P energy: -25.057
bonds (distance) P-C4' energy: -28.333
flat angles C4'-P-C4' energy: -33.057
flat angles P-C4'-P energy: -21.438
tors. eta vs tors. theta energy: -52.733
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -576.166421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.166421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.636768 (E_RNA)
where:
Base-Base interactions energy: -438.805
where: short stacking energy: -160.946
Base-Backbone interact. energy: 0.994
local terms energy: -142.480053
where:
bonds (distance) C4'-P energy: -26.947
bonds (distance) P-C4' energy: -21.053
flat angles C4'-P-C4' energy: -29.599
flat angles P-C4'-P energy: -22.389
tors. eta vs tors. theta energy: -42.491
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.654 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -558.888199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.888199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.296715 (E_RNA)
where:
Base-Base interactions energy: -415.522
where: short stacking energy: -154.372
Base-Backbone interact. energy: -0.120
local terms energy: -143.654580
where:
bonds (distance) C4'-P energy: -26.513
bonds (distance) P-C4' energy: -27.493
flat angles C4'-P-C4' energy: -29.480
flat angles P-C4'-P energy: -18.491
tors. eta vs tors. theta energy: -41.679
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -550.386337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.386337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.127666 (E_RNA)
where:
Base-Base interactions energy: -400.422
where: short stacking energy: -145.880
Base-Backbone interact. energy: -0.564
local terms energy: -150.141750
where:
bonds (distance) C4'-P energy: -26.526
bonds (distance) P-C4' energy: -28.772
flat angles C4'-P-C4' energy: -30.057
flat angles P-C4'-P energy: -20.003
tors. eta vs tors. theta energy: -44.783
Dist. restrs. and SS energy: 0.741 (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: 10
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -539.223882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.223882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.092413 (E_RNA)
where:
Base-Base interactions energy: -396.133
where: short stacking energy: -146.975
Base-Backbone interact. energy: -1.714
local terms energy: -143.245527
where:
bonds (distance) C4'-P energy: -20.028
bonds (distance) P-C4' energy: -25.692
flat angles C4'-P-C4' energy: -33.630
flat angles P-C4'-P energy: -20.891
tors. eta vs tors. theta energy: -43.005
Dist. restrs. and SS energy: 1.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -531.394429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.394429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.295703 (E_RNA)
where:
Base-Base interactions energy: -391.931
where: short stacking energy: -146.743
Base-Backbone interact. energy: -1.078
local terms energy: -139.286598
where:
bonds (distance) C4'-P energy: -20.932
bonds (distance) P-C4' energy: -30.079
flat angles C4'-P-C4' energy: -27.964
flat angles P-C4'-P energy: -17.756
tors. eta vs tors. theta energy: -42.554
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -507.620378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.620378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.204266 (E_RNA)
where:
Base-Base interactions energy: -364.807
where: short stacking energy: -134.137
Base-Backbone interact. energy: -2.276
local terms energy: -143.121279
where:
bonds (distance) C4'-P energy: -22.740
bonds (distance) P-C4' energy: -25.515
flat angles C4'-P-C4' energy: -31.571
flat angles P-C4'-P energy: -22.054
tors. eta vs tors. theta energy: -41.242
Dist. restrs. and SS energy: 2.584 (S_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: 276
Temperature: 0.900000
Total energy: -636.946832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.946832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.201585 (E_RNA)
where:
Base-Base interactions energy: -468.322
where: short stacking energy: -179.312
Base-Backbone interact. energy: -0.042
local terms energy: -168.837070
where:
bonds (distance) C4'-P energy: -30.318
bonds (distance) P-C4' energy: -26.435
flat angles C4'-P-C4' energy: -32.700
flat angles P-C4'-P energy: -28.916
tors. eta vs tors. theta energy: -50.468
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -629.863397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.863397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.095108 (E_RNA)
where:
Base-Base interactions energy: -453.288
where: short stacking energy: -169.424
Base-Backbone interact. energy: -0.291
local terms energy: -177.373457
where:
bonds (distance) C4'-P energy: -28.319
bonds (distance) P-C4' energy: -31.870
flat angles C4'-P-C4' energy: -37.413
flat angles P-C4'-P energy: -26.421
tors. eta vs tors. theta energy: -53.350
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -623.799053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.799053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.010393 (E_RNA)
where:
Base-Base interactions energy: -457.102
where: short stacking energy: -177.683
Base-Backbone interact. energy: -0.000
local terms energy: -166.907869
where:
bonds (distance) C4'-P energy: -26.679
bonds (distance) P-C4' energy: -31.966
flat angles C4'-P-C4' energy: -29.962
flat angles P-C4'-P energy: -25.037
tors. eta vs tors. theta energy: -53.265
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -622.812820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.812820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.132734 (E_RNA)
where:
Base-Base interactions energy: -459.454
where: short stacking energy: -175.312
Base-Backbone interact. energy: -0.123
local terms energy: -163.556120
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -25.825
flat angles C4'-P-C4' energy: -31.385
flat angles P-C4'-P energy: -26.202
tors. eta vs tors. theta energy: -52.568
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -578.235450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.235450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.407732 (E_RNA)
where:
Base-Base interactions energy: -431.836
where: short stacking energy: -155.825
Base-Backbone interact. energy: 0.808
local terms energy: -148.418912
where:
bonds (distance) C4'-P energy: -29.635
bonds (distance) P-C4' energy: -25.831
flat angles C4'-P-C4' energy: -28.684
flat angles P-C4'-P energy: -20.387
tors. eta vs tors. theta energy: -43.882
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -565.848334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.848334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.187194 (E_RNA)
where:
Base-Base interactions energy: -423.592
where: short stacking energy: -152.453
Base-Backbone interact. energy: -0.407
local terms energy: -142.188229
where:
bonds (distance) C4'-P energy: -19.344
bonds (distance) P-C4' energy: -24.661
flat angles C4'-P-C4' energy: -31.421
flat angles P-C4'-P energy: -23.522
tors. eta vs tors. theta energy: -43.240
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -557.073055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.073055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.669784 (E_RNA)
where:
Base-Base interactions energy: -408.879
where: short stacking energy: -155.128
Base-Backbone interact. energy: -0.610
local terms energy: -148.180471
where:
bonds (distance) C4'-P energy: -25.341
bonds (distance) P-C4' energy: -29.717
flat angles C4'-P-C4' energy: -28.751
flat angles P-C4'-P energy: -20.648
tors. eta vs tors. theta energy: -43.724
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -559.639046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.639046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.652605 (E_RNA)
where:
Base-Base interactions energy: -406.138
where: short stacking energy: -153.879
Base-Backbone interact. energy: 0.654
local terms energy: -155.168270
where:
bonds (distance) C4'-P energy: -31.134
bonds (distance) P-C4' energy: -24.995
flat angles C4'-P-C4' energy: -32.671
flat angles P-C4'-P energy: -22.990
tors. eta vs tors. theta energy: -43.379
Dist. restrs. and SS energy: 1.014 (S_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: 276
Temperature: 1.300000
Total energy: -511.079504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.079504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.532550 (E_RNA)
where:
Base-Base interactions energy: -378.892
where: short stacking energy: -141.767
Base-Backbone interact. energy: -0.608
local terms energy: -135.032593
where:
bonds (distance) C4'-P energy: -20.086
bonds (distance) P-C4' energy: -28.235
flat angles C4'-P-C4' energy: -23.662
flat angles P-C4'-P energy: -22.204
tors. eta vs tors. theta energy: -40.845
Dist. restrs. and SS energy: 3.453 (S_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: 276
Temperature: 1.350000
Total energy: -531.006546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.006546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.005615 (E_RNA)
where:
Base-Base interactions energy: -394.324
where: short stacking energy: -144.047
Base-Backbone interact. energy: 0.620
local terms energy: -142.301962
where:
bonds (distance) C4'-P energy: -15.720
bonds (distance) P-C4' energy: -24.290
flat angles C4'-P-C4' energy: -35.648
flat angles P-C4'-P energy: -24.649
tors. eta vs tors. theta energy: -41.996
Dist. restrs. and SS energy: 4.999 (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: 4
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -637.343661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.343661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.455849 (E_RNA)
where:
Base-Base interactions energy: -463.061
where: short stacking energy: -176.614
Base-Backbone interact. energy: -0.001
local terms energy: -174.393740
where:
bonds (distance) C4'-P energy: -27.980
bonds (distance) P-C4' energy: -33.359
flat angles C4'-P-C4' energy: -31.364
flat angles P-C4'-P energy: -28.580
tors. eta vs tors. theta energy: -53.111
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -636.674055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.674055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.023284 (E_RNA)
where:
Base-Base interactions energy: -458.942
where: short stacking energy: -173.737
Base-Backbone interact. energy: -0.003
local terms energy: -178.078307
where:
bonds (distance) C4'-P energy: -27.398
bonds (distance) P-C4' energy: -31.338
flat angles C4'-P-C4' energy: -37.515
flat angles P-C4'-P energy: -29.299
tors. eta vs tors. theta energy: -52.528
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -611.933494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.933494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.187843 (E_RNA)
where:
Base-Base interactions energy: -451.018
where: short stacking energy: -166.142
Base-Backbone interact. energy: -0.290
local terms energy: -160.879181
where:
bonds (distance) C4'-P energy: -31.798
bonds (distance) P-C4' energy: -26.772
flat angles C4'-P-C4' energy: -33.466
flat angles P-C4'-P energy: -19.084
tors. eta vs tors. theta energy: -49.759
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -623.588541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.588541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.918052 (E_RNA)
where:
Base-Base interactions energy: -455.221
where: short stacking energy: -173.080
Base-Backbone interact. energy: -0.157
local terms energy: -168.540831
where:
bonds (distance) C4'-P energy: -27.788
bonds (distance) P-C4' energy: -27.515
flat angles C4'-P-C4' energy: -33.452
flat angles P-C4'-P energy: -25.375
tors. eta vs tors. theta energy: -54.410
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -578.573500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.573500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.783343 (E_RNA)
where:
Base-Base interactions energy: -438.072
where: short stacking energy: -161.994
Base-Backbone interact. energy: 2.905
local terms energy: -144.194248
where:
bonds (distance) C4'-P energy: -24.975
bonds (distance) P-C4' energy: -31.890
flat angles C4'-P-C4' energy: -28.861
flat angles P-C4'-P energy: -18.847
tors. eta vs tors. theta energy: -39.620
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -563.201732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.201732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.145475 (E_RNA)
where:
Base-Base interactions energy: -419.358
where: short stacking energy: -155.900
Base-Backbone interact. energy: 0.491
local terms energy: -145.278932
where:
bonds (distance) C4'-P energy: -30.546
bonds (distance) P-C4' energy: -20.061
flat angles C4'-P-C4' energy: -32.681
flat angles P-C4'-P energy: -18.887
tors. eta vs tors. theta energy: -43.104
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -556.692825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.692825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.485811 (E_RNA)
where:
Base-Base interactions energy: -417.419
where: short stacking energy: -159.098
Base-Backbone interact. energy: 0.051
local terms energy: -140.118045
where:
bonds (distance) C4'-P energy: -21.666
bonds (distance) P-C4' energy: -20.319
flat angles C4'-P-C4' energy: -32.353
flat angles P-C4'-P energy: -23.161
tors. eta vs tors. theta energy: -42.619
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -542.488636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.488636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.375882 (E_RNA)
where:
Base-Base interactions energy: -408.840
where: short stacking energy: -153.378
Base-Backbone interact. energy: 3.984
local terms energy: -139.519515
where:
bonds (distance) C4'-P energy: -26.389
bonds (distance) P-C4' energy: -22.751
flat angles C4'-P-C4' energy: -30.057
flat angles P-C4'-P energy: -23.360
tors. eta vs tors. theta energy: -36.962
Dist. restrs. and SS energy: 1.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -524.758549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.758549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.737377 (E_RNA)
where:
Base-Base interactions energy: -382.460
where: short stacking energy: -143.735
Base-Backbone interact. energy: 0.109
local terms energy: -143.385595
where:
bonds (distance) C4'-P energy: -25.217
bonds (distance) P-C4' energy: -26.917
flat angles C4'-P-C4' energy: -28.777
flat angles P-C4'-P energy: -22.028
tors. eta vs tors. theta energy: -40.446
Dist. restrs. and SS energy: 0.979 (S_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: 277
Temperature: 1.350000
Total energy: -544.248194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.248194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.522570 (E_RNA)
where:
Base-Base interactions energy: -408.281
where: short stacking energy: -148.671
Base-Backbone interact. energy: -0.872
local terms energy: -135.369614
where:
bonds (distance) C4'-P energy: -21.575
bonds (distance) P-C4' energy: -23.551
flat angles C4'-P-C4' energy: -29.117
flat angles P-C4'-P energy: -21.083
tors. eta vs tors. theta energy: -40.044
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -642.404188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.404188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.777404 (E_RNA)
where:
Base-Base interactions energy: -463.639
where: short stacking energy: -181.230
Base-Backbone interact. energy: -0.331
local terms energy: -178.807317
where:
bonds (distance) C4'-P energy: -28.595
bonds (distance) P-C4' energy: -34.917
flat angles C4'-P-C4' energy: -35.773
flat angles P-C4'-P energy: -27.277
tors. eta vs tors. theta energy: -52.245
Dist. restrs. and SS energy: 0.373 (S_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: 278
Temperature: 0.950000
Total energy: -629.108506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.108506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.250764 (E_RNA)
where:
Base-Base interactions energy: -456.507
where: short stacking energy: -174.134
Base-Backbone interact. energy: -0.001
local terms energy: -172.742626
where:
bonds (distance) C4'-P energy: -27.438
bonds (distance) P-C4' energy: -32.422
flat angles C4'-P-C4' energy: -35.590
flat angles P-C4'-P energy: -24.985
tors. eta vs tors. theta energy: -52.307
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -631.439303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.439303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.629823 (E_RNA)
where:
Base-Base interactions energy: -461.108
where: short stacking energy: -175.939
Base-Backbone interact. energy: -0.156
local terms energy: -170.366508
where:
bonds (distance) C4'-P energy: -30.678
bonds (distance) P-C4' energy: -28.866
flat angles C4'-P-C4' energy: -32.480
flat angles P-C4'-P energy: -25.424
tors. eta vs tors. theta energy: -52.919
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -609.471116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.471116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.851486 (E_RNA)
where:
Base-Base interactions energy: -452.547
where: short stacking energy: -173.765
Base-Backbone interact. energy: -0.019
local terms energy: -157.285362
where:
bonds (distance) C4'-P energy: -18.829
bonds (distance) P-C4' energy: -30.535
flat angles C4'-P-C4' energy: -31.677
flat angles P-C4'-P energy: -24.620
tors. eta vs tors. theta energy: -51.623
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -578.308081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.308081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.909696 (E_RNA)
where:
Base-Base interactions energy: -428.124
where: short stacking energy: -162.520
Base-Backbone interact. energy: -2.065
local terms energy: -148.720507
where:
bonds (distance) C4'-P energy: -25.072
bonds (distance) P-C4' energy: -31.510
flat angles C4'-P-C4' energy: -28.754
flat angles P-C4'-P energy: -23.575
tors. eta vs tors. theta energy: -39.809
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -554.351999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.351999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.250162 (E_RNA)
where:
Base-Base interactions energy: -411.916
where: short stacking energy: -149.341
Base-Backbone interact. energy: 2.029
local terms energy: -145.362839
where:
bonds (distance) C4'-P energy: -26.055
bonds (distance) P-C4' energy: -24.018
flat angles C4'-P-C4' energy: -32.066
flat angles P-C4'-P energy: -21.912
tors. eta vs tors. theta energy: -41.312
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -557.178541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.178541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.043870 (E_RNA)
where:
Base-Base interactions energy: -411.131
where: short stacking energy: -154.201
Base-Backbone interact. energy: 5.831
local terms energy: -152.744054
where:
bonds (distance) C4'-P energy: -26.052
bonds (distance) P-C4' energy: -26.928
flat angles C4'-P-C4' energy: -36.737
flat angles P-C4'-P energy: -18.030
tors. eta vs tors. theta energy: -44.996
Dist. restrs. and SS energy: 0.865 (S_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: 278
Temperature: 1.250000
Total energy: -528.348491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.348491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.249313 (E_RNA)
where:
Base-Base interactions energy: -387.478
where: short stacking energy: -137.313
Base-Backbone interact. energy: -0.433
local terms energy: -141.338100
where:
bonds (distance) C4'-P energy: -22.131
bonds (distance) P-C4' energy: -31.013
flat angles C4'-P-C4' energy: -30.481
flat angles P-C4'-P energy: -19.922
tors. eta vs tors. theta energy: -37.792
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -521.971255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.971255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.997169 (E_RNA)
where:
Base-Base interactions energy: -393.835
where: short stacking energy: -143.110
Base-Backbone interact. energy: 1.054
local terms energy: -130.216615
where:
bonds (distance) C4'-P energy: -20.845
bonds (distance) P-C4' energy: -25.171
flat angles C4'-P-C4' energy: -22.947
flat angles P-C4'-P energy: -19.330
tors. eta vs tors. theta energy: -41.924
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -517.678938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.678938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.643684 (E_RNA)
where:
Base-Base interactions energy: -402.655
where: short stacking energy: -148.043
Base-Backbone interact. energy: -0.645
local terms energy: -115.343840
where:
bonds (distance) C4'-P energy: -20.369
bonds (distance) P-C4' energy: -13.701
flat angles C4'-P-C4' energy: -19.651
flat angles P-C4'-P energy: -24.620
tors. eta vs tors. theta energy: -37.002
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -642.092790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.092790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.285004 (E_RNA)
where:
Base-Base interactions energy: -465.356
where: short stacking energy: -176.788
Base-Backbone interact. energy: -0.123
local terms energy: -177.016830
where:
bonds (distance) C4'-P energy: -28.838
bonds (distance) P-C4' energy: -33.858
flat angles C4'-P-C4' energy: -33.606
flat angles P-C4'-P energy: -26.601
tors. eta vs tors. theta energy: -54.114
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -645.862474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.862474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.982518 (E_RNA)
where:
Base-Base interactions energy: -464.805
where: short stacking energy: -181.668
Base-Backbone interact. energy: -0.003
local terms energy: -181.641754
where:
bonds (distance) C4'-P energy: -27.525
bonds (distance) P-C4' energy: -32.394
flat angles C4'-P-C4' energy: -37.758
flat angles P-C4'-P energy: -29.411
tors. eta vs tors. theta energy: -54.554
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -623.720360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.720360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.068368 (E_RNA)
where:
Base-Base interactions energy: -465.318
where: short stacking energy: -181.669
Base-Backbone interact. energy: -0.280
local terms energy: -158.470338
where:
bonds (distance) C4'-P energy: -24.681
bonds (distance) P-C4' energy: -25.318
flat angles C4'-P-C4' energy: -32.749
flat angles P-C4'-P energy: -22.497
tors. eta vs tors. theta energy: -53.225
Dist. restrs. and SS energy: 0.348 (S_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: 279
Temperature: 1.050000
Total energy: -617.689217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.689217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.351499 (E_RNA)
where:
Base-Base interactions energy: -442.759
where: short stacking energy: -166.250
Base-Backbone interact. energy: -0.398
local terms energy: -175.194583
where:
bonds (distance) C4'-P energy: -32.326
bonds (distance) P-C4' energy: -36.797
flat angles C4'-P-C4' energy: -34.007
flat angles P-C4'-P energy: -21.293
tors. eta vs tors. theta energy: -50.772
Dist. restrs. and SS energy: 0.662 (S_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: 279
Temperature: 1.100000
Total energy: -572.415760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.415760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.933236 (E_RNA)
where:
Base-Base interactions energy: -448.223
where: short stacking energy: -163.727
Base-Backbone interact. energy: -0.380
local terms energy: -124.330259
where:
bonds (distance) C4'-P energy: -17.400
bonds (distance) P-C4' energy: -18.829
flat angles C4'-P-C4' energy: -28.171
flat angles P-C4'-P energy: -20.341
tors. eta vs tors. theta energy: -39.590
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -560.776897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.776897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.566522 (E_RNA)
where:
Base-Base interactions energy: -422.372
where: short stacking energy: -155.512
Base-Backbone interact. energy: 0.212
local terms energy: -139.406215
where:
bonds (distance) C4'-P energy: -18.078
bonds (distance) P-C4' energy: -21.496
flat angles C4'-P-C4' energy: -30.145
flat angles P-C4'-P energy: -24.082
tors. eta vs tors. theta energy: -45.605
Dist. restrs. and SS energy: 0.790 (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: 9
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -542.892055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.892055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.707503 (E_RNA)
where:
Base-Base interactions energy: -402.288
where: short stacking energy: -154.217
Base-Backbone interact. energy: 3.890
local terms energy: -146.309838
where:
bonds (distance) C4'-P energy: -29.204
bonds (distance) P-C4' energy: -20.217
flat angles C4'-P-C4' energy: -32.652
flat angles P-C4'-P energy: -23.987
tors. eta vs tors. theta energy: -40.250
Dist. restrs. and SS energy: 1.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -521.467511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.467511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.880002 (E_RNA)
where:
Base-Base interactions energy: -389.140
where: short stacking energy: -145.693
Base-Backbone interact. energy: -0.687
local terms energy: -139.053092
where:
bonds (distance) C4'-P energy: -21.617
bonds (distance) P-C4' energy: -24.321
flat angles C4'-P-C4' energy: -31.024
flat angles P-C4'-P energy: -20.732
tors. eta vs tors. theta energy: -41.359
Dist. restrs. and SS energy: 7.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -527.378633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.378633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.716109 (E_RNA)
where:
Base-Base interactions energy: -404.271
where: short stacking energy: -145.933
Base-Backbone interact. energy: -0.527
local terms energy: -122.918663
where:
bonds (distance) C4'-P energy: -22.521
bonds (distance) P-C4' energy: -18.496
flat angles C4'-P-C4' energy: -25.190
flat angles P-C4'-P energy: -14.615
tors. eta vs tors. theta energy: -42.097
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -528.235582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.235582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.458235 (E_RNA)
where:
Base-Base interactions energy: -390.954
where: short stacking energy: -137.459
Base-Backbone interact. energy: 1.833
local terms energy: -140.004561
where:
bonds (distance) C4'-P energy: -21.087
bonds (distance) P-C4' energy: -29.417
flat angles C4'-P-C4' energy: -27.996
flat angles P-C4'-P energy: -20.983
tors. eta vs tors. theta energy: -40.522
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -638.212818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.212818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.446243 (E_RNA)
where:
Base-Base interactions energy: -464.136
where: short stacking energy: -173.673
Base-Backbone interact. energy: -0.000
local terms energy: -174.514446
where:
bonds (distance) C4'-P energy: -29.014
bonds (distance) P-C4' energy: -32.625
flat angles C4'-P-C4' energy: -35.912
flat angles P-C4'-P energy: -23.496
tors. eta vs tors. theta energy: -53.468
Dist. restrs. and SS energy: 0.233 (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: 280
Temperature: 0.950000
Total energy: -638.273078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.273078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.564682 (E_RNA)
where:
Base-Base interactions energy: -466.336
where: short stacking energy: -174.086
Base-Backbone interact. energy: -0.008
local terms energy: -172.221255
where:
bonds (distance) C4'-P energy: -25.245
bonds (distance) P-C4' energy: -29.830
flat angles C4'-P-C4' energy: -35.540
flat angles P-C4'-P energy: -27.788
tors. eta vs tors. theta energy: -53.818
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -618.175803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.175803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.464286 (E_RNA)
where:
Base-Base interactions energy: -455.180
where: short stacking energy: -176.264
Base-Backbone interact. energy: -0.239
local terms energy: -163.046112
where:
bonds (distance) C4'-P energy: -30.031
bonds (distance) P-C4' energy: -21.616
flat angles C4'-P-C4' energy: -35.598
flat angles P-C4'-P energy: -23.177
tors. eta vs tors. theta energy: -52.624
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -610.291314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.291314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.488975 (E_RNA)
where:
Base-Base interactions energy: -448.024
where: short stacking energy: -167.913
Base-Backbone interact. energy: -0.000
local terms energy: -162.464829
where:
bonds (distance) C4'-P energy: -29.192
bonds (distance) P-C4' energy: -23.954
flat angles C4'-P-C4' energy: -35.160
flat angles P-C4'-P energy: -22.136
tors. eta vs tors. theta energy: -52.023
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -583.700534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.700534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.902863 (E_RNA)
where:
Base-Base interactions energy: -445.562
where: short stacking energy: -156.819
Base-Backbone interact. energy: 1.868
local terms energy: -140.208294
where:
bonds (distance) C4'-P energy: -16.909
bonds (distance) P-C4' energy: -24.188
flat angles C4'-P-C4' energy: -31.219
flat angles P-C4'-P energy: -25.431
tors. eta vs tors. theta energy: -42.461
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -571.338441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.338441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.569030 (E_RNA)
where:
Base-Base interactions energy: -433.830
where: short stacking energy: -161.202
Base-Backbone interact. energy: 1.279
local terms energy: -139.608136
where:
bonds (distance) C4'-P energy: -19.400
bonds (distance) P-C4' energy: -23.568
flat angles C4'-P-C4' energy: -32.950
flat angles P-C4'-P energy: -20.479
tors. eta vs tors. theta energy: -43.210
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -548.608871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.608871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.486617 (E_RNA)
where:
Base-Base interactions energy: -416.120
where: short stacking energy: -151.521
Base-Backbone interact. energy: 2.157
local terms energy: -135.523754
where:
bonds (distance) C4'-P energy: -19.887
bonds (distance) P-C4' energy: -22.692
flat angles C4'-P-C4' energy: -29.340
flat angles P-C4'-P energy: -20.927
tors. eta vs tors. theta energy: -42.677
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -531.106261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.106261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.658497 (E_RNA)
where:
Base-Base interactions energy: -396.754
where: short stacking energy: -143.510
Base-Backbone interact. energy: 0.545
local terms energy: -137.449448
where:
bonds (distance) C4'-P energy: -23.367
bonds (distance) P-C4' energy: -20.949
flat angles C4'-P-C4' energy: -29.619
flat angles P-C4'-P energy: -23.423
tors. eta vs tors. theta energy: -40.091
Dist. restrs. and SS energy: 2.552 (S_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: 280
Temperature: 1.300000
Total energy: -528.557411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.557411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.280785 (E_RNA)
where:
Base-Base interactions energy: -399.313
where: short stacking energy: -150.361
Base-Backbone interact. energy: -1.842
local terms energy: -129.432919
where:
bonds (distance) C4'-P energy: -19.799
bonds (distance) P-C4' energy: -23.898
flat angles C4'-P-C4' energy: -32.376
flat angles P-C4'-P energy: -13.835
tors. eta vs tors. theta energy: -39.526
Dist. restrs. and SS energy: 1.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -523.462013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.462013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.389930 (E_RNA)
where:
Base-Base interactions energy: -387.567
where: short stacking energy: -155.137
Base-Backbone interact. energy: 0.315
local terms energy: -139.137795
where:
bonds (distance) C4'-P energy: -16.402
bonds (distance) P-C4' energy: -27.191
flat angles C4'-P-C4' energy: -29.341
flat angles P-C4'-P energy: -23.864
tors. eta vs tors. theta energy: -42.339
Dist. restrs. and SS energy: 2.928 (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: 281
Temperature: 0.900000
Total energy: -644.389435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.389435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.641237 (E_RNA)
where:
Base-Base interactions energy: -465.765
where: short stacking energy: -179.150
Base-Backbone interact. energy: -0.001
local terms energy: -179.758921
where:
bonds (distance) C4'-P energy: -30.238
bonds (distance) P-C4' energy: -28.128
flat angles C4'-P-C4' energy: -39.933
flat angles P-C4'-P energy: -26.570
tors. eta vs tors. theta energy: -54.890
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -633.395865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.395865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.679555 (E_RNA)
where:
Base-Base interactions energy: -460.667
where: short stacking energy: -171.746
Base-Backbone interact. energy: -0.001
local terms energy: -173.012101
where:
bonds (distance) C4'-P energy: -29.521
bonds (distance) P-C4' energy: -27.845
flat angles C4'-P-C4' energy: -37.688
flat angles P-C4'-P energy: -25.289
tors. eta vs tors. theta energy: -52.668
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -624.008510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.008510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.377581 (E_RNA)
where:
Base-Base interactions energy: -459.710
where: short stacking energy: -177.860
Base-Backbone interact. energy: -0.000
local terms energy: -164.667443
where:
bonds (distance) C4'-P energy: -22.501
bonds (distance) P-C4' energy: -24.039
flat angles C4'-P-C4' energy: -36.254
flat angles P-C4'-P energy: -28.857
tors. eta vs tors. theta energy: -53.016
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -580.656967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.656967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.218302 (E_RNA)
where:
Base-Base interactions energy: -441.465
where: short stacking energy: -158.688
Base-Backbone interact. energy: -0.493
local terms energy: -139.259767
where:
bonds (distance) C4'-P energy: -25.020
bonds (distance) P-C4' energy: -23.354
flat angles C4'-P-C4' energy: -28.327
flat angles P-C4'-P energy: -19.079
tors. eta vs tors. theta energy: -43.480
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -610.545966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.545966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.724038 (E_RNA)
where:
Base-Base interactions energy: -450.573
where: short stacking energy: -174.590
Base-Backbone interact. energy: -0.634
local terms energy: -159.517732
where:
bonds (distance) C4'-P energy: -27.193
bonds (distance) P-C4' energy: -22.455
flat angles C4'-P-C4' energy: -33.295
flat angles P-C4'-P energy: -22.912
tors. eta vs tors. theta energy: -53.663
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -568.464487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.464487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.872889 (E_RNA)
where:
Base-Base interactions energy: -426.026
where: short stacking energy: -157.326
Base-Backbone interact. energy: 3.826
local terms energy: -146.672774
where:
bonds (distance) C4'-P energy: -20.686
bonds (distance) P-C4' energy: -30.247
flat angles C4'-P-C4' energy: -33.264
flat angles P-C4'-P energy: -21.313
tors. eta vs tors. theta energy: -41.163
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -563.412879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.412879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.998121 (E_RNA)
where:
Base-Base interactions energy: -415.414
where: short stacking energy: -152.494
Base-Backbone interact. energy: -0.684
local terms energy: -148.243175
where:
bonds (distance) C4'-P energy: -30.251
bonds (distance) P-C4' energy: -31.164
flat angles C4'-P-C4' energy: -29.492
flat angles P-C4'-P energy: -13.174
tors. eta vs tors. theta energy: -44.161
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -562.465592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.465592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.606820 (E_RNA)
where:
Base-Base interactions energy: -415.723
where: short stacking energy: -152.427
Base-Backbone interact. energy: -0.315
local terms energy: -148.279413
where:
bonds (distance) C4'-P energy: -26.788
bonds (distance) P-C4' energy: -30.131
flat angles C4'-P-C4' energy: -28.476
flat angles P-C4'-P energy: -22.186
tors. eta vs tors. theta energy: -40.699
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -524.263825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.263825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.548780 (E_RNA)
where:
Base-Base interactions energy: -391.968
where: short stacking energy: -142.459
Base-Backbone interact. energy: 1.477
local terms energy: -135.058076
where:
bonds (distance) C4'-P energy: -20.784
bonds (distance) P-C4' energy: -23.949
flat angles C4'-P-C4' energy: -33.366
flat angles P-C4'-P energy: -18.015
tors. eta vs tors. theta energy: -38.944
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -511.587275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.587275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.904979 (E_RNA)
where:
Base-Base interactions energy: -397.320
where: short stacking energy: -148.592
Base-Backbone interact. energy: 6.680
local terms energy: -122.265368
where:
bonds (distance) C4'-P energy: -26.226
bonds (distance) P-C4' energy: -15.157
flat angles C4'-P-C4' energy: -23.609
flat angles P-C4'-P energy: -18.268
tors. eta vs tors. theta energy: -39.005
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -642.973781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.973781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.059938 (E_RNA)
where:
Base-Base interactions energy: -467.208
where: short stacking energy: -178.627
Base-Backbone interact. energy: -0.001
local terms energy: -175.850247
where:
bonds (distance) C4'-P energy: -23.576
bonds (distance) P-C4' energy: -34.128
flat angles C4'-P-C4' energy: -35.766
flat angles P-C4'-P energy: -29.230
tors. eta vs tors. theta energy: -53.151
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -645.292614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.292614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.324324 (E_RNA)
where:
Base-Base interactions energy: -470.606
where: short stacking energy: -176.881
Base-Backbone interact. energy: -0.002
local terms energy: -174.773522
where:
bonds (distance) C4'-P energy: -31.900
bonds (distance) P-C4' energy: -28.275
flat angles C4'-P-C4' energy: -33.838
flat angles P-C4'-P energy: -25.342
tors. eta vs tors. theta energy: -55.419
Dist. restrs. and SS energy: 0.032 (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: 282
Temperature: 1.000000
Total energy: -632.149028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.149028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.576569 (E_RNA)
where:
Base-Base interactions energy: -461.010
where: short stacking energy: -170.378
Base-Backbone interact. energy: -0.004
local terms energy: -171.562738
where:
bonds (distance) C4'-P energy: -30.011
bonds (distance) P-C4' energy: -28.308
flat angles C4'-P-C4' energy: -35.364
flat angles P-C4'-P energy: -24.398
tors. eta vs tors. theta energy: -53.482
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -586.691317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.691317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.030319 (E_RNA)
where:
Base-Base interactions energy: -438.750
where: short stacking energy: -157.969
Base-Backbone interact. energy: -0.026
local terms energy: -149.394868
where:
bonds (distance) C4'-P energy: -26.419
bonds (distance) P-C4' energy: -27.087
flat angles C4'-P-C4' energy: -32.821
flat angles P-C4'-P energy: -18.708
tors. eta vs tors. theta energy: -44.359
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -616.097110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.097110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.283960 (E_RNA)
where:
Base-Base interactions energy: -445.286
where: short stacking energy: -168.403
Base-Backbone interact. energy: -0.125
local terms energy: -170.872920
where:
bonds (distance) C4'-P energy: -28.352
bonds (distance) P-C4' energy: -29.118
flat angles C4'-P-C4' energy: -34.210
flat angles P-C4'-P energy: -25.656
tors. eta vs tors. theta energy: -53.537
Dist. restrs. and SS energy: 0.187 (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: 9
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -562.901796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.901796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.435953 (E_RNA)
where:
Base-Base interactions energy: -427.352
where: short stacking energy: -158.236
Base-Backbone interact. energy: -0.524
local terms energy: -135.559666
where:
bonds (distance) C4'-P energy: -21.684
bonds (distance) P-C4' energy: -27.011
flat angles C4'-P-C4' energy: -25.945
flat angles P-C4'-P energy: -23.199
tors. eta vs tors. theta energy: -37.721
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -556.844820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.844820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.568144 (E_RNA)
where:
Base-Base interactions energy: -422.824
where: short stacking energy: -150.347
Base-Backbone interact. energy: 0.650
local terms energy: -135.393838
where:
bonds (distance) C4'-P energy: -23.129
bonds (distance) P-C4' energy: -27.184
flat angles C4'-P-C4' energy: -28.445
flat angles P-C4'-P energy: -18.697
tors. eta vs tors. theta energy: -37.939
Dist. restrs. and SS energy: 0.723 (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: 7
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -551.580855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.580855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.064466 (E_RNA)
where:
Base-Base interactions energy: -411.716
where: short stacking energy: -157.645
Base-Backbone interact. energy: -0.764
local terms energy: -140.584658
where:
bonds (distance) C4'-P energy: -19.741
bonds (distance) P-C4' energy: -27.935
flat angles C4'-P-C4' energy: -31.845
flat angles P-C4'-P energy: -16.975
tors. eta vs tors. theta energy: -44.088
Dist. restrs. and SS energy: 1.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -521.244944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.244944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.112821 (E_RNA)
where:
Base-Base interactions energy: -389.100
where: short stacking energy: -140.469
Base-Backbone interact. energy: 0.173
local terms energy: -134.185469
where:
bonds (distance) C4'-P energy: -19.066
bonds (distance) P-C4' energy: -29.666
flat angles C4'-P-C4' energy: -26.687
flat angles P-C4'-P energy: -18.932
tors. eta vs tors. theta energy: -39.834
Dist. restrs. and SS energy: 1.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -519.133830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.133830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.186284 (E_RNA)
where:
Base-Base interactions energy: -384.480
where: short stacking energy: -145.017
Base-Backbone interact. energy: -0.336
local terms energy: -135.369947
where:
bonds (distance) C4'-P energy: -24.295
bonds (distance) P-C4' energy: -26.316
flat angles C4'-P-C4' energy: -26.533
flat angles P-C4'-P energy: -17.539
tors. eta vs tors. theta energy: -40.686
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -640.678292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.678292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.936984 (E_RNA)
where:
Base-Base interactions energy: -461.025
where: short stacking energy: -173.374
Base-Backbone interact. energy: -0.001
local terms energy: -179.911040
where:
bonds (distance) C4'-P energy: -30.679
bonds (distance) P-C4' energy: -31.540
flat angles C4'-P-C4' energy: -37.699
flat angles P-C4'-P energy: -26.897
tors. eta vs tors. theta energy: -53.095
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -630.609513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.609513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.910789 (E_RNA)
where:
Base-Base interactions energy: -467.967
where: short stacking energy: -181.396
Base-Backbone interact. energy: -0.156
local terms energy: -162.979793
where:
bonds (distance) C4'-P energy: -23.223
bonds (distance) P-C4' energy: -25.421
flat angles C4'-P-C4' energy: -33.726
flat angles P-C4'-P energy: -27.885
tors. eta vs tors. theta energy: -52.724
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -628.687058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.687058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.944444 (E_RNA)
where:
Base-Base interactions energy: -453.338
where: short stacking energy: -176.145
Base-Backbone interact. energy: -0.010
local terms energy: -175.632370
where:
bonds (distance) C4'-P energy: -27.565
bonds (distance) P-C4' energy: -33.091
flat angles C4'-P-C4' energy: -34.348
flat angles P-C4'-P energy: -27.292
tors. eta vs tors. theta energy: -53.336
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -613.852482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.852482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.196886 (E_RNA)
where:
Base-Base interactions energy: -450.010
where: short stacking energy: -169.677
Base-Backbone interact. energy: -0.003
local terms energy: -164.184346
where:
bonds (distance) C4'-P energy: -27.887
bonds (distance) P-C4' energy: -28.954
flat angles C4'-P-C4' energy: -30.649
flat angles P-C4'-P energy: -23.695
tors. eta vs tors. theta energy: -52.999
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -579.479727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.479727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.942150 (E_RNA)
where:
Base-Base interactions energy: -432.551
where: short stacking energy: -156.776
Base-Backbone interact. energy: 3.865
local terms energy: -152.423487
where:
bonds (distance) C4'-P energy: -23.479
bonds (distance) P-C4' energy: -30.960
flat angles C4'-P-C4' energy: -32.903
flat angles P-C4'-P energy: -23.696
tors. eta vs tors. theta energy: -41.385
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -571.835675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.835675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.264901 (E_RNA)
where:
Base-Base interactions energy: -427.503
where: short stacking energy: -155.959
Base-Backbone interact. energy: -0.153
local terms energy: -144.608400
where:
bonds (distance) C4'-P energy: -26.514
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -30.289
flat angles P-C4'-P energy: -19.831
tors. eta vs tors. theta energy: -42.626
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -566.543580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.543580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.148911 (E_RNA)
where:
Base-Base interactions energy: -416.642
where: short stacking energy: -157.200
Base-Backbone interact. energy: 2.160
local terms energy: -152.667073
where:
bonds (distance) C4'-P energy: -25.632
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -32.544
flat angles P-C4'-P energy: -24.741
tors. eta vs tors. theta energy: -41.030
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -549.808539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.808539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.382897 (E_RNA)
where:
Base-Base interactions energy: -418.107
where: short stacking energy: -154.050
Base-Backbone interact. energy: -1.150
local terms energy: -131.125761
where:
bonds (distance) C4'-P energy: -18.518
bonds (distance) P-C4' energy: -25.379
flat angles C4'-P-C4' energy: -28.080
flat angles P-C4'-P energy: -17.422
tors. eta vs tors. theta energy: -41.726
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -523.227581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.227581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.834527 (E_RNA)
where:
Base-Base interactions energy: -398.617
where: short stacking energy: -150.546
Base-Backbone interact. energy: -1.419
local terms energy: -127.798169
where:
bonds (distance) C4'-P energy: -10.813
bonds (distance) P-C4' energy: -24.921
flat angles C4'-P-C4' energy: -33.136
flat angles P-C4'-P energy: -19.128
tors. eta vs tors. theta energy: -39.801
Dist. restrs. and SS energy: 4.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -539.817785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.817785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.065630 (E_RNA)
where:
Base-Base interactions energy: -414.914
where: short stacking energy: -148.400
Base-Backbone interact. energy: 4.428
local terms energy: -129.579903
where:
bonds (distance) C4'-P energy: -23.409
bonds (distance) P-C4' energy: -10.482
flat angles C4'-P-C4' energy: -31.687
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: -39.471
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -649.562606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.562606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.715997 (E_RNA)
where:
Base-Base interactions energy: -471.537
where: short stacking energy: -181.284
Base-Backbone interact. energy: -0.000
local terms energy: -178.178734
where:
bonds (distance) C4'-P energy: -33.337
bonds (distance) P-C4' energy: -27.933
flat angles C4'-P-C4' energy: -37.476
flat angles P-C4'-P energy: -26.117
tors. eta vs tors. theta energy: -53.316
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -630.269086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.269086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.529917 (E_RNA)
where:
Base-Base interactions energy: -453.477
where: short stacking energy: -170.953
Base-Backbone interact. energy: -0.238
local terms energy: -177.211169
where:
bonds (distance) C4'-P energy: -29.851
bonds (distance) P-C4' energy: -34.024
flat angles C4'-P-C4' energy: -34.911
flat angles P-C4'-P energy: -24.925
tors. eta vs tors. theta energy: -53.500
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -629.954018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.954018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.162963 (E_RNA)
where:
Base-Base interactions energy: -464.941
where: short stacking energy: -177.890
Base-Backbone interact. energy: -0.000
local terms energy: -165.488629
where:
bonds (distance) C4'-P energy: -24.360
bonds (distance) P-C4' energy: -29.882
flat angles C4'-P-C4' energy: -34.716
flat angles P-C4'-P energy: -24.458
tors. eta vs tors. theta energy: -52.072
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -619.313533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.313533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.673911 (E_RNA)
where:
Base-Base interactions energy: -460.568
where: short stacking energy: -174.670
Base-Backbone interact. energy: -0.016
local terms energy: -159.089043
where:
bonds (distance) C4'-P energy: -26.393
bonds (distance) P-C4' energy: -24.732
flat angles C4'-P-C4' energy: -33.966
flat angles P-C4'-P energy: -21.522
tors. eta vs tors. theta energy: -52.476
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -589.334795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.334795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.540516 (E_RNA)
where:
Base-Base interactions energy: -438.397
where: short stacking energy: -163.549
Base-Backbone interact. energy: -0.180
local terms energy: -150.963808
where:
bonds (distance) C4'-P energy: -27.894
bonds (distance) P-C4' energy: -29.968
flat angles C4'-P-C4' energy: -33.236
flat angles P-C4'-P energy: -18.791
tors. eta vs tors. theta energy: -41.074
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -575.794357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.794357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.286887 (E_RNA)
where:
Base-Base interactions energy: -437.039
where: short stacking energy: -163.008
Base-Backbone interact. energy: 1.756
local terms energy: -141.004027
where:
bonds (distance) C4'-P energy: -22.613
bonds (distance) P-C4' energy: -22.621
flat angles C4'-P-C4' energy: -29.961
flat angles P-C4'-P energy: -20.836
tors. eta vs tors. theta energy: -44.974
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -567.576023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.576023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.326525 (E_RNA)
where:
Base-Base interactions energy: -420.934
where: short stacking energy: -164.939
Base-Backbone interact. energy: -0.733
local terms energy: -146.659981
where:
bonds (distance) C4'-P energy: -25.741
bonds (distance) P-C4' energy: -25.582
flat angles C4'-P-C4' energy: -30.572
flat angles P-C4'-P energy: -20.952
tors. eta vs tors. theta energy: -43.812
Dist. restrs. and SS energy: 0.751 (S_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: 284
Temperature: 1.250000
Total energy: -561.012597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.012597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.629572 (E_RNA)
where:
Base-Base interactions energy: -415.810
where: short stacking energy: -159.536
Base-Backbone interact. energy: -1.039
local terms energy: -144.780506
where:
bonds (distance) C4'-P energy: -23.087
bonds (distance) P-C4' energy: -24.806
flat angles C4'-P-C4' energy: -29.161
flat angles P-C4'-P energy: -29.063
tors. eta vs tors. theta energy: -38.664
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -527.639777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.639777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.196831 (E_RNA)
where:
Base-Base interactions energy: -396.958
where: short stacking energy: -139.755
Base-Backbone interact. energy: -0.113
local terms energy: -131.126405
where:
bonds (distance) C4'-P energy: -23.109
bonds (distance) P-C4' energy: -20.765
flat angles C4'-P-C4' energy: -31.359
flat angles P-C4'-P energy: -15.167
tors. eta vs tors. theta energy: -40.727
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -539.088936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.088936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.256044 (E_RNA)
where:
Base-Base interactions energy: -395.085
where: short stacking energy: -144.274
Base-Backbone interact. energy: -0.574
local terms energy: -144.597006
where:
bonds (distance) C4'-P energy: -26.717
bonds (distance) P-C4' energy: -25.287
flat angles C4'-P-C4' energy: -31.232
flat angles P-C4'-P energy: -20.824
tors. eta vs tors. theta energy: -40.537
Dist. restrs. and SS energy: 1.167 (S_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: 285
Temperature: 0.900000
Total energy: -638.071547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.071547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.273599 (E_RNA)
where:
Base-Base interactions energy: -468.493
where: short stacking energy: -179.305
Base-Backbone interact. energy: -0.122
local terms energy: -169.658920
where:
bonds (distance) C4'-P energy: -25.775
bonds (distance) P-C4' energy: -30.615
flat angles C4'-P-C4' energy: -35.586
flat angles P-C4'-P energy: -25.452
tors. eta vs tors. theta energy: -52.230
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -632.869895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.869895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.459833 (E_RNA)
where:
Base-Base interactions energy: -465.205
where: short stacking energy: -178.896
Base-Backbone interact. energy: -0.000
local terms energy: -168.356726
where:
bonds (distance) C4'-P energy: -29.660
bonds (distance) P-C4' energy: -28.245
flat angles C4'-P-C4' energy: -32.886
flat angles P-C4'-P energy: -24.239
tors. eta vs tors. theta energy: -53.328
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -619.854822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.854822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.089561 (E_RNA)
where:
Base-Base interactions energy: -465.311
where: short stacking energy: -179.384
Base-Backbone interact. energy: -0.042
local terms energy: -155.019311
where:
bonds (distance) C4'-P energy: -17.288
bonds (distance) P-C4' energy: -28.298
flat angles C4'-P-C4' energy: -31.418
flat angles P-C4'-P energy: -26.192
tors. eta vs tors. theta energy: -51.823
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -573.847265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.847265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.066788 (E_RNA)
where:
Base-Base interactions energy: -442.447
where: short stacking energy: -160.524
Base-Backbone interact. energy: 0.490
local terms energy: -132.109787
where:
bonds (distance) C4'-P energy: -17.662
bonds (distance) P-C4' energy: -25.384
flat angles C4'-P-C4' energy: -30.481
flat angles P-C4'-P energy: -19.422
tors. eta vs tors. theta energy: -39.161
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -606.778614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.778614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.954202 (E_RNA)
where:
Base-Base interactions energy: -454.401
where: short stacking energy: -174.810
Base-Backbone interact. energy: -0.003
local terms energy: -152.550600
where:
bonds (distance) C4'-P energy: -26.710
bonds (distance) P-C4' energy: -26.490
flat angles C4'-P-C4' energy: -28.879
flat angles P-C4'-P energy: -21.419
tors. eta vs tors. theta energy: -49.052
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -577.108692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.108692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.515714 (E_RNA)
where:
Base-Base interactions energy: -432.711
where: short stacking energy: -160.455
Base-Backbone interact. energy: 2.250
local terms energy: -147.053857
where:
bonds (distance) C4'-P energy: -23.791
bonds (distance) P-C4' energy: -27.881
flat angles C4'-P-C4' energy: -34.182
flat angles P-C4'-P energy: -18.367
tors. eta vs tors. theta energy: -42.832
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -569.775704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.775704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.075926 (E_RNA)
where:
Base-Base interactions energy: -428.782
where: short stacking energy: -158.578
Base-Backbone interact. energy: 0.229
local terms energy: -141.523242
where:
bonds (distance) C4'-P energy: -25.767
bonds (distance) P-C4' energy: -26.730
flat angles C4'-P-C4' energy: -28.491
flat angles P-C4'-P energy: -17.092
tors. eta vs tors. theta energy: -43.444
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -560.277153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.277153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.536755 (E_RNA)
where:
Base-Base interactions energy: -428.600
where: short stacking energy: -165.147
Base-Backbone interact. energy: -1.659
local terms energy: -130.278216
where:
bonds (distance) C4'-P energy: -12.749
bonds (distance) P-C4' energy: -26.611
flat angles C4'-P-C4' energy: -27.504
flat angles P-C4'-P energy: -21.148
tors. eta vs tors. theta energy: -42.266
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -537.230480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.230480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.911258 (E_RNA)
where:
Base-Base interactions energy: -404.967
where: short stacking energy: -153.189
Base-Backbone interact. energy: 0.074
local terms energy: -134.018061
where:
bonds (distance) C4'-P energy: -13.620
bonds (distance) P-C4' energy: -28.320
flat angles C4'-P-C4' energy: -27.845
flat angles P-C4'-P energy: -22.640
tors. eta vs tors. theta energy: -41.593
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -518.886272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.886272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.428744 (E_RNA)
where:
Base-Base interactions energy: -387.578
where: short stacking energy: -138.889
Base-Backbone interact. energy: -1.456
local terms energy: -130.394499
where:
bonds (distance) C4'-P energy: -13.829
bonds (distance) P-C4' energy: -27.898
flat angles C4'-P-C4' energy: -30.086
flat angles P-C4'-P energy: -16.500
tors. eta vs tors. theta energy: -42.081
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -639.673506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.673506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.797916 (E_RNA)
where:
Base-Base interactions energy: -463.433
where: short stacking energy: -174.339
Base-Backbone interact. energy: -0.001
local terms energy: -176.363821
where:
bonds (distance) C4'-P energy: -28.745
bonds (distance) P-C4' energy: -32.806
flat angles C4'-P-C4' energy: -37.732
flat angles P-C4'-P energy: -23.959
tors. eta vs tors. theta energy: -53.123
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -629.788228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.788228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.065975 (E_RNA)
where:
Base-Base interactions energy: -455.672
where: short stacking energy: -177.587
Base-Backbone interact. energy: -0.024
local terms energy: -174.369958
where:
bonds (distance) C4'-P energy: -34.185
bonds (distance) P-C4' energy: -24.638
flat angles C4'-P-C4' energy: -33.735
flat angles P-C4'-P energy: -28.087
tors. eta vs tors. theta energy: -53.725
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -617.171933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.171933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.767531 (E_RNA)
where:
Base-Base interactions energy: -451.938
where: short stacking energy: -172.594
Base-Backbone interact. energy: -0.002
local terms energy: -166.003562
where:
bonds (distance) C4'-P energy: -33.730
bonds (distance) P-C4' energy: -30.087
flat angles C4'-P-C4' energy: -30.475
flat angles P-C4'-P energy: -18.266
tors. eta vs tors. theta energy: -53.446
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -581.421756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.421756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.495277 (E_RNA)
where:
Base-Base interactions energy: -433.935
where: short stacking energy: -163.407
Base-Backbone interact. energy: 0.032
local terms energy: -147.592568
where:
bonds (distance) C4'-P energy: -28.459
bonds (distance) P-C4' energy: -29.016
flat angles C4'-P-C4' energy: -27.979
flat angles P-C4'-P energy: -20.115
tors. eta vs tors. theta energy: -42.024
Dist. restrs. and SS energy: 0.074 (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: 8
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -600.011084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.011084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.321239 (E_RNA)
where:
Base-Base interactions energy: -444.269
where: short stacking energy: -171.696
Base-Backbone interact. energy: -0.014
local terms energy: -156.038053
where:
bonds (distance) C4'-P energy: -24.820
bonds (distance) P-C4' energy: -30.699
flat angles C4'-P-C4' energy: -29.423
flat angles P-C4'-P energy: -21.239
tors. eta vs tors. theta energy: -49.857
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -571.666715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.666715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.459671 (E_RNA)
where:
Base-Base interactions energy: -415.211
where: short stacking energy: -153.837
Base-Backbone interact. energy: 0.231
local terms energy: -158.479022
where:
bonds (distance) C4'-P energy: -25.905
bonds (distance) P-C4' energy: -32.986
flat angles C4'-P-C4' energy: -27.679
flat angles P-C4'-P energy: -27.582
tors. eta vs tors. theta energy: -44.327
Dist. restrs. and SS energy: 1.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -572.363760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.363760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.686859 (E_RNA)
where:
Base-Base interactions energy: -425.650
where: short stacking energy: -159.291
Base-Backbone interact. energy: -0.956
local terms energy: -146.081181
where:
bonds (distance) C4'-P energy: -25.378
bonds (distance) P-C4' energy: -22.191
flat angles C4'-P-C4' energy: -32.392
flat angles P-C4'-P energy: -21.484
tors. eta vs tors. theta energy: -44.637
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -571.936603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.936603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.204600 (E_RNA)
where:
Base-Base interactions energy: -430.225
where: short stacking energy: -158.038
Base-Backbone interact. energy: -0.136
local terms energy: -141.843620
where:
bonds (distance) C4'-P energy: -23.990
bonds (distance) P-C4' energy: -22.546
flat angles C4'-P-C4' energy: -34.580
flat angles P-C4'-P energy: -18.250
tors. eta vs tors. theta energy: -42.478
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -533.906436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.906436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.604624 (E_RNA)
where:
Base-Base interactions energy: -413.718
where: short stacking energy: -149.175
Base-Backbone interact. energy: 1.396
local terms energy: -126.282346
where:
bonds (distance) C4'-P energy: -24.621
bonds (distance) P-C4' energy: -7.650
flat angles C4'-P-C4' energy: -32.471
flat angles P-C4'-P energy: -23.051
tors. eta vs tors. theta energy: -38.488
Dist. restrs. and SS energy: 4.698 (S_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: -520.635579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.635579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.952905 (E_RNA)
where:
Base-Base interactions energy: -391.739
where: short stacking energy: -143.469
Base-Backbone interact. energy: -1.163
local terms energy: -131.051492
where:
bonds (distance) C4'-P energy: -15.144
bonds (distance) P-C4' energy: -26.818
flat angles C4'-P-C4' energy: -26.653
flat angles P-C4'-P energy: -23.952
tors. eta vs tors. theta energy: -38.485
Dist. restrs. and SS energy: 3.317 (S_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: 287
Temperature: 0.900000
Total energy: -640.014331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.014331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.458780 (E_RNA)
where:
Base-Base interactions energy: -463.465
where: short stacking energy: -175.330
Base-Backbone interact. energy: -0.239
local terms energy: -177.456196
where:
bonds (distance) C4'-P energy: -30.285
bonds (distance) P-C4' energy: -34.904
flat angles C4'-P-C4' energy: -35.582
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -52.280
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -633.804894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.804894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.917414 (E_RNA)
where:
Base-Base interactions energy: -469.210
where: short stacking energy: -182.357
Base-Backbone interact. energy: -0.000
local terms energy: -164.706644
where:
bonds (distance) C4'-P energy: -28.298
bonds (distance) P-C4' energy: -24.886
flat angles C4'-P-C4' energy: -34.480
flat angles P-C4'-P energy: -22.587
tors. eta vs tors. theta energy: -54.456
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -626.881308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.881308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.219552 (E_RNA)
where:
Base-Base interactions energy: -463.233
where: short stacking energy: -176.539
Base-Backbone interact. energy: -0.003
local terms energy: -164.517529
where:
bonds (distance) C4'-P energy: -30.815
bonds (distance) P-C4' energy: -31.598
flat angles C4'-P-C4' energy: -29.928
flat angles P-C4'-P energy: -17.992
tors. eta vs tors. theta energy: -54.185
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -611.211400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.211400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.643252 (E_RNA)
where:
Base-Base interactions energy: -449.065
where: short stacking energy: -166.346
Base-Backbone interact. energy: -0.287
local terms energy: -162.291509
where:
bonds (distance) C4'-P energy: -26.979
bonds (distance) P-C4' energy: -28.248
flat angles C4'-P-C4' energy: -31.979
flat angles P-C4'-P energy: -21.250
tors. eta vs tors. theta energy: -53.835
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -586.390077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.390077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.843351 (E_RNA)
where:
Base-Base interactions energy: -437.285
where: short stacking energy: -160.160
Base-Backbone interact. energy: 0.263
local terms energy: -149.821855
where:
bonds (distance) C4'-P energy: -25.888
bonds (distance) P-C4' energy: -28.171
flat angles C4'-P-C4' energy: -34.693
flat angles P-C4'-P energy: -21.773
tors. eta vs tors. theta energy: -39.296
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -560.256061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.256061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.544891 (E_RNA)
where:
Base-Base interactions energy: -426.281
where: short stacking energy: -156.783
Base-Backbone interact. energy: 8.474
local terms energy: -142.738544
where:
bonds (distance) C4'-P energy: -26.736
bonds (distance) P-C4' energy: -24.590
flat angles C4'-P-C4' energy: -29.869
flat angles P-C4'-P energy: -21.728
tors. eta vs tors. theta energy: -39.816
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -569.963729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.963729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.925106 (E_RNA)
where:
Base-Base interactions energy: -428.221
where: short stacking energy: -157.519
Base-Backbone interact. energy: -0.207
local terms energy: -142.497061
where:
bonds (distance) C4'-P energy: -15.473
bonds (distance) P-C4' energy: -24.732
flat angles C4'-P-C4' energy: -33.699
flat angles P-C4'-P energy: -23.075
tors. eta vs tors. theta energy: -45.518
Dist. restrs. and SS energy: 0.961 (S_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: 287
Temperature: 1.250000
Total energy: -540.101996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.101996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.226015 (E_RNA)
where:
Base-Base interactions energy: -393.857
where: short stacking energy: -143.044
Base-Backbone interact. energy: 0.083
local terms energy: -147.452124
where:
bonds (distance) C4'-P energy: -26.952
bonds (distance) P-C4' energy: -24.888
flat angles C4'-P-C4' energy: -34.451
flat angles P-C4'-P energy: -18.311
tors. eta vs tors. theta energy: -42.850
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -551.944648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.944648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.910523 (E_RNA)
where:
Base-Base interactions energy: -403.641
where: short stacking energy: -149.448
Base-Backbone interact. energy: -0.869
local terms energy: -148.400334
where:
bonds (distance) C4'-P energy: -23.846
bonds (distance) P-C4' energy: -29.675
flat angles C4'-P-C4' energy: -31.902
flat angles P-C4'-P energy: -23.384
tors. eta vs tors. theta energy: -39.593
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -542.537863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.537863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.197254 (E_RNA)
where:
Base-Base interactions energy: -406.602
where: short stacking energy: -150.247
Base-Backbone interact. energy: 0.226
local terms energy: -136.821597
where:
bonds (distance) C4'-P energy: -18.280
bonds (distance) P-C4' energy: -26.910
flat angles C4'-P-C4' energy: -28.238
flat angles P-C4'-P energy: -19.480
tors. eta vs tors. theta energy: -43.913
Dist. restrs. and SS energy: 0.659 (S_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: -637.513699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.513699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.657872 (E_RNA)
where:
Base-Base interactions energy: -472.106
where: short stacking energy: -180.582
Base-Backbone interact. energy: -0.003
local terms energy: -165.549089
where:
bonds (distance) C4'-P energy: -29.018
bonds (distance) P-C4' energy: -25.923
flat angles C4'-P-C4' energy: -32.756
flat angles P-C4'-P energy: -24.016
tors. eta vs tors. theta energy: -53.836
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -633.817899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.817899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.099474 (E_RNA)
where:
Base-Base interactions energy: -463.867
where: short stacking energy: -174.574
Base-Backbone interact. energy: -0.082
local terms energy: -170.886814
where:
bonds (distance) C4'-P energy: -32.136
bonds (distance) P-C4' energy: -28.760
flat angles C4'-P-C4' energy: -32.779
flat angles P-C4'-P energy: -25.740
tors. eta vs tors. theta energy: -51.471
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -626.284725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.284725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.434606 (E_RNA)
where:
Base-Base interactions energy: -458.643
where: short stacking energy: -175.268
Base-Backbone interact. energy: -0.000
local terms energy: -169.854001
where:
bonds (distance) C4'-P energy: -23.866
bonds (distance) P-C4' energy: -32.428
flat angles C4'-P-C4' energy: -33.325
flat angles P-C4'-P energy: -26.086
tors. eta vs tors. theta energy: -54.149
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -612.212624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.212624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.337154 (E_RNA)
where:
Base-Base interactions energy: -450.596
where: short stacking energy: -170.334
Base-Backbone interact. energy: -0.041
local terms energy: -161.699538
where:
bonds (distance) C4'-P energy: -23.789
bonds (distance) P-C4' energy: -29.582
flat angles C4'-P-C4' energy: -30.790
flat angles P-C4'-P energy: -26.840
tors. eta vs tors. theta energy: -50.698
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -571.482667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.482667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.401599 (E_RNA)
where:
Base-Base interactions energy: -420.543
where: short stacking energy: -157.844
Base-Backbone interact. energy: 2.420
local terms energy: -154.279054
where:
bonds (distance) C4'-P energy: -27.219
bonds (distance) P-C4' energy: -30.957
flat angles C4'-P-C4' energy: -31.146
flat angles P-C4'-P energy: -22.831
tors. eta vs tors. theta energy: -42.127
Dist. restrs. and SS energy: 0.919 (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: 9
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -565.771635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.771635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.667088 (E_RNA)
where:
Base-Base interactions energy: -426.335
where: short stacking energy: -158.985
Base-Backbone interact. energy: -0.350
local terms energy: -139.982614
where:
bonds (distance) C4'-P energy: -19.309
bonds (distance) P-C4' energy: -28.593
flat angles C4'-P-C4' energy: -30.643
flat angles P-C4'-P energy: -19.400
tors. eta vs tors. theta energy: -42.037
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -557.623569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.623569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.108920 (E_RNA)
where:
Base-Base interactions energy: -422.599
where: short stacking energy: -150.590
Base-Backbone interact. energy: -0.511
local terms energy: -134.998840
where:
bonds (distance) C4'-P energy: -23.087
bonds (distance) P-C4' energy: -27.346
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -14.708
tors. eta vs tors. theta energy: -39.841
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -548.176805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.176805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.741898 (E_RNA)
where:
Base-Base interactions energy: -415.228
where: short stacking energy: -152.045
Base-Backbone interact. energy: -0.537
local terms energy: -132.977139
where:
bonds (distance) C4'-P energy: -17.050
bonds (distance) P-C4' energy: -27.755
flat angles C4'-P-C4' energy: -28.911
flat angles P-C4'-P energy: -15.639
tors. eta vs tors. theta energy: -43.622
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -546.273396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.273396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.422511 (E_RNA)
where:
Base-Base interactions energy: -403.849
where: short stacking energy: -147.908
Base-Backbone interact. energy: -0.508
local terms energy: -143.065565
where:
bonds (distance) C4'-P energy: -26.952
bonds (distance) P-C4' energy: -28.408
flat angles C4'-P-C4' energy: -29.296
flat angles P-C4'-P energy: -19.544
tors. eta vs tors. theta energy: -38.866
Dist. restrs. and SS energy: 1.149 (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: 3
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -534.641249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.641249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.142491 (E_RNA)
where:
Base-Base interactions energy: -397.837
where: short stacking energy: -145.614
Base-Backbone interact. energy: -0.760
local terms energy: -136.545584
where:
bonds (distance) C4'-P energy: -17.530
bonds (distance) P-C4' energy: -28.353
flat angles C4'-P-C4' energy: -29.470
flat angles P-C4'-P energy: -18.277
tors. eta vs tors. theta energy: -42.915
Dist. restrs. and SS energy: 0.501 (S_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: -637.281415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.281415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.419142 (E_RNA)
where:
Base-Base interactions energy: -465.385
where: short stacking energy: -174.516
Base-Backbone interact. energy: -0.009
local terms energy: -172.025153
where:
bonds (distance) C4'-P energy: -27.981
bonds (distance) P-C4' energy: -27.951
flat angles C4'-P-C4' energy: -35.857
flat angles P-C4'-P energy: -26.700
tors. eta vs tors. theta energy: -53.536
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -635.874367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.874367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.127926 (E_RNA)
where:
Base-Base interactions energy: -464.094
where: short stacking energy: -179.883
Base-Backbone interact. energy: -0.414
local terms energy: -171.620285
where:
bonds (distance) C4'-P energy: -28.791
bonds (distance) P-C4' energy: -31.791
flat angles C4'-P-C4' energy: -32.944
flat angles P-C4'-P energy: -26.383
tors. eta vs tors. theta energy: -51.711
Dist. restrs. and SS energy: 0.254 (S_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: 289
Temperature: 1.000000
Total energy: -623.305268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.305268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.581588 (E_RNA)
where:
Base-Base interactions energy: -453.167
where: short stacking energy: -172.848
Base-Backbone interact. energy: -0.238
local terms energy: -170.871476
where:
bonds (distance) C4'-P energy: -27.316
bonds (distance) P-C4' energy: -31.152
flat angles C4'-P-C4' energy: -37.778
flat angles P-C4'-P energy: -23.181
tors. eta vs tors. theta energy: -51.445
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -621.021110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.021110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.126130 (E_RNA)
where:
Base-Base interactions energy: -451.368
where: short stacking energy: -166.995
Base-Backbone interact. energy: -0.216
local terms energy: -169.542214
where:
bonds (distance) C4'-P energy: -27.238
bonds (distance) P-C4' energy: -29.747
flat angles C4'-P-C4' energy: -35.918
flat angles P-C4'-P energy: -24.584
tors. eta vs tors. theta energy: -52.055
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -575.945636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.945636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.841700 (E_RNA)
where:
Base-Base interactions energy: -435.441
where: short stacking energy: -168.531
Base-Backbone interact. energy: 0.528
local terms energy: -141.929168
where:
bonds (distance) C4'-P energy: -26.339
bonds (distance) P-C4' energy: -30.471
flat angles C4'-P-C4' energy: -30.676
flat angles P-C4'-P energy: -13.530
tors. eta vs tors. theta energy: -40.913
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -573.370185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.370185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.909624 (E_RNA)
where:
Base-Base interactions energy: -421.793
where: short stacking energy: -163.996
Base-Backbone interact. energy: 2.330
local terms energy: -154.446585
where:
bonds (distance) C4'-P energy: -28.670
bonds (distance) P-C4' energy: -23.101
flat angles C4'-P-C4' energy: -32.761
flat angles P-C4'-P energy: -24.647
tors. eta vs tors. theta energy: -45.268
Dist. restrs. and SS energy: 0.539 (S_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: -570.364222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.364222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.993677 (E_RNA)
where:
Base-Base interactions energy: -418.672
where: short stacking energy: -150.836
Base-Backbone interact. energy: -0.033
local terms energy: -152.288710
where:
bonds (distance) C4'-P energy: -23.703
bonds (distance) P-C4' energy: -27.180
flat angles C4'-P-C4' energy: -33.893
flat angles P-C4'-P energy: -24.524
tors. eta vs tors. theta energy: -42.989
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -562.025909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.025909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.324186 (E_RNA)
where:
Base-Base interactions energy: -425.302
where: short stacking energy: -158.482
Base-Backbone interact. energy: -0.435
local terms energy: -136.587225
where:
bonds (distance) C4'-P energy: -13.945
bonds (distance) P-C4' energy: -26.028
flat angles C4'-P-C4' energy: -33.482
flat angles P-C4'-P energy: -20.202
tors. eta vs tors. theta energy: -42.930
Dist. restrs. and SS energy: 0.298 (S_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: 289
Temperature: 1.300000
Total energy: -557.604822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.604822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.248608 (E_RNA)
where:
Base-Base interactions energy: -411.528
where: short stacking energy: -152.534
Base-Backbone interact. energy: -0.400
local terms energy: -146.320097
where:
bonds (distance) C4'-P energy: -29.381
bonds (distance) P-C4' energy: -22.648
flat angles C4'-P-C4' energy: -34.655
flat angles P-C4'-P energy: -16.460
tors. eta vs tors. theta energy: -43.175
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -526.024766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.024766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.705684 (E_RNA)
where:
Base-Base interactions energy: -400.676
where: short stacking energy: -151.100
Base-Backbone interact. energy: 3.148
local terms energy: -130.734690
where:
bonds (distance) C4'-P energy: -21.625
bonds (distance) P-C4' energy: -24.694
flat angles C4'-P-C4' energy: -26.357
flat angles P-C4'-P energy: -16.405
tors. eta vs tors. theta energy: -41.653
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -645.801445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.801445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.157922 (E_RNA)
where:
Base-Base interactions energy: -471.850
where: short stacking energy: -181.640
Base-Backbone interact. energy: -0.002
local terms energy: -174.306518
where:
bonds (distance) C4'-P energy: -31.602
bonds (distance) P-C4' energy: -30.147
flat angles C4'-P-C4' energy: -36.809
flat angles P-C4'-P energy: -22.696
tors. eta vs tors. theta energy: -53.052
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -634.785442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.785442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.081774 (E_RNA)
where:
Base-Base interactions energy: -472.274
where: short stacking energy: -180.210
Base-Backbone interact. energy: -0.217
local terms energy: -162.590676
where:
bonds (distance) C4'-P energy: -27.049
bonds (distance) P-C4' energy: -24.876
flat angles C4'-P-C4' energy: -36.040
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -52.572
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -617.356868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.356868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.502626 (E_RNA)
where:
Base-Base interactions energy: -460.117
where: short stacking energy: -172.427
Base-Backbone interact. energy: -0.216
local terms energy: -157.169151
where:
bonds (distance) C4'-P energy: -24.196
bonds (distance) P-C4' energy: -28.426
flat angles C4'-P-C4' energy: -30.912
flat angles P-C4'-P energy: -23.797
tors. eta vs tors. theta energy: -49.838
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -620.582699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.582699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.876592 (E_RNA)
where:
Base-Base interactions energy: -455.842
where: short stacking energy: -168.491
Base-Backbone interact. energy: -0.279
local terms energy: -166.703550
where:
bonds (distance) C4'-P energy: -30.914
bonds (distance) P-C4' energy: -25.297
flat angles C4'-P-C4' energy: -32.499
flat angles P-C4'-P energy: -24.366
tors. eta vs tors. theta energy: -53.628
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -583.124962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.124962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.349629 (E_RNA)
where:
Base-Base interactions energy: -442.555
where: short stacking energy: -161.749
Base-Backbone interact. energy: 5.753
local terms energy: -146.547771
where:
bonds (distance) C4'-P energy: -26.325
bonds (distance) P-C4' energy: -27.904
flat angles C4'-P-C4' energy: -25.114
flat angles P-C4'-P energy: -23.326
tors. eta vs tors. theta energy: -43.879
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -569.141091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.141091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.543069 (E_RNA)
where:
Base-Base interactions energy: -419.820
where: short stacking energy: -154.427
Base-Backbone interact. energy: 0.214
local terms energy: -150.936760
where:
bonds (distance) C4'-P energy: -22.792
bonds (distance) P-C4' energy: -27.953
flat angles C4'-P-C4' energy: -33.121
flat angles P-C4'-P energy: -23.779
tors. eta vs tors. theta energy: -43.291
Dist. restrs. and SS energy: 1.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -570.626064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.626064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.045862 (E_RNA)
where:
Base-Base interactions energy: -431.375
where: short stacking energy: -155.612
Base-Backbone interact. energy: 0.238
local terms energy: -139.908603
where:
bonds (distance) C4'-P energy: -20.721
bonds (distance) P-C4' energy: -23.197
flat angles C4'-P-C4' energy: -28.022
flat angles P-C4'-P energy: -26.972
tors. eta vs tors. theta energy: -40.997
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -545.813350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.813350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.605413 (E_RNA)
where:
Base-Base interactions energy: -406.708
where: short stacking energy: -148.022
Base-Backbone interact. energy: 2.590
local terms energy: -142.487296
where:
bonds (distance) C4'-P energy: -30.082
bonds (distance) P-C4' energy: -15.152
flat angles C4'-P-C4' energy: -31.632
flat angles P-C4'-P energy: -23.441
tors. eta vs tors. theta energy: -42.180
Dist. restrs. and SS energy: 0.792 (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: 290
Temperature: 1.300000
Total energy: -536.509004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.509004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.073055 (E_RNA)
where:
Base-Base interactions energy: -404.238
where: short stacking energy: -148.514
Base-Backbone interact. energy: -0.746
local terms energy: -132.917472
where:
bonds (distance) C4'-P energy: -18.887
bonds (distance) P-C4' energy: -23.178
flat angles C4'-P-C4' energy: -29.732
flat angles P-C4'-P energy: -20.043
tors. eta vs tors. theta energy: -41.078
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -516.373324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.373324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.230517 (E_RNA)
where:
Base-Base interactions energy: -395.611
where: short stacking energy: -146.297
Base-Backbone interact. energy: 2.631
local terms energy: -124.251187
where:
bonds (distance) C4'-P energy: -21.751
bonds (distance) P-C4' energy: -9.707
flat angles C4'-P-C4' energy: -30.070
flat angles P-C4'-P energy: -21.205
tors. eta vs tors. theta energy: -41.519
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -633.768165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.768165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.243360 (E_RNA)
where:
Base-Base interactions energy: -464.917
where: short stacking energy: -178.535
Base-Backbone interact. energy: -0.007
local terms energy: -169.320023
where:
bonds (distance) C4'-P energy: -29.336
bonds (distance) P-C4' energy: -27.649
flat angles C4'-P-C4' energy: -35.424
flat angles P-C4'-P energy: -26.481
tors. eta vs tors. theta energy: -50.430
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -629.412923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.412923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.663905 (E_RNA)
where:
Base-Base interactions energy: -456.429
where: short stacking energy: -177.285
Base-Backbone interact. energy: -0.010
local terms energy: -173.224321
where:
bonds (distance) C4'-P energy: -33.419
bonds (distance) P-C4' energy: -27.650
flat angles C4'-P-C4' energy: -31.758
flat angles P-C4'-P energy: -28.047
tors. eta vs tors. theta energy: -52.351
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -611.275080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.275080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.628124 (E_RNA)
where:
Base-Base interactions energy: -450.134
where: short stacking energy: -169.850
Base-Backbone interact. energy: -0.464
local terms energy: -161.030245
where:
bonds (distance) C4'-P energy: -25.046
bonds (distance) P-C4' energy: -31.563
flat angles C4'-P-C4' energy: -31.627
flat angles P-C4'-P energy: -21.183
tors. eta vs tors. theta energy: -51.612
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -607.260838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.260838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.668716 (E_RNA)
where:
Base-Base interactions energy: -452.306
where: short stacking energy: -169.680
Base-Backbone interact. energy: -0.002
local terms energy: -155.828766
where:
bonds (distance) C4'-P energy: -20.878
bonds (distance) P-C4' energy: -21.700
flat angles C4'-P-C4' energy: -33.122
flat angles P-C4'-P energy: -26.339
tors. eta vs tors. theta energy: -53.790
Dist. restrs. and SS energy: 0.408 (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: 9
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -578.353115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.353115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.814191 (E_RNA)
where:
Base-Base interactions energy: -429.499
where: short stacking energy: -156.528
Base-Backbone interact. energy: 1.222
local terms energy: -150.536923
where:
bonds (distance) C4'-P energy: -25.865
bonds (distance) P-C4' energy: -24.446
flat angles C4'-P-C4' energy: -35.480
flat angles P-C4'-P energy: -22.114
tors. eta vs tors. theta energy: -42.632
Dist. restrs. and SS energy: 0.461 (S_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: 291
Temperature: 1.150000
Total energy: -560.864815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.864815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.365855 (E_RNA)
where:
Base-Base interactions energy: -428.237
where: short stacking energy: -163.066
Base-Backbone interact. energy: 1.638
local terms energy: -134.766979
where:
bonds (distance) C4'-P energy: -9.060
bonds (distance) P-C4' energy: -32.319
flat angles C4'-P-C4' energy: -29.884
flat angles P-C4'-P energy: -23.840
tors. eta vs tors. theta energy: -39.664
Dist. restrs. and SS energy: 0.501 (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: 6
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -558.357612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.357612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.426347 (E_RNA)
where:
Base-Base interactions energy: -402.493
where: short stacking energy: -147.866
Base-Backbone interact. energy: -0.483
local terms energy: -157.449929
where:
bonds (distance) C4'-P energy: -29.647
bonds (distance) P-C4' energy: -32.121
flat angles C4'-P-C4' energy: -31.337
flat angles P-C4'-P energy: -21.615
tors. eta vs tors. theta energy: -42.730
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -559.649973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.649973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.225522 (E_RNA)
where:
Base-Base interactions energy: -412.292
where: short stacking energy: -149.527
Base-Backbone interact. energy: 2.573
local terms energy: -150.506198
where:
bonds (distance) C4'-P energy: -26.589
bonds (distance) P-C4' energy: -23.474
flat angles C4'-P-C4' energy: -30.068
flat angles P-C4'-P energy: -27.464
tors. eta vs tors. theta energy: -42.911
Dist. restrs. and SS energy: 0.576 (S_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: 291
Temperature: 1.300000
Total energy: -539.568438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.568438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.506563 (E_RNA)
where:
Base-Base interactions energy: -406.284
where: short stacking energy: -147.932
Base-Backbone interact. energy: 3.161
local terms energy: -137.382693
where:
bonds (distance) C4'-P energy: -19.480
bonds (distance) P-C4' energy: -32.645
flat angles C4'-P-C4' energy: -28.321
flat angles P-C4'-P energy: -17.513
tors. eta vs tors. theta energy: -39.424
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -506.577400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.577400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.504633 (E_RNA)
where:
Base-Base interactions energy: -384.883
where: short stacking energy: -142.979
Base-Backbone interact. energy: 0.553
local terms energy: -126.174367
where:
bonds (distance) C4'-P energy: -22.824
bonds (distance) P-C4' energy: -21.542
flat angles C4'-P-C4' energy: -27.577
flat angles P-C4'-P energy: -15.841
tors. eta vs tors. theta energy: -38.390
Dist. restrs. and SS energy: 3.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -626.859102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.859102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.950314 (E_RNA)
where:
Base-Base interactions energy: -465.539
where: short stacking energy: -178.757
Base-Backbone interact. energy: -0.022
local terms energy: -161.389615
where:
bonds (distance) C4'-P energy: -29.730
bonds (distance) P-C4' energy: -30.920
flat angles C4'-P-C4' energy: -27.122
flat angles P-C4'-P energy: -23.907
tors. eta vs tors. theta energy: -49.711
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -629.712554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.712554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.076131 (E_RNA)
where:
Base-Base interactions energy: -464.493
where: short stacking energy: -179.013
Base-Backbone interact. energy: -0.001
local terms energy: -165.581619
where:
bonds (distance) C4'-P energy: -21.246
bonds (distance) P-C4' energy: -32.413
flat angles C4'-P-C4' energy: -31.882
flat angles P-C4'-P energy: -27.040
tors. eta vs tors. theta energy: -53.000
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -616.302724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.302724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.607554 (E_RNA)
where:
Base-Base interactions energy: -456.474
where: short stacking energy: -173.316
Base-Backbone interact. energy: -0.006
local terms energy: -160.270579
where:
bonds (distance) C4'-P energy: -21.508
bonds (distance) P-C4' energy: -27.413
flat angles C4'-P-C4' energy: -33.058
flat angles P-C4'-P energy: -25.179
tors. eta vs tors. theta energy: -53.113
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -622.971661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.971661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.222438 (E_RNA)
where:
Base-Base interactions energy: -449.556
where: short stacking energy: -168.000
Base-Backbone interact. energy: -0.008
local terms energy: -173.658632
where:
bonds (distance) C4'-P energy: -30.228
bonds (distance) P-C4' energy: -30.623
flat angles C4'-P-C4' energy: -36.290
flat angles P-C4'-P energy: -25.486
tors. eta vs tors. theta energy: -51.032
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -584.275638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.275638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.559380 (E_RNA)
where:
Base-Base interactions energy: -435.666
where: short stacking energy: -158.631
Base-Backbone interact. energy: -0.031
local terms energy: -148.861855
where:
bonds (distance) C4'-P energy: -25.176
bonds (distance) P-C4' energy: -30.191
flat angles C4'-P-C4' energy: -29.392
flat angles P-C4'-P energy: -21.292
tors. eta vs tors. theta energy: -42.811
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -568.151334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.151334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.688826 (E_RNA)
where:
Base-Base interactions energy: -427.407
where: short stacking energy: -156.913
Base-Backbone interact. energy: 0.291
local terms energy: -141.572168
where:
bonds (distance) C4'-P energy: -26.895
bonds (distance) P-C4' energy: -19.817
flat angles C4'-P-C4' energy: -32.011
flat angles P-C4'-P energy: -20.869
tors. eta vs tors. theta energy: -41.980
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -563.916063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.916063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.397320 (E_RNA)
where:
Base-Base interactions energy: -416.159
where: short stacking energy: -157.896
Base-Backbone interact. energy: -0.722
local terms energy: -148.945153
where:
bonds (distance) C4'-P energy: -24.290
bonds (distance) P-C4' energy: -24.219
flat angles C4'-P-C4' energy: -30.622
flat angles P-C4'-P energy: -26.226
tors. eta vs tors. theta energy: -43.589
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -540.772710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.772710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.778554 (E_RNA)
where:
Base-Base interactions energy: -410.924
where: short stacking energy: -156.212
Base-Backbone interact. energy: -0.706
local terms energy: -131.148625
where:
bonds (distance) C4'-P energy: -18.130
bonds (distance) P-C4' energy: -25.597
flat angles C4'-P-C4' energy: -23.637
flat angles P-C4'-P energy: -22.447
tors. eta vs tors. theta energy: -41.338
Dist. restrs. and SS energy: 2.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -524.111018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.111018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.557611 (E_RNA)
where:
Base-Base interactions energy: -384.844
where: short stacking energy: -150.210
Base-Backbone interact. energy: 1.298
local terms energy: -142.011840
where:
bonds (distance) C4'-P energy: -21.433
bonds (distance) P-C4' energy: -27.544
flat angles C4'-P-C4' energy: -29.888
flat angles P-C4'-P energy: -18.479
tors. eta vs tors. theta energy: -44.668
Dist. restrs. and SS energy: 1.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -544.639481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.639481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.527908 (E_RNA)
where:
Base-Base interactions energy: -407.064
where: short stacking energy: -155.557
Base-Backbone interact. energy: 3.369
local terms energy: -142.437257
where:
bonds (distance) C4'-P energy: -18.271
bonds (distance) P-C4' energy: -23.655
flat angles C4'-P-C4' energy: -31.648
flat angles P-C4'-P energy: -24.120
tors. eta vs tors. theta energy: -44.743
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -630.704611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.704611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.916940 (E_RNA)
where:
Base-Base interactions energy: -477.806
where: short stacking energy: -181.799
Base-Backbone interact. energy: -0.007
local terms energy: -153.103200
where:
bonds (distance) C4'-P energy: -25.513
bonds (distance) P-C4' energy: -20.122
flat angles C4'-P-C4' energy: -30.503
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -53.157
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -626.818220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.818220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.089910 (E_RNA)
where:
Base-Base interactions energy: -458.448
where: short stacking energy: -175.408
Base-Backbone interact. energy: -0.000
local terms energy: -169.456762
where:
bonds (distance) C4'-P energy: -27.330
bonds (distance) P-C4' energy: -30.373
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -27.740
tors. eta vs tors. theta energy: -51.514
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -621.230269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.230269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.333645 (E_RNA)
where:
Base-Base interactions energy: -462.247
where: short stacking energy: -174.727
Base-Backbone interact. energy: -0.003
local terms energy: -159.083282
where:
bonds (distance) C4'-P energy: -30.624
bonds (distance) P-C4' energy: -23.522
flat angles C4'-P-C4' energy: -29.664
flat angles P-C4'-P energy: -22.735
tors. eta vs tors. theta energy: -52.538
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -605.102818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.102818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.635276 (E_RNA)
where:
Base-Base interactions energy: -453.456
where: short stacking energy: -172.119
Base-Backbone interact. energy: -0.124
local terms energy: -152.056068
where:
bonds (distance) C4'-P energy: -23.909
bonds (distance) P-C4' energy: -24.165
flat angles C4'-P-C4' energy: -32.214
flat angles P-C4'-P energy: -20.944
tors. eta vs tors. theta energy: -50.824
Dist. restrs. and SS energy: 0.532 (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: 10
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -573.594329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.594329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.362580 (E_RNA)
where:
Base-Base interactions energy: -427.288
where: short stacking energy: -154.728
Base-Backbone interact. energy: 0.604
local terms energy: -147.678261
where:
bonds (distance) C4'-P energy: -16.943
bonds (distance) P-C4' energy: -32.405
flat angles C4'-P-C4' energy: -30.509
flat angles P-C4'-P energy: -25.096
tors. eta vs tors. theta energy: -42.725
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -567.492916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.492916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.971164 (E_RNA)
where:
Base-Base interactions energy: -436.253
where: short stacking energy: -157.109
Base-Backbone interact. energy: 2.623
local terms energy: -134.341181
where:
bonds (distance) C4'-P energy: -13.914
bonds (distance) P-C4' energy: -27.246
flat angles C4'-P-C4' energy: -30.692
flat angles P-C4'-P energy: -22.261
tors. eta vs tors. theta energy: -40.228
Dist. restrs. and SS energy: 0.478 (S_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: 293
Temperature: 1.200000
Total energy: -559.197859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.197859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.542372 (E_RNA)
where:
Base-Base interactions energy: -414.977
where: short stacking energy: -151.234
Base-Backbone interact. energy: -0.476
local terms energy: -144.089022
where:
bonds (distance) C4'-P energy: -20.704
bonds (distance) P-C4' energy: -26.935
flat angles C4'-P-C4' energy: -31.665
flat angles P-C4'-P energy: -23.116
tors. eta vs tors. theta energy: -41.668
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -524.870790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.870790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.238996 (E_RNA)
where:
Base-Base interactions energy: -389.803
where: short stacking energy: -142.917
Base-Backbone interact. energy: -0.838
local terms energy: -134.598606
where:
bonds (distance) C4'-P energy: -24.031
bonds (distance) P-C4' energy: -24.221
flat angles C4'-P-C4' energy: -22.835
flat angles P-C4'-P energy: -20.699
tors. eta vs tors. theta energy: -42.813
Dist. restrs. and SS energy: 0.368 (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: 6
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -544.405038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.405038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.532760 (E_RNA)
where:
Base-Base interactions energy: -412.679
where: short stacking energy: -151.942
Base-Backbone interact. energy: -0.631
local terms energy: -132.222823
where:
bonds (distance) C4'-P energy: -22.647
bonds (distance) P-C4' energy: -28.360
flat angles C4'-P-C4' energy: -29.250
flat angles P-C4'-P energy: -14.842
tors. eta vs tors. theta energy: -37.123
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -538.796772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.796772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.217040 (E_RNA)
where:
Base-Base interactions energy: -407.030
where: short stacking energy: -151.556
Base-Backbone interact. energy: -0.345
local terms energy: -131.882071
where:
bonds (distance) C4'-P energy: -12.545
bonds (distance) P-C4' energy: -24.363
flat angles C4'-P-C4' energy: -30.288
flat angles P-C4'-P energy: -22.114
tors. eta vs tors. theta energy: -42.572
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -635.211640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.211640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.477878 (E_RNA)
where:
Base-Base interactions energy: -471.915
where: short stacking energy: -185.080
Base-Backbone interact. energy: -0.043
local terms energy: -164.131294
where:
bonds (distance) C4'-P energy: -32.565
bonds (distance) P-C4' energy: -28.112
flat angles C4'-P-C4' energy: -25.490
flat angles P-C4'-P energy: -25.027
tors. eta vs tors. theta energy: -52.937
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -627.540093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.540093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.648576 (E_RNA)
where:
Base-Base interactions energy: -466.772
where: short stacking energy: -173.271
Base-Backbone interact. energy: -0.713
local terms energy: -160.164140
where:
bonds (distance) C4'-P energy: -32.092
bonds (distance) P-C4' energy: -21.034
flat angles C4'-P-C4' energy: -32.332
flat angles P-C4'-P energy: -22.746
tors. eta vs tors. theta energy: -51.960
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -625.772769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.772769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.386396 (E_RNA)
where:
Base-Base interactions energy: -458.039
where: short stacking energy: -177.102
Base-Backbone interact. energy: -0.212
local terms energy: -168.634260
where:
bonds (distance) C4'-P energy: -24.168
bonds (distance) P-C4' energy: -33.812
flat angles C4'-P-C4' energy: -33.947
flat angles P-C4'-P energy: -25.676
tors. eta vs tors. theta energy: -51.032
Dist. restrs. and SS energy: 0.614 (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: 2
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -619.630665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.630665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.272304 (E_RNA)
where:
Base-Base interactions energy: -457.192
where: short stacking energy: -175.163
Base-Backbone interact. energy: 0.027
local terms energy: -163.106681
where:
bonds (distance) C4'-P energy: -25.284
bonds (distance) P-C4' energy: -27.267
flat angles C4'-P-C4' energy: -33.705
flat angles P-C4'-P energy: -24.085
tors. eta vs tors. theta energy: -52.766
Dist. restrs. and SS energy: 0.642 (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: 10
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -574.411710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.411710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.961040 (E_RNA)
where:
Base-Base interactions energy: -422.172
where: short stacking energy: -154.882
Base-Backbone interact. energy: -0.747
local terms energy: -152.041477
where:
bonds (distance) C4'-P energy: -21.414
bonds (distance) P-C4' energy: -32.942
flat angles C4'-P-C4' energy: -32.022
flat angles P-C4'-P energy: -20.467
tors. eta vs tors. theta energy: -45.196
Dist. restrs. and SS energy: 0.549 (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: 7
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -569.569762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.569762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.922154 (E_RNA)
where:
Base-Base interactions energy: -419.238
where: short stacking energy: -147.180
Base-Backbone interact. energy: 2.006
local terms energy: -152.690676
where:
bonds (distance) C4'-P energy: -30.621
bonds (distance) P-C4' energy: -30.437
flat angles C4'-P-C4' energy: -36.676
flat angles P-C4'-P energy: -15.559
tors. eta vs tors. theta energy: -39.398
Dist. restrs. and SS energy: 0.352 (S_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: 294
Temperature: 1.200000
Total energy: -560.759163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.759163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.483811 (E_RNA)
where:
Base-Base interactions energy: -415.422
where: short stacking energy: -159.455
Base-Backbone interact. energy: 2.363
local terms energy: -148.425454
where:
bonds (distance) C4'-P energy: -24.515
bonds (distance) P-C4' energy: -27.977
flat angles C4'-P-C4' energy: -27.666
flat angles P-C4'-P energy: -24.585
tors. eta vs tors. theta energy: -43.682
Dist. restrs. and SS energy: 0.725 (S_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: 294
Temperature: 1.250000
Total energy: -532.541699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.541699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.015373 (E_RNA)
where:
Base-Base interactions energy: -384.446
where: short stacking energy: -143.276
Base-Backbone interact. energy: -0.405
local terms energy: -149.164305
where:
bonds (distance) C4'-P energy: -29.208
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -30.356
flat angles P-C4'-P energy: -19.323
tors. eta vs tors. theta energy: -41.941
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -530.456134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.456134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.292546 (E_RNA)
where:
Base-Base interactions energy: -405.531
where: short stacking energy: -145.391
Base-Backbone interact. energy: 0.464
local terms energy: -126.225725
where:
bonds (distance) C4'-P energy: -23.706
bonds (distance) P-C4' energy: -24.435
flat angles C4'-P-C4' energy: -22.911
flat angles P-C4'-P energy: -13.416
tors. eta vs tors. theta energy: -41.757
Dist. restrs. and SS energy: 0.836 (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: 6
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -527.774211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.774211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.949647 (E_RNA)
where:
Base-Base interactions energy: -392.100
where: short stacking energy: -146.481
Base-Backbone interact. energy: 0.162
local terms energy: -138.011242
where:
bonds (distance) C4'-P energy: -17.918
bonds (distance) P-C4' energy: -26.543
flat angles C4'-P-C4' energy: -31.059
flat angles P-C4'-P energy: -22.683
tors. eta vs tors. theta energy: -39.808
Dist. restrs. and SS energy: 2.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -634.504654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.504654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.642589 (E_RNA)
where:
Base-Base interactions energy: -465.722
where: short stacking energy: -176.071
Base-Backbone interact. energy: -0.001
local terms energy: -168.949287
where:
bonds (distance) C4'-P energy: -24.040
bonds (distance) P-C4' energy: -34.813
flat angles C4'-P-C4' energy: -32.534
flat angles P-C4'-P energy: -25.293
tors. eta vs tors. theta energy: -52.269
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -637.156187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.156187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.315062 (E_RNA)
where:
Base-Base interactions energy: -462.712
where: short stacking energy: -177.496
Base-Backbone interact. energy: -0.168
local terms energy: -175.522702
where:
bonds (distance) C4'-P energy: -27.772
bonds (distance) P-C4' energy: -32.788
flat angles C4'-P-C4' energy: -34.770
flat angles P-C4'-P energy: -27.399
tors. eta vs tors. theta energy: -52.793
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -620.074549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.074549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.291718 (E_RNA)
where:
Base-Base interactions energy: -456.324
where: short stacking energy: -170.058
Base-Backbone interact. energy: -0.019
local terms energy: -164.163788
where:
bonds (distance) C4'-P energy: -21.868
bonds (distance) P-C4' energy: -34.154
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -26.089
tors. eta vs tors. theta energy: -50.991
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -615.921156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.921156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.234931 (E_RNA)
where:
Base-Base interactions energy: -440.464
where: short stacking energy: -166.127
Base-Backbone interact. energy: -0.160
local terms energy: -175.610505
where:
bonds (distance) C4'-P energy: -28.761
bonds (distance) P-C4' energy: -33.726
flat angles C4'-P-C4' energy: -32.504
flat angles P-C4'-P energy: -27.856
tors. eta vs tors. theta energy: -52.763
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -584.599847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.599847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.123244 (E_RNA)
where:
Base-Base interactions energy: -431.171
where: short stacking energy: -163.602
Base-Backbone interact. energy: -0.397
local terms energy: -153.555091
where:
bonds (distance) C4'-P energy: -29.572
bonds (distance) P-C4' energy: -22.481
flat angles C4'-P-C4' energy: -32.872
flat angles P-C4'-P energy: -22.556
tors. eta vs tors. theta energy: -46.074
Dist. restrs. and SS energy: 0.523 (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: 7
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -576.287422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.287422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.851071 (E_RNA)
where:
Base-Base interactions energy: -423.461
where: short stacking energy: -156.668
Base-Backbone interact. energy: 0.640
local terms energy: -155.247310
where:
bonds (distance) C4'-P energy: -24.837
bonds (distance) P-C4' energy: -26.997
flat angles C4'-P-C4' energy: -34.117
flat angles P-C4'-P energy: -28.273
tors. eta vs tors. theta energy: -41.024
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -553.848893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.848893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.431671 (E_RNA)
where:
Base-Base interactions energy: -412.689
where: short stacking energy: -151.300
Base-Backbone interact. energy: 2.526
local terms energy: -144.268848
where:
bonds (distance) C4'-P energy: -24.112
bonds (distance) P-C4' energy: -27.443
flat angles C4'-P-C4' energy: -29.787
flat angles P-C4'-P energy: -20.415
tors. eta vs tors. theta energy: -42.512
Dist. restrs. and SS energy: 0.583 (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: 3
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -551.504225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.504225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.684916 (E_RNA)
where:
Base-Base interactions energy: -415.820
where: short stacking energy: -147.959
Base-Backbone interact. energy: -0.309
local terms energy: -137.561840
where:
bonds (distance) C4'-P energy: -21.260
bonds (distance) P-C4' energy: -20.933
flat angles C4'-P-C4' energy: -30.194
flat angles P-C4'-P energy: -22.419
tors. eta vs tors. theta energy: -42.756
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -537.199623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.199623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.871660 (E_RNA)
where:
Base-Base interactions energy: -396.603
where: short stacking energy: -145.670
Base-Backbone interact. energy: -0.200
local terms energy: -142.068617
where:
bonds (distance) C4'-P energy: -20.916
bonds (distance) P-C4' energy: -23.076
flat angles C4'-P-C4' energy: -35.574
flat angles P-C4'-P energy: -19.804
tors. eta vs tors. theta energy: -42.699
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -522.608607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.608607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.245350 (E_RNA)
where:
Base-Base interactions energy: -394.803
where: short stacking energy: -138.221
Base-Backbone interact. energy: 0.357
local terms energy: -128.798714
where:
bonds (distance) C4'-P energy: -22.705
bonds (distance) P-C4' energy: -22.769
flat angles C4'-P-C4' energy: -24.867
flat angles P-C4'-P energy: -22.339
tors. eta vs tors. theta energy: -36.118
Dist. restrs. and SS energy: 0.637 (S_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: 296
Temperature: 0.900000
Total energy: -646.824690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.824690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.854698 (E_RNA)
where:
Base-Base interactions energy: -471.717
where: short stacking energy: -185.813
Base-Backbone interact. energy: -0.325
local terms energy: -174.812132
where:
bonds (distance) C4'-P energy: -31.304
bonds (distance) P-C4' energy: -24.892
flat angles C4'-P-C4' energy: -35.962
flat angles P-C4'-P energy: -27.735
tors. eta vs tors. theta energy: -54.919
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -630.711553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.711553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.886408 (E_RNA)
where:
Base-Base interactions energy: -466.268
where: short stacking energy: -179.474
Base-Backbone interact. energy: -0.000
local terms energy: -164.617566
where:
bonds (distance) C4'-P energy: -25.869
bonds (distance) P-C4' energy: -30.749
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -53.128
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -621.649535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.649535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.086682 (E_RNA)
where:
Base-Base interactions energy: -454.116
where: short stacking energy: -175.467
Base-Backbone interact. energy: -0.226
local terms energy: -167.743755
where:
bonds (distance) C4'-P energy: -25.462
bonds (distance) P-C4' energy: -28.269
flat angles C4'-P-C4' energy: -32.015
flat angles P-C4'-P energy: -29.157
tors. eta vs tors. theta energy: -52.840
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -609.192508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.192508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.377242 (E_RNA)
where:
Base-Base interactions energy: -450.468
where: short stacking energy: -171.775
Base-Backbone interact. energy: -0.156
local terms energy: -158.752763
where:
bonds (distance) C4'-P energy: -26.808
bonds (distance) P-C4' energy: -20.771
flat angles C4'-P-C4' energy: -32.072
flat angles P-C4'-P energy: -26.237
tors. eta vs tors. theta energy: -52.865
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -587.547865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.547865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.985171 (E_RNA)
where:
Base-Base interactions energy: -439.241
where: short stacking energy: -161.652
Base-Backbone interact. energy: -0.326
local terms energy: -148.603663
where:
bonds (distance) C4'-P energy: -30.613
bonds (distance) P-C4' energy: -29.310
flat angles C4'-P-C4' energy: -29.449
flat angles P-C4'-P energy: -17.802
tors. eta vs tors. theta energy: -41.429
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -583.734294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.734294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.079050 (E_RNA)
where:
Base-Base interactions energy: -438.504
where: short stacking energy: -162.712
Base-Backbone interact. energy: -0.780
local terms energy: -144.794655
where:
bonds (distance) C4'-P energy: -26.440
bonds (distance) P-C4' energy: -25.447
flat angles C4'-P-C4' energy: -32.661
flat angles P-C4'-P energy: -19.347
tors. eta vs tors. theta energy: -40.899
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -566.910516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.910516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.361259 (E_RNA)
where:
Base-Base interactions energy: -426.613
where: short stacking energy: -159.764
Base-Backbone interact. energy: 0.534
local terms energy: -141.282775
where:
bonds (distance) C4'-P energy: -24.134
bonds (distance) P-C4' energy: -26.220
flat angles C4'-P-C4' energy: -26.654
flat angles P-C4'-P energy: -20.097
tors. eta vs tors. theta energy: -44.178
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -553.103123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.103123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.655165 (E_RNA)
where:
Base-Base interactions energy: -424.782
where: short stacking energy: -157.383
Base-Backbone interact. energy: 3.536
local terms energy: -133.408478
where:
bonds (distance) C4'-P energy: -28.924
bonds (distance) P-C4' energy: -23.037
flat angles C4'-P-C4' energy: -22.227
flat angles P-C4'-P energy: -17.932
tors. eta vs tors. theta energy: -41.289
Dist. restrs. and SS energy: 1.552 (S_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: 296
Temperature: 1.300000
Total energy: -533.439860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.439860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.499796 (E_RNA)
where:
Base-Base interactions energy: -402.708
where: short stacking energy: -150.728
Base-Backbone interact. energy: -1.576
local terms energy: -132.215558
where:
bonds (distance) C4'-P energy: -24.004
bonds (distance) P-C4' energy: -21.648
flat angles C4'-P-C4' energy: -29.045
flat angles P-C4'-P energy: -12.641
tors. eta vs tors. theta energy: -44.878
Dist. restrs. and SS energy: 3.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -512.049305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.049305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.283027 (E_RNA)
where:
Base-Base interactions energy: -385.031
where: short stacking energy: -142.208
Base-Backbone interact. energy: 1.194
local terms energy: -129.446535
where:
bonds (distance) C4'-P energy: -21.380
bonds (distance) P-C4' energy: -23.675
flat angles C4'-P-C4' energy: -29.137
flat angles P-C4'-P energy: -16.936
tors. eta vs tors. theta energy: -38.319
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -641.095797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.095797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.131937 (E_RNA)
where:
Base-Base interactions energy: -464.633
where: short stacking energy: -173.320
Base-Backbone interact. energy: -0.000
local terms energy: -176.498760
where:
bonds (distance) C4'-P energy: -33.195
bonds (distance) P-C4' energy: -25.218
flat angles C4'-P-C4' energy: -35.733
flat angles P-C4'-P energy: -27.873
tors. eta vs tors. theta energy: -54.479
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -636.803730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.803730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.833808 (E_RNA)
where:
Base-Base interactions energy: -463.999
where: short stacking energy: -179.450
Base-Backbone interact. energy: -0.050
local terms energy: -172.784816
where:
bonds (distance) C4'-P energy: -29.252
bonds (distance) P-C4' energy: -30.747
flat angles C4'-P-C4' energy: -36.019
flat angles P-C4'-P energy: -25.436
tors. eta vs tors. theta energy: -51.331
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -629.445271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.445271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.649650 (E_RNA)
where:
Base-Base interactions energy: -463.273
where: short stacking energy: -179.630
Base-Backbone interact. energy: -0.186
local terms energy: -166.190081
where:
bonds (distance) C4'-P energy: -32.414
bonds (distance) P-C4' energy: -24.102
flat angles C4'-P-C4' energy: -31.753
flat angles P-C4'-P energy: -26.858
tors. eta vs tors. theta energy: -51.064
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -623.338043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.338043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.436475 (E_RNA)
where:
Base-Base interactions energy: -458.874
where: short stacking energy: -171.488
Base-Backbone interact. energy: -0.001
local terms energy: -164.561316
where:
bonds (distance) C4'-P energy: -25.285
bonds (distance) P-C4' energy: -29.186
flat angles C4'-P-C4' energy: -29.602
flat angles P-C4'-P energy: -26.884
tors. eta vs tors. theta energy: -53.604
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -581.509952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.509952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.027139 (E_RNA)
where:
Base-Base interactions energy: -430.784
where: short stacking energy: -162.423
Base-Backbone interact. energy: 1.126
local terms energy: -152.369292
where:
bonds (distance) C4'-P energy: -23.549
bonds (distance) P-C4' energy: -25.268
flat angles C4'-P-C4' energy: -33.666
flat angles P-C4'-P energy: -28.255
tors. eta vs tors. theta energy: -41.632
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -567.316325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.316325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.821514 (E_RNA)
where:
Base-Base interactions energy: -419.341
where: short stacking energy: -157.906
Base-Backbone interact. energy: 2.598
local terms energy: -151.078114
where:
bonds (distance) C4'-P energy: -28.917
bonds (distance) P-C4' energy: -29.276
flat angles C4'-P-C4' energy: -29.108
flat angles P-C4'-P energy: -21.729
tors. eta vs tors. theta energy: -42.049
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -564.289929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.289929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.004833 (E_RNA)
where:
Base-Base interactions energy: -419.277
where: short stacking energy: -152.365
Base-Backbone interact. energy: 1.109
local terms energy: -146.835980
where:
bonds (distance) C4'-P energy: -30.825
bonds (distance) P-C4' energy: -23.612
flat angles C4'-P-C4' energy: -32.370
flat angles P-C4'-P energy: -20.511
tors. eta vs tors. theta energy: -39.519
Dist. restrs. and SS energy: 0.715 (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: 1
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -539.183761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.183761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.513162 (E_RNA)
where:
Base-Base interactions energy: -397.621
where: short stacking energy: -148.148
Base-Backbone interact. energy: 1.906
local terms energy: -145.798402
where:
bonds (distance) C4'-P energy: -24.416
bonds (distance) P-C4' energy: -28.592
flat angles C4'-P-C4' energy: -27.406
flat angles P-C4'-P energy: -22.678
tors. eta vs tors. theta energy: -42.707
Dist. restrs. and SS energy: 2.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -539.145520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.145520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.613069 (E_RNA)
where:
Base-Base interactions energy: -402.683
where: short stacking energy: -143.998
Base-Backbone interact. energy: 1.950
local terms energy: -139.917056
where:
bonds (distance) C4'-P energy: -22.054
bonds (distance) P-C4' energy: -24.542
flat angles C4'-P-C4' energy: -30.828
flat angles P-C4'-P energy: -22.588
tors. eta vs tors. theta energy: -39.904
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -522.360060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.360060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.067987 (E_RNA)
where:
Base-Base interactions energy: -387.171
where: short stacking energy: -143.267
Base-Backbone interact. energy: -0.620
local terms energy: -136.276772
where:
bonds (distance) C4'-P energy: -16.243
bonds (distance) P-C4' energy: -26.630
flat angles C4'-P-C4' energy: -34.393
flat angles P-C4'-P energy: -17.225
tors. eta vs tors. theta energy: -41.786
Dist. restrs. and SS energy: 1.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -638.072866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.072866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.396277 (E_RNA)
where:
Base-Base interactions energy: -461.411
where: short stacking energy: -176.636
Base-Backbone interact. energy: -0.001
local terms energy: -176.984838
where:
bonds (distance) C4'-P energy: -31.092
bonds (distance) P-C4' energy: -31.971
flat angles C4'-P-C4' energy: -38.547
flat angles P-C4'-P energy: -22.336
tors. eta vs tors. theta energy: -53.039
Dist. restrs. and SS energy: 0.323 (S_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: 298
Temperature: 0.950000
Total energy: -633.479364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.479364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.806416 (E_RNA)
where:
Base-Base interactions energy: -472.362
where: short stacking energy: -182.021
Base-Backbone interact. energy: -0.167
local terms energy: -161.277430
where:
bonds (distance) C4'-P energy: -26.401
bonds (distance) P-C4' energy: -24.248
flat angles C4'-P-C4' energy: -32.904
flat angles P-C4'-P energy: -25.607
tors. eta vs tors. theta energy: -52.117
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -621.884338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.884338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.301089 (E_RNA)
where:
Base-Base interactions energy: -458.055
where: short stacking energy: -178.313
Base-Backbone interact. energy: -0.063
local terms energy: -164.182781
where:
bonds (distance) C4'-P energy: -28.336
bonds (distance) P-C4' energy: -27.153
flat angles C4'-P-C4' energy: -31.016
flat angles P-C4'-P energy: -25.809
tors. eta vs tors. theta energy: -51.868
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -613.703209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.703209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.903728 (E_RNA)
where:
Base-Base interactions energy: -453.062
where: short stacking energy: -172.950
Base-Backbone interact. energy: -0.288
local terms energy: -161.156340
where:
bonds (distance) C4'-P energy: -25.039
bonds (distance) P-C4' energy: -29.366
flat angles C4'-P-C4' energy: -30.461
flat angles P-C4'-P energy: -25.028
tors. eta vs tors. theta energy: -51.261
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -586.145221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.145221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.643602 (E_RNA)
where:
Base-Base interactions energy: -435.938
where: short stacking energy: -162.528
Base-Backbone interact. energy: 1.302
local terms energy: -152.007451
where:
bonds (distance) C4'-P energy: -22.655
bonds (distance) P-C4' energy: -31.069
flat angles C4'-P-C4' energy: -32.105
flat angles P-C4'-P energy: -25.543
tors. eta vs tors. theta energy: -40.635
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -566.617892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.617892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.502822 (E_RNA)
where:
Base-Base interactions energy: -425.766
where: short stacking energy: -160.036
Base-Backbone interact. energy: -0.820
local terms energy: -140.916757
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -26.491
flat angles C4'-P-C4' energy: -26.755
flat angles P-C4'-P energy: -22.411
tors. eta vs tors. theta energy: -38.280
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -558.804315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.804315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.541747 (E_RNA)
where:
Base-Base interactions energy: -417.014
where: short stacking energy: -156.450
Base-Backbone interact. energy: -0.237
local terms energy: -142.290975
where:
bonds (distance) C4'-P energy: -25.957
bonds (distance) P-C4' energy: -23.911
flat angles C4'-P-C4' energy: -29.304
flat angles P-C4'-P energy: -16.345
tors. eta vs tors. theta energy: -46.775
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -565.389169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.389169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.658174 (E_RNA)
where:
Base-Base interactions energy: -419.484
where: short stacking energy: -155.862
Base-Backbone interact. energy: -1.197
local terms energy: -145.977032
where:
bonds (distance) C4'-P energy: -30.094
bonds (distance) P-C4' energy: -20.519
flat angles C4'-P-C4' energy: -30.426
flat angles P-C4'-P energy: -22.570
tors. eta vs tors. theta energy: -42.367
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -536.225082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.225082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.510299 (E_RNA)
where:
Base-Base interactions energy: -394.969
where: short stacking energy: -139.696
Base-Backbone interact. energy: -0.114
local terms energy: -141.428048
where:
bonds (distance) C4'-P energy: -21.344
bonds (distance) P-C4' energy: -26.002
flat angles C4'-P-C4' energy: -29.565
flat angles P-C4'-P energy: -25.046
tors. eta vs tors. theta energy: -39.471
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -530.858892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.858892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.527134 (E_RNA)
where:
Base-Base interactions energy: -395.489
where: short stacking energy: -147.797
Base-Backbone interact. energy: 0.658
local terms energy: -136.696781
where:
bonds (distance) C4'-P energy: -19.686
bonds (distance) P-C4' energy: -23.284
flat angles C4'-P-C4' energy: -30.783
flat angles P-C4'-P energy: -16.959
tors. eta vs tors. theta energy: -45.985
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -640.941527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.941527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.198473 (E_RNA)
where:
Base-Base interactions energy: -461.961
where: short stacking energy: -177.197
Base-Backbone interact. energy: -0.439
local terms energy: -178.798614
where:
bonds (distance) C4'-P energy: -31.399
bonds (distance) P-C4' energy: -32.113
flat angles C4'-P-C4' energy: -37.293
flat angles P-C4'-P energy: -23.880
tors. eta vs tors. theta energy: -54.114
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -640.438877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.438877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.771311 (E_RNA)
where:
Base-Base interactions energy: -457.826
where: short stacking energy: -172.978
Base-Backbone interact. energy: -0.002
local terms energy: -182.943523
where:
bonds (distance) C4'-P energy: -30.467
bonds (distance) P-C4' energy: -30.172
flat angles C4'-P-C4' energy: -37.993
flat angles P-C4'-P energy: -29.050
tors. eta vs tors. theta energy: -55.261
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -624.464739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.464739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.712409 (E_RNA)
where:
Base-Base interactions energy: -453.582
where: short stacking energy: -174.903
Base-Backbone interact. energy: -0.157
local terms energy: -170.973616
where:
bonds (distance) C4'-P energy: -26.962
bonds (distance) P-C4' energy: -32.606
flat angles C4'-P-C4' energy: -32.852
flat angles P-C4'-P energy: -25.432
tors. eta vs tors. theta energy: -53.121
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -625.037121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.037121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.288279 (E_RNA)
where:
Base-Base interactions energy: -449.641
where: short stacking energy: -171.045
Base-Backbone interact. energy: -0.002
local terms energy: -175.645162
where:
bonds (distance) C4'-P energy: -28.423
bonds (distance) P-C4' energy: -33.978
flat angles C4'-P-C4' energy: -33.105
flat angles P-C4'-P energy: -27.854
tors. eta vs tors. theta energy: -52.285
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -591.874705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.874705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.395483 (E_RNA)
where:
Base-Base interactions energy: -436.370
where: short stacking energy: -158.939
Base-Backbone interact. energy: -0.369
local terms energy: -155.656327
where:
bonds (distance) C4'-P energy: -23.980
bonds (distance) P-C4' energy: -30.751
flat angles C4'-P-C4' energy: -31.214
flat angles P-C4'-P energy: -25.488
tors. eta vs tors. theta energy: -44.223
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -560.418669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.418669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.682473 (E_RNA)
where:
Base-Base interactions energy: -423.800
where: short stacking energy: -151.813
Base-Backbone interact. energy: 1.544
local terms energy: -140.426593
where:
bonds (distance) C4'-P energy: -23.931
bonds (distance) P-C4' energy: -21.867
flat angles C4'-P-C4' energy: -29.510
flat angles P-C4'-P energy: -23.172
tors. eta vs tors. theta energy: -41.946
Dist. restrs. and SS energy: 2.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -552.840766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.840766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.835695 (E_RNA)
where:
Base-Base interactions energy: -413.900
where: short stacking energy: -157.388
Base-Backbone interact. energy: -0.241
local terms energy: -139.695065
where:
bonds (distance) C4'-P energy: -23.218
bonds (distance) P-C4' energy: -23.813
flat angles C4'-P-C4' energy: -34.910
flat angles P-C4'-P energy: -16.597
tors. eta vs tors. theta energy: -41.157
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -548.791642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.791642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.763204 (E_RNA)
where:
Base-Base interactions energy: -412.252
where: short stacking energy: -152.548
Base-Backbone interact. energy: 4.107
local terms energy: -141.618493
where:
bonds (distance) C4'-P energy: -19.834
bonds (distance) P-C4' energy: -28.141
flat angles C4'-P-C4' energy: -30.410
flat angles P-C4'-P energy: -22.743
tors. eta vs tors. theta energy: -40.490
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -542.714291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.714291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.574420 (E_RNA)
where:
Base-Base interactions energy: -408.329
where: short stacking energy: -152.413
Base-Backbone interact. energy: 10.008
local terms energy: -145.253867
where:
bonds (distance) C4'-P energy: -21.666
bonds (distance) P-C4' energy: -34.502
flat angles C4'-P-C4' energy: -26.938
flat angles P-C4'-P energy: -21.278
tors. eta vs tors. theta energy: -40.869
Dist. restrs. and SS energy: 0.860 (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: 3
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -532.764616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.764616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.076495 (E_RNA)
where:
Base-Base interactions energy: -407.461
where: short stacking energy: -148.985
Base-Backbone interact. energy: 1.841
local terms energy: -128.456969
where:
bonds (distance) C4'-P energy: -16.308
bonds (distance) P-C4' energy: -21.910
flat angles C4'-P-C4' energy: -31.485
flat angles P-C4'-P energy: -15.306
tors. eta vs tors. theta energy: -43.448
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -634.290326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.290326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.452231 (E_RNA)
where:
Base-Base interactions energy: -469.402
where: short stacking energy: -181.180
Base-Backbone interact. energy: -0.007
local terms energy: -165.044135
where:
bonds (distance) C4'-P energy: -26.887
bonds (distance) P-C4' energy: -29.094
flat angles C4'-P-C4' energy: -32.411
flat angles P-C4'-P energy: -23.532
tors. eta vs tors. theta energy: -53.119
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -635.395147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.395147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.558051 (E_RNA)
where:
Base-Base interactions energy: -468.254
where: short stacking energy: -181.825
Base-Backbone interact. energy: -0.576
local terms energy: -166.727630
where:
bonds (distance) C4'-P energy: -23.024
bonds (distance) P-C4' energy: -32.298
flat angles C4'-P-C4' energy: -36.481
flat angles P-C4'-P energy: -22.432
tors. eta vs tors. theta energy: -52.492
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -626.400449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.400449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.582377 (E_RNA)
where:
Base-Base interactions energy: -459.288
where: short stacking energy: -176.699
Base-Backbone interact. energy: 2.388
local terms energy: -169.682558
where:
bonds (distance) C4'-P energy: -26.658
bonds (distance) P-C4' energy: -33.650
flat angles C4'-P-C4' energy: -34.341
flat angles P-C4'-P energy: -24.535
tors. eta vs tors. theta energy: -50.499
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -622.253396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.253396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.572372 (E_RNA)
where:
Base-Base interactions energy: -457.696
where: short stacking energy: -176.518
Base-Backbone interact. energy: -0.001
local terms energy: -164.875711
where:
bonds (distance) C4'-P energy: -28.222
bonds (distance) P-C4' energy: -32.051
flat angles C4'-P-C4' energy: -28.573
flat angles P-C4'-P energy: -25.110
tors. eta vs tors. theta energy: -50.919
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -571.083876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.083876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.500391 (E_RNA)
where:
Base-Base interactions energy: -419.195
where: short stacking energy: -150.531
Base-Backbone interact. energy: 0.669
local terms energy: -152.975326
where:
bonds (distance) C4'-P energy: -23.112
bonds (distance) P-C4' energy: -30.365
flat angles C4'-P-C4' energy: -30.511
flat angles P-C4'-P energy: -25.426
tors. eta vs tors. theta energy: -43.562
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -574.972521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.972521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.400241 (E_RNA)
where:
Base-Base interactions energy: -429.608
where: short stacking energy: -158.389
Base-Backbone interact. energy: -0.654
local terms energy: -145.138747
where:
bonds (distance) C4'-P energy: -26.719
bonds (distance) P-C4' energy: -24.098
flat angles C4'-P-C4' energy: -31.646
flat angles P-C4'-P energy: -19.071
tors. eta vs tors. theta energy: -43.605
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -561.703638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.703638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.578994 (E_RNA)
where:
Base-Base interactions energy: -417.585
where: short stacking energy: -156.324
Base-Backbone interact. energy: 3.225
local terms energy: -150.218571
where:
bonds (distance) C4'-P energy: -28.072
bonds (distance) P-C4' energy: -22.568
flat angles C4'-P-C4' energy: -29.801
flat angles P-C4'-P energy: -25.606
tors. eta vs tors. theta energy: -44.172
Dist. restrs. and SS energy: 2.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -544.066083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.066083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.756210 (E_RNA)
where:
Base-Base interactions energy: -408.783
where: short stacking energy: -150.281
Base-Backbone interact. energy: 0.913
local terms energy: -138.886196
where:
bonds (distance) C4'-P energy: -17.082
bonds (distance) P-C4' energy: -33.744
flat angles C4'-P-C4' energy: -27.848
flat angles P-C4'-P energy: -19.870
tors. eta vs tors. theta energy: -40.342
Dist. restrs. and SS energy: 2.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -541.281655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.281655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.793463 (E_RNA)
where:
Base-Base interactions energy: -399.093
where: short stacking energy: -144.211
Base-Backbone interact. energy: -0.027
local terms energy: -142.673528
where:
bonds (distance) C4'-P energy: -28.144
bonds (distance) P-C4' energy: -24.933
flat angles C4'-P-C4' energy: -32.760
flat angles P-C4'-P energy: -15.922
tors. eta vs tors. theta energy: -40.915
Dist. restrs. and SS energy: 0.512 (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: 300
Temperature: 1.350000
Total energy: -523.672684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.672684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.052410 (E_RNA)
where:
Base-Base interactions energy: -402.646
where: short stacking energy: -145.765
Base-Backbone interact. energy: -0.662
local terms energy: -120.744378
where:
bonds (distance) C4'-P energy: -14.214
bonds (distance) P-C4' energy: -20.228
flat angles C4'-P-C4' energy: -25.705
flat angles P-C4'-P energy: -19.824
tors. eta vs tors. theta energy: -40.774
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -638.843678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.843678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.238766 (E_RNA)
where:
Base-Base interactions energy: -460.217
where: short stacking energy: -174.656
Base-Backbone interact. energy: -0.000
local terms energy: -179.021665
where:
bonds (distance) C4'-P energy: -28.902
bonds (distance) P-C4' energy: -35.446
flat angles C4'-P-C4' energy: -35.129
flat angles P-C4'-P energy: -27.895
tors. eta vs tors. theta energy: -51.650
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -632.768401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.768401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.030365 (E_RNA)
where:
Base-Base interactions energy: -464.140
where: short stacking energy: -178.256
Base-Backbone interact. energy: -0.005
local terms energy: -168.885336
where:
bonds (distance) C4'-P energy: -32.136
bonds (distance) P-C4' energy: -25.529
flat angles C4'-P-C4' energy: -36.173
flat angles P-C4'-P energy: -21.707
tors. eta vs tors. theta energy: -53.341
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -631.423712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.423712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.582518 (E_RNA)
where:
Base-Base interactions energy: -466.794
where: short stacking energy: -179.600
Base-Backbone interact. energy: -0.021
local terms energy: -164.767319
where:
bonds (distance) C4'-P energy: -26.567
bonds (distance) P-C4' energy: -30.236
flat angles C4'-P-C4' energy: -32.290
flat angles P-C4'-P energy: -21.755
tors. eta vs tors. theta energy: -53.920
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -627.963178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.963178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.430287 (E_RNA)
where:
Base-Base interactions energy: -452.446
where: short stacking energy: -180.001
Base-Backbone interact. energy: -0.003
local terms energy: -175.981210
where:
bonds (distance) C4'-P energy: -24.460
bonds (distance) P-C4' energy: -32.319
flat angles C4'-P-C4' energy: -34.573
flat angles P-C4'-P energy: -29.979
tors. eta vs tors. theta energy: -54.651
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -556.252648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.252648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.423672 (E_RNA)
where:
Base-Base interactions energy: -422.491
where: short stacking energy: -153.671
Base-Backbone interact. energy: 0.938
local terms energy: -135.870521
where:
bonds (distance) C4'-P energy: -23.053
bonds (distance) P-C4' energy: -24.873
flat angles C4'-P-C4' energy: -26.149
flat angles P-C4'-P energy: -21.411
tors. eta vs tors. theta energy: -40.385
Dist. restrs. and SS energy: 1.171 (S_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: 301
Temperature: 1.150000
Total energy: -563.593849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.593849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.026846 (E_RNA)
where:
Base-Base interactions energy: -423.586
where: short stacking energy: -159.032
Base-Backbone interact. energy: -0.624
local terms energy: -139.816459
where:
bonds (distance) C4'-P energy: -19.338
bonds (distance) P-C4' energy: -27.826
flat angles C4'-P-C4' energy: -32.749
flat angles P-C4'-P energy: -17.924
tors. eta vs tors. theta energy: -41.980
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -570.721642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.721642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.558240 (E_RNA)
where:
Base-Base interactions energy: -434.099
where: short stacking energy: -162.039
Base-Backbone interact. energy: 0.369
local terms energy: -137.828742
where:
bonds (distance) C4'-P energy: -23.324
bonds (distance) P-C4' energy: -24.082
flat angles C4'-P-C4' energy: -30.147
flat angles P-C4'-P energy: -20.872
tors. eta vs tors. theta energy: -39.403
Dist. restrs. and SS energy: 0.837 (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: 10
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -551.859655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.859655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.077974 (E_RNA)
where:
Base-Base interactions energy: -409.630
where: short stacking energy: -146.796
Base-Backbone interact. energy: -0.671
local terms energy: -143.776932
where:
bonds (distance) C4'-P energy: -20.598
bonds (distance) P-C4' energy: -27.939
flat angles C4'-P-C4' energy: -30.388
flat angles P-C4'-P energy: -24.827
tors. eta vs tors. theta energy: -40.025
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -533.753891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.753891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.194277 (E_RNA)
where:
Base-Base interactions energy: -407.428
where: short stacking energy: -147.190
Base-Backbone interact. energy: -0.018
local terms energy: -126.748062
where:
bonds (distance) C4'-P energy: -16.312
bonds (distance) P-C4' energy: -24.492
flat angles C4'-P-C4' energy: -27.674
flat angles P-C4'-P energy: -19.574
tors. eta vs tors. theta energy: -38.696
Dist. restrs. and SS energy: 0.440 (S_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: 301
Temperature: 1.350000
Total energy: -543.051516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.051516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.271313 (E_RNA)
where:
Base-Base interactions energy: -402.122
where: short stacking energy: -155.787
Base-Backbone interact. energy: 1.873
local terms energy: -144.021745
where:
bonds (distance) C4'-P energy: -23.029
bonds (distance) P-C4' energy: -23.703
flat angles C4'-P-C4' energy: -30.302
flat angles P-C4'-P energy: -25.334
tors. eta vs tors. theta energy: -41.654
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -640.017681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.017681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.299462 (E_RNA)
where:
Base-Base interactions energy: -461.774
where: short stacking energy: -178.067
Base-Backbone interact. energy: -0.211
local terms energy: -178.313762
where:
bonds (distance) C4'-P energy: -31.268
bonds (distance) P-C4' energy: -30.845
flat angles C4'-P-C4' energy: -37.496
flat angles P-C4'-P energy: -26.945
tors. eta vs tors. theta energy: -51.760
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -635.218077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.218077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.036728 (E_RNA)
where:
Base-Base interactions energy: -459.796
where: short stacking energy: -178.859
Base-Backbone interact. energy: -0.158
local terms energy: -176.082865
where:
bonds (distance) C4'-P energy: -29.974
bonds (distance) P-C4' energy: -27.216
flat angles C4'-P-C4' energy: -38.080
flat angles P-C4'-P energy: -25.150
tors. eta vs tors. theta energy: -55.663
Dist. restrs. and SS energy: 0.819 (S_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: -617.919978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.919978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.112712 (E_RNA)
where:
Base-Base interactions energy: -446.685
where: short stacking energy: -167.155
Base-Backbone interact. energy: -0.001
local terms energy: -173.170297
where:
bonds (distance) C4'-P energy: -29.326
bonds (distance) P-C4' energy: -34.218
flat angles C4'-P-C4' energy: -32.438
flat angles P-C4'-P energy: -23.661
tors. eta vs tors. theta energy: -53.528
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -626.959144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.959144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.134350 (E_RNA)
where:
Base-Base interactions energy: -465.432
where: short stacking energy: -183.747
Base-Backbone interact. energy: -0.001
local terms energy: -161.701584
where:
bonds (distance) C4'-P energy: -26.378
bonds (distance) P-C4' energy: -32.227
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -25.559
tors. eta vs tors. theta energy: -48.259
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -578.244180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.244180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.702463 (E_RNA)
where:
Base-Base interactions energy: -425.031
where: short stacking energy: -156.469
Base-Backbone interact. energy: 0.081
local terms energy: -153.752757
where:
bonds (distance) C4'-P energy: -22.526
bonds (distance) P-C4' energy: -29.353
flat angles C4'-P-C4' energy: -34.839
flat angles P-C4'-P energy: -22.127
tors. eta vs tors. theta energy: -44.908
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -565.049788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.049788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.524682 (E_RNA)
where:
Base-Base interactions energy: -422.335
where: short stacking energy: -152.159
Base-Backbone interact. energy: -0.572
local terms energy: -144.617677
where:
bonds (distance) C4'-P energy: -29.540
bonds (distance) P-C4' energy: -23.653
flat angles C4'-P-C4' energy: -29.740
flat angles P-C4'-P energy: -21.564
tors. eta vs tors. theta energy: -40.121
Dist. restrs. and SS energy: 2.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -561.953987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.953987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.218347 (E_RNA)
where:
Base-Base interactions energy: -421.995
where: short stacking energy: -152.085
Base-Backbone interact. energy: 2.592
local terms energy: -142.815065
where:
bonds (distance) C4'-P energy: -24.398
bonds (distance) P-C4' energy: -24.778
flat angles C4'-P-C4' energy: -28.395
flat angles P-C4'-P energy: -24.538
tors. eta vs tors. theta energy: -40.706
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -553.489690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.489690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.767263 (E_RNA)
where:
Base-Base interactions energy: -420.524
where: short stacking energy: -153.039
Base-Backbone interact. energy: 0.974
local terms energy: -134.217937
where:
bonds (distance) C4'-P energy: -21.206
bonds (distance) P-C4' energy: -28.226
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -13.837
tors. eta vs tors. theta energy: -41.564
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -544.252962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.252962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.393464 (E_RNA)
where:
Base-Base interactions energy: -414.024
where: short stacking energy: -160.825
Base-Backbone interact. energy: -0.072
local terms energy: -131.297925
where:
bonds (distance) C4'-P energy: -13.110
bonds (distance) P-C4' energy: -28.624
flat angles C4'-P-C4' energy: -29.753
flat angles P-C4'-P energy: -21.462
tors. eta vs tors. theta energy: -38.350
Dist. restrs. and SS energy: 1.141 (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: 302
Temperature: 1.350000
Total energy: -537.055456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.055456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.325358 (E_RNA)
where:
Base-Base interactions energy: -394.129
where: short stacking energy: -149.951
Base-Backbone interact. energy: -0.700
local terms energy: -145.496704
where:
bonds (distance) C4'-P energy: -24.664
bonds (distance) P-C4' energy: -27.754
flat angles C4'-P-C4' energy: -30.034
flat angles P-C4'-P energy: -20.839
tors. eta vs tors. theta energy: -42.206
Dist. restrs. and SS energy: 3.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -645.057619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.057619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.269830 (E_RNA)
where:
Base-Base interactions energy: -467.729
where: short stacking energy: -178.625
Base-Backbone interact. energy: -0.412
local terms energy: -177.128705
where:
bonds (distance) C4'-P energy: -28.107
bonds (distance) P-C4' energy: -29.405
flat angles C4'-P-C4' energy: -38.495
flat angles P-C4'-P energy: -26.641
tors. eta vs tors. theta energy: -54.481
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -632.962762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.962762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.037973 (E_RNA)
where:
Base-Base interactions energy: -466.831
where: short stacking energy: -179.918
Base-Backbone interact. energy: -0.696
local terms energy: -165.510343
where:
bonds (distance) C4'-P energy: -23.717
bonds (distance) P-C4' energy: -27.666
flat angles C4'-P-C4' energy: -33.752
flat angles P-C4'-P energy: -27.268
tors. eta vs tors. theta energy: -53.107
Dist. restrs. and SS energy: 0.075 (S_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: 303
Temperature: 1.000000
Total energy: -628.993838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.993838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.666392 (E_RNA)
where:
Base-Base interactions energy: -462.940
where: short stacking energy: -176.133
Base-Backbone interact. energy: -0.589
local terms energy: -168.431057
where:
bonds (distance) C4'-P energy: -29.664
bonds (distance) P-C4' energy: -31.438
flat angles C4'-P-C4' energy: -33.171
flat angles P-C4'-P energy: -22.526
tors. eta vs tors. theta energy: -51.633
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.293 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -623.073905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.073905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.544049 (E_RNA)
where:
Base-Base interactions energy: -456.797
where: short stacking energy: -177.781
Base-Backbone interact. energy: -0.238
local terms energy: -166.509047
where:
bonds (distance) C4'-P energy: -25.390
bonds (distance) P-C4' energy: -27.491
flat angles C4'-P-C4' energy: -33.171
flat angles P-C4'-P energy: -26.573
tors. eta vs tors. theta energy: -53.884
Dist. restrs. and SS energy: 0.470 (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: 6
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -596.098817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.098817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.349659 (E_RNA)
where:
Base-Base interactions energy: -439.894
where: short stacking energy: -162.272
Base-Backbone interact. energy: -1.589
local terms energy: -154.867327
where:
bonds (distance) C4'-P energy: -25.266
bonds (distance) P-C4' energy: -24.651
flat angles C4'-P-C4' energy: -36.366
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -44.602
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -571.994086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.994086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.297985 (E_RNA)
where:
Base-Base interactions energy: -429.128
where: short stacking energy: -154.447
Base-Backbone interact. energy: 0.869
local terms energy: -144.039611
where:
bonds (distance) C4'-P energy: -27.905
bonds (distance) P-C4' energy: -25.549
flat angles C4'-P-C4' energy: -33.337
flat angles P-C4'-P energy: -16.696
tors. eta vs tors. theta energy: -40.552
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -566.483427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.483427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.935453 (E_RNA)
where:
Base-Base interactions energy: -433.113
where: short stacking energy: -159.525
Base-Backbone interact. energy: 0.737
local terms energy: -134.559715
where:
bonds (distance) C4'-P energy: -22.552
bonds (distance) P-C4' energy: -22.709
flat angles C4'-P-C4' energy: -25.305
flat angles P-C4'-P energy: -22.653
tors. eta vs tors. theta energy: -41.340
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -562.664605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.664605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.825726 (E_RNA)
where:
Base-Base interactions energy: -419.537
where: short stacking energy: -151.197
Base-Backbone interact. energy: 2.527
local terms energy: -145.815700
where:
bonds (distance) C4'-P energy: -24.309
bonds (distance) P-C4' energy: -31.180
flat angles C4'-P-C4' energy: -32.986
flat angles P-C4'-P energy: -16.947
tors. eta vs tors. theta energy: -40.393
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -536.828228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.828228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.228111 (E_RNA)
where:
Base-Base interactions energy: -410.401
where: short stacking energy: -153.430
Base-Backbone interact. energy: -2.188
local terms energy: -125.638982
where:
bonds (distance) C4'-P energy: -18.251
bonds (distance) P-C4' energy: -17.531
flat angles C4'-P-C4' energy: -27.412
flat angles P-C4'-P energy: -20.831
tors. eta vs tors. theta energy: -41.614
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -530.426267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.426267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.388734 (E_RNA)
where:
Base-Base interactions energy: -398.603
where: short stacking energy: -142.513
Base-Backbone interact. energy: 1.644
local terms energy: -134.429951
where:
bonds (distance) C4'-P energy: -24.403
bonds (distance) P-C4' energy: -15.807
flat angles C4'-P-C4' energy: -29.663
flat angles P-C4'-P energy: -20.328
tors. eta vs tors. theta energy: -44.229
Dist. restrs. and SS energy: 0.962 (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: 5
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -638.182418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.182418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.537669 (E_RNA)
where:
Base-Base interactions energy: -463.406
where: short stacking energy: -178.945
Base-Backbone interact. energy: -0.004
local terms energy: -175.126969
where:
bonds (distance) C4'-P energy: -25.197
bonds (distance) P-C4' energy: -31.807
flat angles C4'-P-C4' energy: -37.127
flat angles P-C4'-P energy: -28.096
tors. eta vs tors. theta energy: -52.901
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -635.668887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.668887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.825985 (E_RNA)
where:
Base-Base interactions energy: -460.630
where: short stacking energy: -172.520
Base-Backbone interact. energy: -0.289
local terms energy: -174.906737
where:
bonds (distance) C4'-P energy: -28.356
bonds (distance) P-C4' energy: -30.119
flat angles C4'-P-C4' energy: -35.510
flat angles P-C4'-P energy: -29.653
tors. eta vs tors. theta energy: -51.269
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -639.088922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.088922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.213790 (E_RNA)
where:
Base-Base interactions energy: -466.282
where: short stacking energy: -183.119
Base-Backbone interact. energy: -0.000
local terms energy: -172.931939
where:
bonds (distance) C4'-P energy: -23.628
bonds (distance) P-C4' energy: -29.234
flat angles C4'-P-C4' energy: -36.533
flat angles P-C4'-P energy: -29.249
tors. eta vs tors. theta energy: -54.287
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -625.170454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.170454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.753767 (E_RNA)
where:
Base-Base interactions energy: -465.199
where: short stacking energy: -176.675
Base-Backbone interact. energy: -0.000
local terms energy: -161.164362
where:
bonds (distance) C4'-P energy: -22.440
bonds (distance) P-C4' energy: -26.550
flat angles C4'-P-C4' energy: -36.295
flat angles P-C4'-P energy: -22.180
tors. eta vs tors. theta energy: -53.701
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -569.361160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.361160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.484733 (E_RNA)
where:
Base-Base interactions energy: -430.592
where: short stacking energy: -156.916
Base-Backbone interact. energy: -0.313
local terms energy: -138.580425
where:
bonds (distance) C4'-P energy: -21.624
bonds (distance) P-C4' energy: -23.386
flat angles C4'-P-C4' energy: -33.864
flat angles P-C4'-P energy: -20.005
tors. eta vs tors. theta energy: -39.702
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -573.959626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.959626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.287424 (E_RNA)
where:
Base-Base interactions energy: -430.538
where: short stacking energy: -162.997
Base-Backbone interact. energy: -0.072
local terms energy: -144.677523
where:
bonds (distance) C4'-P energy: -19.549
bonds (distance) P-C4' energy: -27.701
flat angles C4'-P-C4' energy: -33.223
flat angles P-C4'-P energy: -22.114
tors. eta vs tors. theta energy: -42.090
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -561.187623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.187623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.018872 (E_RNA)
where:
Base-Base interactions energy: -416.113
where: short stacking energy: -157.580
Base-Backbone interact. energy: -1.327
local terms energy: -144.579293
where:
bonds (distance) C4'-P energy: -15.931
bonds (distance) P-C4' energy: -32.489
flat angles C4'-P-C4' energy: -33.145
flat angles P-C4'-P energy: -19.864
tors. eta vs tors. theta energy: -43.151
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -553.917891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.917891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.796100 (E_RNA)
where:
Base-Base interactions energy: -412.931
where: short stacking energy: -148.771
Base-Backbone interact. energy: -1.601
local terms energy: -141.264194
where:
bonds (distance) C4'-P energy: -24.356
bonds (distance) P-C4' energy: -22.163
flat angles C4'-P-C4' energy: -28.554
flat angles P-C4'-P energy: -20.531
tors. eta vs tors. theta energy: -45.661
Dist. restrs. and SS energy: 1.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -549.334044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.334044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.350402 (E_RNA)
where:
Base-Base interactions energy: -404.592
where: short stacking energy: -151.611
Base-Backbone interact. energy: 0.617
local terms energy: -146.374965
where:
bonds (distance) C4'-P energy: -21.726
bonds (distance) P-C4' energy: -28.848
flat angles C4'-P-C4' energy: -32.911
flat angles P-C4'-P energy: -21.062
tors. eta vs tors. theta energy: -41.829
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -535.558362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.558362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.330233 (E_RNA)
where:
Base-Base interactions energy: -401.088
where: short stacking energy: -152.193
Base-Backbone interact. energy: -0.077
local terms energy: -135.165815
where:
bonds (distance) C4'-P energy: -18.309
bonds (distance) P-C4' energy: -27.045
flat angles C4'-P-C4' energy: -26.783
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -41.245
Dist. restrs. and SS energy: 0.772 (S_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: 305
Temperature: 0.900000
Total energy: -646.230350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.230350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.612772 (E_RNA)
where:
Base-Base interactions energy: -471.237
where: short stacking energy: -181.693
Base-Backbone interact. energy: -0.165
local terms energy: -176.599114
where:
bonds (distance) C4'-P energy: -34.048
bonds (distance) P-C4' energy: -28.573
flat angles C4'-P-C4' energy: -32.397
flat angles P-C4'-P energy: -27.368
tors. eta vs tors. theta energy: -54.213
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -633.163851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.163851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.436062 (E_RNA)
where:
Base-Base interactions energy: -461.637
where: short stacking energy: -177.779
Base-Backbone interact. energy: -0.001
local terms energy: -171.797757
where:
bonds (distance) C4'-P energy: -22.365
bonds (distance) P-C4' energy: -32.658
flat angles C4'-P-C4' energy: -35.608
flat angles P-C4'-P energy: -28.581
tors. eta vs tors. theta energy: -52.586
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -626.393007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.393007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.621436 (E_RNA)
where:
Base-Base interactions energy: -460.369
where: short stacking energy: -176.022
Base-Backbone interact. energy: -0.001
local terms energy: -166.251838
where:
bonds (distance) C4'-P energy: -24.920
bonds (distance) P-C4' energy: -27.754
flat angles C4'-P-C4' energy: -36.031
flat angles P-C4'-P energy: -24.476
tors. eta vs tors. theta energy: -53.070
Dist. restrs. and SS energy: 0.228 (S_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: 305
Temperature: 1.050000
Total energy: -616.413259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.413259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.625905 (E_RNA)
where:
Base-Base interactions energy: -453.841
where: short stacking energy: -178.603
Base-Backbone interact. energy: -0.002
local terms energy: -162.908605
where:
bonds (distance) C4'-P energy: -26.253
bonds (distance) P-C4' energy: -29.738
flat angles C4'-P-C4' energy: -31.988
flat angles P-C4'-P energy: -22.622
tors. eta vs tors. theta energy: -52.307
Dist. restrs. and SS energy: 0.213 (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: 7
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -568.238364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.238364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.514565 (E_RNA)
where:
Base-Base interactions energy: -435.232
where: short stacking energy: -158.251
Base-Backbone interact. energy: 0.238
local terms energy: -133.520341
where:
bonds (distance) C4'-P energy: -23.460
bonds (distance) P-C4' energy: -19.194
flat angles C4'-P-C4' energy: -27.118
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -40.289
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -578.665526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.665526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.108620 (E_RNA)
where:
Base-Base interactions energy: -425.672
where: short stacking energy: -154.193
Base-Backbone interact. energy: -0.351
local terms energy: -153.085340
where:
bonds (distance) C4'-P energy: -26.307
bonds (distance) P-C4' energy: -29.579
flat angles C4'-P-C4' energy: -31.944
flat angles P-C4'-P energy: -21.786
tors. eta vs tors. theta energy: -43.468
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -573.159000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.159000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.710329 (E_RNA)
where:
Base-Base interactions energy: -437.566
where: short stacking energy: -166.443
Base-Backbone interact. energy: 0.095
local terms energy: -136.239386
where:
bonds (distance) C4'-P energy: -21.806
bonds (distance) P-C4' energy: -22.095
flat angles C4'-P-C4' energy: -26.859
flat angles P-C4'-P energy: -20.402
tors. eta vs tors. theta energy: -45.077
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -561.612719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.612719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.456428 (E_RNA)
where:
Base-Base interactions energy: -414.958
where: short stacking energy: -156.258
Base-Backbone interact. energy: 3.411
local terms energy: -150.908856
where:
bonds (distance) C4'-P energy: -23.329
bonds (distance) P-C4' energy: -26.155
flat angles C4'-P-C4' energy: -33.133
flat angles P-C4'-P energy: -22.055
tors. eta vs tors. theta energy: -46.237
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -526.551287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.551287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.030178 (E_RNA)
where:
Base-Base interactions energy: -393.428
where: short stacking energy: -146.074
Base-Backbone interact. energy: -0.456
local terms energy: -136.146324
where:
bonds (distance) C4'-P energy: -21.074
bonds (distance) P-C4' energy: -25.893
flat angles C4'-P-C4' energy: -30.610
flat angles P-C4'-P energy: -16.312
tors. eta vs tors. theta energy: -42.257
Dist. restrs. and SS energy: 3.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -540.213730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.213730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.700966 (E_RNA)
where:
Base-Base interactions energy: -407.758
where: short stacking energy: -152.543
Base-Backbone interact. energy: 0.876
local terms energy: -133.818866
where:
bonds (distance) C4'-P energy: -24.911
bonds (distance) P-C4' energy: -24.393
flat angles C4'-P-C4' energy: -33.387
flat angles P-C4'-P energy: -9.812
tors. eta vs tors. theta energy: -41.316
Dist. restrs. and SS energy: 0.487 (S_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: 306
Temperature: 0.900000
Total energy: -639.279333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.279333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.478548 (E_RNA)
where:
Base-Base interactions energy: -472.107
where: short stacking energy: -184.129
Base-Backbone interact. energy: -0.002
local terms energy: -167.369617
where:
bonds (distance) C4'-P energy: -29.970
bonds (distance) P-C4' energy: -32.237
flat angles C4'-P-C4' energy: -30.929
flat angles P-C4'-P energy: -22.782
tors. eta vs tors. theta energy: -51.452
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -636.749884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.749884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.047363 (E_RNA)
where:
Base-Base interactions energy: -462.253
where: short stacking energy: -175.565
Base-Backbone interact. energy: -0.000
local terms energy: -176.615304
where:
bonds (distance) C4'-P energy: -30.149
bonds (distance) P-C4' energy: -27.821
flat angles C4'-P-C4' energy: -36.141
flat angles P-C4'-P energy: -27.751
tors. eta vs tors. theta energy: -54.752
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -620.133238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.133238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.512391 (E_RNA)
where:
Base-Base interactions energy: -455.670
where: short stacking energy: -172.012
Base-Backbone interact. energy: -0.123
local terms energy: -164.905495
where:
bonds (distance) C4'-P energy: -24.821
bonds (distance) P-C4' energy: -26.447
flat angles C4'-P-C4' energy: -34.034
flat angles P-C4'-P energy: -25.428
tors. eta vs tors. theta energy: -54.175
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -617.001722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.001722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.327583 (E_RNA)
where:
Base-Base interactions energy: -455.796
where: short stacking energy: -173.371
Base-Backbone interact. energy: -0.001
local terms energy: -161.530649
where:
bonds (distance) C4'-P energy: -29.757
bonds (distance) P-C4' energy: -26.538
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -21.557
tors. eta vs tors. theta energy: -52.680
Dist. restrs. and SS energy: 0.326 (S_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: 306
Temperature: 1.100000
Total energy: -584.275974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.275974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.643274 (E_RNA)
where:
Base-Base interactions energy: -433.069
where: short stacking energy: -155.956
Base-Backbone interact. energy: -0.434
local terms energy: -151.140195
where:
bonds (distance) C4'-P energy: -26.981
bonds (distance) P-C4' energy: -29.030
flat angles C4'-P-C4' energy: -30.029
flat angles P-C4'-P energy: -25.299
tors. eta vs tors. theta energy: -39.802
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -576.633495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.633495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.604874 (E_RNA)
where:
Base-Base interactions energy: -427.351
where: short stacking energy: -155.401
Base-Backbone interact. energy: 0.296
local terms energy: -150.549779
where:
bonds (distance) C4'-P energy: -23.931
bonds (distance) P-C4' energy: -29.750
flat angles C4'-P-C4' energy: -32.515
flat angles P-C4'-P energy: -20.645
tors. eta vs tors. theta energy: -43.708
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -565.426148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.426148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.414905 (E_RNA)
where:
Base-Base interactions energy: -417.441
where: short stacking energy: -155.610
Base-Backbone interact. energy: -0.140
local terms energy: -148.833571
where:
bonds (distance) C4'-P energy: -26.728
bonds (distance) P-C4' energy: -23.643
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -23.374
tors. eta vs tors. theta energy: -44.089
Dist. restrs. and SS energy: 0.989 (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: 6
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -568.201426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.201426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.460335 (E_RNA)
where:
Base-Base interactions energy: -433.507
where: short stacking energy: -163.819
Base-Backbone interact. energy: 2.696
local terms energy: -137.649716
where:
bonds (distance) C4'-P energy: -15.326
bonds (distance) P-C4' energy: -28.725
flat angles C4'-P-C4' energy: -29.137
flat angles P-C4'-P energy: -18.992
tors. eta vs tors. theta energy: -45.469
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -550.594918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.594918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.817065 (E_RNA)
where:
Base-Base interactions energy: -414.500
where: short stacking energy: -147.601
Base-Backbone interact. energy: 4.792
local terms energy: -141.109065
where:
bonds (distance) C4'-P energy: -23.454
bonds (distance) P-C4' energy: -22.902
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -20.843
tors. eta vs tors. theta energy: -43.134
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -531.688667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.688667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.263587 (E_RNA)
where:
Base-Base interactions energy: -392.697
where: short stacking energy: -149.876
Base-Backbone interact. energy: -0.659
local terms energy: -139.907651
where:
bonds (distance) C4'-P energy: -20.544
bonds (distance) P-C4' energy: -22.935
flat angles C4'-P-C4' energy: -31.545
flat angles P-C4'-P energy: -22.328
tors. eta vs tors. theta energy: -42.555
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -636.276821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.276821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.339178 (E_RNA)
where:
Base-Base interactions energy: -462.086
where: short stacking energy: -177.801
Base-Backbone interact. energy: -0.007
local terms energy: -174.608834
where:
bonds (distance) C4'-P energy: -34.077
bonds (distance) P-C4' energy: -31.803
flat angles C4'-P-C4' energy: -32.210
flat angles P-C4'-P energy: -22.082
tors. eta vs tors. theta energy: -54.436
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -627.925671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.925671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.014213 (E_RNA)
where:
Base-Base interactions energy: -457.874
where: short stacking energy: -175.701
Base-Backbone interact. energy: -0.008
local terms energy: -170.131689
where:
bonds (distance) C4'-P energy: -29.974
bonds (distance) P-C4' energy: -31.362
flat angles C4'-P-C4' energy: -36.295
flat angles P-C4'-P energy: -19.431
tors. eta vs tors. theta energy: -53.070
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -618.387882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.387882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.528910 (E_RNA)
where:
Base-Base interactions energy: -456.069
where: short stacking energy: -175.255
Base-Backbone interact. energy: -0.016
local terms energy: -162.443713
where:
bonds (distance) C4'-P energy: -26.236
bonds (distance) P-C4' energy: -27.372
flat angles C4'-P-C4' energy: -31.769
flat angles P-C4'-P energy: -23.515
tors. eta vs tors. theta energy: -53.551
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -586.746219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.746219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.382834 (E_RNA)
where:
Base-Base interactions energy: -436.945
where: short stacking energy: -165.763
Base-Backbone interact. energy: -0.283
local terms energy: -150.154863
where:
bonds (distance) C4'-P energy: -25.882
bonds (distance) P-C4' energy: -21.516
flat angles C4'-P-C4' energy: -35.060
flat angles P-C4'-P energy: -27.186
tors. eta vs tors. theta energy: -40.510
Dist. restrs. and SS energy: 0.637 (S_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: 307
Temperature: 1.100000
Total energy: -623.429419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.429419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.484173 (E_RNA)
where:
Base-Base interactions energy: -458.022
where: short stacking energy: -175.526
Base-Backbone interact. energy: -0.001
local terms energy: -165.461505
where:
bonds (distance) C4'-P energy: -23.912
bonds (distance) P-C4' energy: -27.287
flat angles C4'-P-C4' energy: -33.861
flat angles P-C4'-P energy: -26.696
tors. eta vs tors. theta energy: -53.704
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -579.167358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.167358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.773582 (E_RNA)
where:
Base-Base interactions energy: -436.389
where: short stacking energy: -157.821
Base-Backbone interact. energy: -1.000
local terms energy: -142.384662
where:
bonds (distance) C4'-P energy: -29.566
bonds (distance) P-C4' energy: -16.687
flat angles C4'-P-C4' energy: -33.137
flat angles P-C4'-P energy: -20.222
tors. eta vs tors. theta energy: -42.773
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -571.312298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.312298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.687432 (E_RNA)
where:
Base-Base interactions energy: -415.953
where: short stacking energy: -151.257
Base-Backbone interact. energy: -1.394
local terms energy: -154.339931
where:
bonds (distance) C4'-P energy: -28.287
bonds (distance) P-C4' energy: -27.814
flat angles C4'-P-C4' energy: -31.999
flat angles P-C4'-P energy: -19.864
tors. eta vs tors. theta energy: -46.377
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -566.949006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.949006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.086295 (E_RNA)
where:
Base-Base interactions energy: -421.558
where: short stacking energy: -155.660
Base-Backbone interact. energy: 0.305
local terms energy: -147.833113
where:
bonds (distance) C4'-P energy: -29.677
bonds (distance) P-C4' energy: -23.685
flat angles C4'-P-C4' energy: -32.325
flat angles P-C4'-P energy: -18.932
tors. eta vs tors. theta energy: -43.215
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -537.916067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.916067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.191057 (E_RNA)
where:
Base-Base interactions energy: -407.368
where: short stacking energy: -153.787
Base-Backbone interact. energy: 1.028
local terms energy: -131.850533
where:
bonds (distance) C4'-P energy: -24.670
bonds (distance) P-C4' energy: -23.885
flat angles C4'-P-C4' energy: -24.536
flat angles P-C4'-P energy: -18.659
tors. eta vs tors. theta energy: -40.099
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -524.686256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.686256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.681990 (E_RNA)
where:
Base-Base interactions energy: -400.220
where: short stacking energy: -146.211
Base-Backbone interact. energy: -1.340
local terms energy: -124.122521
where:
bonds (distance) C4'-P energy: -17.046
bonds (distance) P-C4' energy: -12.815
flat angles C4'-P-C4' energy: -25.355
flat angles P-C4'-P energy: -25.592
tors. eta vs tors. theta energy: -43.313
Dist. restrs. and SS energy: 0.996 (S_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: 308
Temperature: 0.900000
Total energy: -648.823229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.823229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.968794 (E_RNA)
where:
Base-Base interactions energy: -471.311
where: short stacking energy: -179.140
Base-Backbone interact. energy: -0.335
local terms energy: -177.998501
where:
bonds (distance) C4'-P energy: -31.002
bonds (distance) P-C4' energy: -32.884
flat angles C4'-P-C4' energy: -33.705
flat angles P-C4'-P energy: -25.845
tors. eta vs tors. theta energy: -54.563
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -640.157032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.157032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.243214 (E_RNA)
where:
Base-Base interactions energy: -459.375
where: short stacking energy: -179.938
Base-Backbone interact. energy: -0.125
local terms energy: -180.743382
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -32.324
flat angles C4'-P-C4' energy: -36.613
flat angles P-C4'-P energy: -27.096
tors. eta vs tors. theta energy: -54.922
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -597.839976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.839976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.683707 (E_RNA)
where:
Base-Base interactions energy: -452.216
where: short stacking energy: -172.248
Base-Backbone interact. energy: -0.659
local terms energy: -145.809116
where:
bonds (distance) C4'-P energy: -19.480
bonds (distance) P-C4' energy: -30.395
flat angles C4'-P-C4' energy: -30.660
flat angles P-C4'-P energy: -23.402
tors. eta vs tors. theta energy: -41.872
Dist. restrs. and SS energy: 0.844 (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: 5
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -610.829528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.829528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.167476 (E_RNA)
where:
Base-Base interactions energy: -441.235
where: short stacking energy: -169.813
Base-Backbone interact. energy: -0.578
local terms energy: -169.354498
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -28.235
flat angles C4'-P-C4' energy: -32.340
flat angles P-C4'-P energy: -28.623
tors. eta vs tors. theta energy: -51.488
Dist. restrs. and SS energy: 0.338 (S_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: 308
Temperature: 1.100000
Total energy: -619.102039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.102039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.335692 (E_RNA)
where:
Base-Base interactions energy: -462.097
where: short stacking energy: -174.104
Base-Backbone interact. energy: -0.002
local terms energy: -157.236109
where:
bonds (distance) C4'-P energy: -21.389
bonds (distance) P-C4' energy: -28.270
flat angles C4'-P-C4' energy: -30.081
flat angles P-C4'-P energy: -23.871
tors. eta vs tors. theta energy: -53.625
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -584.080098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.080098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.325665 (E_RNA)
where:
Base-Base interactions energy: -433.755
where: short stacking energy: -154.443
Base-Backbone interact. energy: 0.520
local terms energy: -151.090587
where:
bonds (distance) C4'-P energy: -28.709
bonds (distance) P-C4' energy: -21.597
flat angles C4'-P-C4' energy: -35.196
flat angles P-C4'-P energy: -21.539
tors. eta vs tors. theta energy: -44.050
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -570.647710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.647710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.311264 (E_RNA)
where:
Base-Base interactions energy: -437.885
where: short stacking energy: -164.121
Base-Backbone interact. energy: 7.788
local terms energy: -141.610242
where:
bonds (distance) C4'-P energy: -19.561
bonds (distance) P-C4' energy: -23.761
flat angles C4'-P-C4' energy: -30.677
flat angles P-C4'-P energy: -24.761
tors. eta vs tors. theta energy: -42.850
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -555.072837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.072837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.348309 (E_RNA)
where:
Base-Base interactions energy: -426.209
where: short stacking energy: -160.434
Base-Backbone interact. energy: -0.912
local terms energy: -128.227333
where:
bonds (distance) C4'-P energy: -14.805
bonds (distance) P-C4' energy: -24.017
flat angles C4'-P-C4' energy: -27.635
flat angles P-C4'-P energy: -18.046
tors. eta vs tors. theta energy: -43.725
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -545.524211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.524211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.003556 (E_RNA)
where:
Base-Base interactions energy: -403.184
where: short stacking energy: -147.004
Base-Backbone interact. energy: -0.318
local terms energy: -142.501576
where:
bonds (distance) C4'-P energy: -22.070
bonds (distance) P-C4' energy: -26.916
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -20.453
tors. eta vs tors. theta energy: -40.025
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -533.102946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.102946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.601845 (E_RNA)
where:
Base-Base interactions energy: -407.718
where: short stacking energy: -153.413
Base-Backbone interact. energy: 0.059
local terms energy: -125.942989
where:
bonds (distance) C4'-P energy: -15.137
bonds (distance) P-C4' energy: -21.947
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -16.343
tors. eta vs tors. theta energy: -41.516
Dist. restrs. and SS energy: 0.499 (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: 4
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -655.814098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.814098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.942787 (E_RNA)
where:
Base-Base interactions energy: -481.816
where: short stacking energy: -187.808
Base-Backbone interact. energy: -0.123
local terms energy: -174.724783
where:
bonds (distance) C4'-P energy: -32.699
bonds (distance) P-C4' energy: -32.598
flat angles C4'-P-C4' energy: -31.987
flat angles P-C4'-P energy: -23.852
tors. eta vs tors. theta energy: -53.588
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -637.947966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.947966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.163759 (E_RNA)
where:
Base-Base interactions energy: -460.152
where: short stacking energy: -178.875
Base-Backbone interact. energy: -0.003
local terms energy: -178.008410
where:
bonds (distance) C4'-P energy: -27.267
bonds (distance) P-C4' energy: -32.886
flat angles C4'-P-C4' energy: -35.381
flat angles P-C4'-P energy: -28.793
tors. eta vs tors. theta energy: -53.681
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -599.669288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.669288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.193546 (E_RNA)
where:
Base-Base interactions energy: -445.652
where: short stacking energy: -162.326
Base-Backbone interact. energy: 0.021
local terms energy: -154.562316
where:
bonds (distance) C4'-P energy: -31.498
bonds (distance) P-C4' energy: -25.447
flat angles C4'-P-C4' energy: -34.868
flat angles P-C4'-P energy: -22.643
tors. eta vs tors. theta energy: -40.107
Dist. restrs. and SS energy: 0.524 (S_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: 309
Temperature: 1.050000
Total energy: -621.944848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.944848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.098065 (E_RNA)
where:
Base-Base interactions energy: -459.935
where: short stacking energy: -176.094
Base-Backbone interact. energy: -0.002
local terms energy: -162.160582
where:
bonds (distance) C4'-P energy: -25.864
bonds (distance) P-C4' energy: -28.024
flat angles C4'-P-C4' energy: -29.324
flat angles P-C4'-P energy: -24.168
tors. eta vs tors. theta energy: -54.780
Dist. restrs. and SS energy: 0.153 (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: 5
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -615.238324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.238324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.554022 (E_RNA)
where:
Base-Base interactions energy: -453.545
where: short stacking energy: -171.480
Base-Backbone interact. energy: -0.591
local terms energy: -161.417358
where:
bonds (distance) C4'-P energy: -23.383
bonds (distance) P-C4' energy: -28.952
flat angles C4'-P-C4' energy: -34.145
flat angles P-C4'-P energy: -24.856
tors. eta vs tors. theta energy: -50.082
Dist. restrs. and SS energy: 0.316 (S_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: 309
Temperature: 1.150000
Total energy: -578.669522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.669522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.060206 (E_RNA)
where:
Base-Base interactions energy: -425.802
where: short stacking energy: -158.022
Base-Backbone interact. energy: -1.592
local terms energy: -151.666010
where:
bonds (distance) C4'-P energy: -30.452
bonds (distance) P-C4' energy: -22.012
flat angles C4'-P-C4' energy: -31.273
flat angles P-C4'-P energy: -24.889
tors. eta vs tors. theta energy: -43.040
Dist. restrs. and SS energy: 0.391 (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: 6
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -569.973795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.973795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.511641 (E_RNA)
where:
Base-Base interactions energy: -416.159
where: short stacking energy: -154.227
Base-Backbone interact. energy: -0.649
local terms energy: -154.189622
where:
bonds (distance) C4'-P energy: -26.241
bonds (distance) P-C4' energy: -31.384
flat angles C4'-P-C4' energy: -27.929
flat angles P-C4'-P energy: -26.057
tors. eta vs tors. theta energy: -42.579
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -555.677970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.677970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.184374 (E_RNA)
where:
Base-Base interactions energy: -424.693
where: short stacking energy: -151.531
Base-Backbone interact. energy: -0.424
local terms energy: -131.067515
where:
bonds (distance) C4'-P energy: -18.212
bonds (distance) P-C4' energy: -30.545
flat angles C4'-P-C4' energy: -19.400
flat angles P-C4'-P energy: -21.681
tors. eta vs tors. theta energy: -41.228
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -554.122197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.122197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.558456 (E_RNA)
where:
Base-Base interactions energy: -411.806
where: short stacking energy: -155.293
Base-Backbone interact. energy: -0.927
local terms energy: -141.825915
where:
bonds (distance) C4'-P energy: -24.638
bonds (distance) P-C4' energy: -22.444
flat angles C4'-P-C4' energy: -31.371
flat angles P-C4'-P energy: -20.999
tors. eta vs tors. theta energy: -42.374
Dist. restrs. and SS energy: 0.436 (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: 9
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -534.344579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.344579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.711036 (E_RNA)
where:
Base-Base interactions energy: -393.882
where: short stacking energy: -145.206
Base-Backbone interact. energy: -1.088
local terms energy: -139.740767
where:
bonds (distance) C4'-P energy: -22.280
bonds (distance) P-C4' energy: -28.308
flat angles C4'-P-C4' energy: -29.059
flat angles P-C4'-P energy: -23.117
tors. eta vs tors. theta energy: -36.978
Dist. restrs. and SS energy: 0.366 (S_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: 310
Temperature: 0.900000
Total energy: -648.058920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.058920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.211404 (E_RNA)
where:
Base-Base interactions energy: -473.701
where: short stacking energy: -181.799
Base-Backbone interact. energy: -0.044
local terms energy: -174.466837
where:
bonds (distance) C4'-P energy: -31.671
bonds (distance) P-C4' energy: -25.288
flat angles C4'-P-C4' energy: -36.066
flat angles P-C4'-P energy: -25.230
tors. eta vs tors. theta energy: -56.213
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -636.456493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.456493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.783062 (E_RNA)
where:
Base-Base interactions energy: -457.938
where: short stacking energy: -178.189
Base-Backbone interact. energy: -0.000
local terms energy: -178.844979
where:
bonds (distance) C4'-P energy: -29.905
bonds (distance) P-C4' energy: -34.026
flat angles C4'-P-C4' energy: -34.694
flat angles P-C4'-P energy: -28.502
tors. eta vs tors. theta energy: -51.719
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -624.488186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.488186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.920336 (E_RNA)
where:
Base-Base interactions energy: -456.862
where: short stacking energy: -174.165
Base-Backbone interact. energy: -0.006
local terms energy: -168.052485
where:
bonds (distance) C4'-P energy: -28.301
bonds (distance) P-C4' energy: -28.765
flat angles C4'-P-C4' energy: -33.219
flat angles P-C4'-P energy: -24.523
tors. eta vs tors. theta energy: -53.245
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -588.412726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.412726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.783515 (E_RNA)
where:
Base-Base interactions energy: -441.509
where: short stacking energy: -163.980
Base-Backbone interact. energy: -1.785
local terms energy: -145.489468
where:
bonds (distance) C4'-P energy: -23.268
bonds (distance) P-C4' energy: -23.671
flat angles C4'-P-C4' energy: -31.972
flat angles P-C4'-P energy: -24.029
tors. eta vs tors. theta energy: -42.549
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -612.318744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.318744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.700705 (E_RNA)
where:
Base-Base interactions energy: -459.745
where: short stacking energy: -174.286
Base-Backbone interact. energy: -0.041
local terms energy: -152.914590
where:
bonds (distance) C4'-P energy: -22.178
bonds (distance) P-C4' energy: -18.209
flat angles C4'-P-C4' energy: -34.434
flat angles P-C4'-P energy: -24.881
tors. eta vs tors. theta energy: -53.213
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -571.019782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.019782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.572785 (E_RNA)
where:
Base-Base interactions energy: -430.763
where: short stacking energy: -155.616
Base-Backbone interact. energy: 1.823
local terms energy: -142.632377
where:
bonds (distance) C4'-P energy: -17.356
bonds (distance) P-C4' energy: -24.474
flat angles C4'-P-C4' energy: -31.771
flat angles P-C4'-P energy: -23.837
tors. eta vs tors. theta energy: -45.194
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -564.451157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.451157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.065361 (E_RNA)
where:
Base-Base interactions energy: -418.273
where: short stacking energy: -154.710
Base-Backbone interact. energy: 0.189
local terms energy: -146.981472
where:
bonds (distance) C4'-P energy: -25.736
bonds (distance) P-C4' energy: -30.271
flat angles C4'-P-C4' energy: -23.908
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -42.686
Dist. restrs. and SS energy: 0.614 (S_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: 310
Temperature: 1.250000
Total energy: -563.881375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.881375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.240178 (E_RNA)
where:
Base-Base interactions energy: -421.634
where: short stacking energy: -156.376
Base-Backbone interact. energy: 0.051
local terms energy: -142.816859
where:
bonds (distance) C4'-P energy: -24.135
bonds (distance) P-C4' energy: -30.315
flat angles C4'-P-C4' energy: -28.370
flat angles P-C4'-P energy: -16.921
tors. eta vs tors. theta energy: -43.077
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -541.544208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.544208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.057274 (E_RNA)
where:
Base-Base interactions energy: -407.115
where: short stacking energy: -150.239
Base-Backbone interact. energy: -1.281
local terms energy: -133.661087
where:
bonds (distance) C4'-P energy: -20.721
bonds (distance) P-C4' energy: -21.374
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -17.418
tors. eta vs tors. theta energy: -43.758
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -522.631580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.631580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.410958 (E_RNA)
where:
Base-Base interactions energy: -388.301
where: short stacking energy: -144.001
Base-Backbone interact. energy: -1.669
local terms energy: -134.440931
where:
bonds (distance) C4'-P energy: -22.528
bonds (distance) P-C4' energy: -14.764
flat angles C4'-P-C4' energy: -28.084
flat angles P-C4'-P energy: -26.744
tors. eta vs tors. theta energy: -42.321
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -641.097839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.097839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.152516 (E_RNA)
where:
Base-Base interactions energy: -470.020
where: short stacking energy: -178.973
Base-Backbone interact. energy: -0.001
local terms energy: -171.692163
where:
bonds (distance) C4'-P energy: -27.257
bonds (distance) P-C4' energy: -29.418
flat angles C4'-P-C4' energy: -35.534
flat angles P-C4'-P energy: -25.964
tors. eta vs tors. theta energy: -53.519
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -628.996090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.996090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.197180 (E_RNA)
where:
Base-Base interactions energy: -459.929
where: short stacking energy: -177.472
Base-Backbone interact. energy: -0.527
local terms energy: -168.740896
where:
bonds (distance) C4'-P energy: -23.789
bonds (distance) P-C4' energy: -32.958
flat angles C4'-P-C4' energy: -35.986
flat angles P-C4'-P energy: -25.229
tors. eta vs tors. theta energy: -50.778
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -629.087710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.087710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.566916 (E_RNA)
where:
Base-Base interactions energy: -458.641
where: short stacking energy: -176.064
Base-Backbone interact. energy: -0.001
local terms energy: -170.924761
where:
bonds (distance) C4'-P energy: -29.423
bonds (distance) P-C4' energy: -29.856
flat angles C4'-P-C4' energy: -35.589
flat angles P-C4'-P energy: -25.858
tors. eta vs tors. theta energy: -50.198
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -610.780582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.780582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.145359 (E_RNA)
where:
Base-Base interactions energy: -448.353
where: short stacking energy: -172.557
Base-Backbone interact. energy: -0.243
local terms energy: -162.549581
where:
bonds (distance) C4'-P energy: -33.544
bonds (distance) P-C4' energy: -25.165
flat angles C4'-P-C4' energy: -31.527
flat angles P-C4'-P energy: -22.020
tors. eta vs tors. theta energy: -50.293
Dist. restrs. and SS energy: 0.365 (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: 7
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -581.532897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.532897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.722760 (E_RNA)
where:
Base-Base interactions energy: -434.752
where: short stacking energy: -160.848
Base-Backbone interact. energy: -0.409
local terms energy: -146.562141
where:
bonds (distance) C4'-P energy: -32.293
bonds (distance) P-C4' energy: -22.640
flat angles C4'-P-C4' energy: -32.293
flat angles P-C4'-P energy: -18.282
tors. eta vs tors. theta energy: -41.054
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -570.842402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.842402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.525431 (E_RNA)
where:
Base-Base interactions energy: -415.793
where: short stacking energy: -156.915
Base-Backbone interact. energy: 3.646
local terms energy: -159.377864
where:
bonds (distance) C4'-P energy: -26.987
bonds (distance) P-C4' energy: -32.121
flat angles C4'-P-C4' energy: -35.751
flat angles P-C4'-P energy: -19.683
tors. eta vs tors. theta energy: -44.836
Dist. restrs. and SS energy: 0.683 (S_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: 311
Temperature: 1.200000
Total energy: -565.746798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.746798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.552551 (E_RNA)
where:
Base-Base interactions energy: -415.862
where: short stacking energy: -156.392
Base-Backbone interact. energy: 2.643
local terms energy: -153.333390
where:
bonds (distance) C4'-P energy: -23.863
bonds (distance) P-C4' energy: -26.124
flat angles C4'-P-C4' energy: -35.075
flat angles P-C4'-P energy: -24.130
tors. eta vs tors. theta energy: -44.142
Dist. restrs. and SS energy: 0.806 (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: 9
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -555.275842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.275842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.516548 (E_RNA)
where:
Base-Base interactions energy: -398.689
where: short stacking energy: -145.699
Base-Backbone interact. energy: -0.616
local terms energy: -156.211321
where:
bonds (distance) C4'-P energy: -26.510
bonds (distance) P-C4' energy: -24.923
flat angles C4'-P-C4' energy: -35.159
flat angles P-C4'-P energy: -26.419
tors. eta vs tors. theta energy: -43.200
Dist. restrs. and SS energy: 0.241 (S_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: 311
Temperature: 1.300000
Total energy: -554.623169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.623169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.838915 (E_RNA)
where:
Base-Base interactions energy: -411.890
where: short stacking energy: -149.180
Base-Backbone interact. energy: -0.234
local terms energy: -142.715463
where:
bonds (distance) C4'-P energy: -22.357
bonds (distance) P-C4' energy: -27.581
flat angles C4'-P-C4' energy: -33.470
flat angles P-C4'-P energy: -17.303
tors. eta vs tors. theta energy: -42.004
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -519.095121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.095121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.847254 (E_RNA)
where:
Base-Base interactions energy: -389.730
where: short stacking energy: -144.081
Base-Backbone interact. energy: -0.234
local terms energy: -132.883603
where:
bonds (distance) C4'-P energy: -20.191
bonds (distance) P-C4' energy: -29.716
flat angles C4'-P-C4' energy: -27.457
flat angles P-C4'-P energy: -14.609
tors. eta vs tors. theta energy: -40.911
Dist. restrs. and SS energy: 3.752 (S_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: 312
Temperature: 0.900000
Total energy: -640.645013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.645013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.758195 (E_RNA)
where:
Base-Base interactions energy: -471.542
where: short stacking energy: -178.178
Base-Backbone interact. energy: -0.319
local terms energy: -168.897161
where:
bonds (distance) C4'-P energy: -22.979
bonds (distance) P-C4' energy: -29.504
flat angles C4'-P-C4' energy: -36.269
flat angles P-C4'-P energy: -27.272
tors. eta vs tors. theta energy: -52.873
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -629.803261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.803261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.284779 (E_RNA)
where:
Base-Base interactions energy: -461.407
where: short stacking energy: -180.824
Base-Backbone interact. energy: -0.001
local terms energy: -168.876621
where:
bonds (distance) C4'-P energy: -28.074
bonds (distance) P-C4' energy: -28.022
flat angles C4'-P-C4' energy: -34.122
flat angles P-C4'-P energy: -25.236
tors. eta vs tors. theta energy: -53.422
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -627.895485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.895485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.365237 (E_RNA)
where:
Base-Base interactions energy: -454.992
where: short stacking energy: -177.604
Base-Backbone interact. energy: -0.213
local terms energy: -173.159700
where:
bonds (distance) C4'-P energy: -28.654
bonds (distance) P-C4' energy: -29.050
flat angles C4'-P-C4' energy: -36.303
flat angles P-C4'-P energy: -26.684
tors. eta vs tors. theta energy: -52.469
Dist. restrs. and SS energy: 0.470 (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: 5
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -615.017011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.017011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.550523 (E_RNA)
where:
Base-Base interactions energy: -450.139
where: short stacking energy: -172.257
Base-Backbone interact. energy: -0.574
local terms energy: -164.837550
where:
bonds (distance) C4'-P energy: -26.834
bonds (distance) P-C4' energy: -26.755
flat angles C4'-P-C4' energy: -32.368
flat angles P-C4'-P energy: -26.963
tors. eta vs tors. theta energy: -51.917
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -568.655133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.655133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.046393 (E_RNA)
where:
Base-Base interactions energy: -423.413
where: short stacking energy: -153.790
Base-Backbone interact. energy: -1.787
local terms energy: -143.846732
where:
bonds (distance) C4'-P energy: -30.969
bonds (distance) P-C4' energy: -25.317
flat angles C4'-P-C4' energy: -26.587
flat angles P-C4'-P energy: -17.782
tors. eta vs tors. theta energy: -43.191
Dist. restrs. and SS energy: 0.391 (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: 7
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -557.210354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.210354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.104461 (E_RNA)
where:
Base-Base interactions energy: -412.055
where: short stacking energy: -154.425
Base-Backbone interact. energy: -0.150
local terms energy: -145.899063
where:
bonds (distance) C4'-P energy: -24.996
bonds (distance) P-C4' energy: -27.707
flat angles C4'-P-C4' energy: -28.234
flat angles P-C4'-P energy: -22.884
tors. eta vs tors. theta energy: -42.079
Dist. restrs. and SS energy: 0.894 (S_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: 312
Temperature: 1.200000
Total energy: -562.449895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.449895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.181120 (E_RNA)
where:
Base-Base interactions energy: -415.503
where: short stacking energy: -151.155
Base-Backbone interact. energy: -0.293
local terms energy: -147.384878
where:
bonds (distance) C4'-P energy: -21.854
bonds (distance) P-C4' energy: -25.916
flat angles C4'-P-C4' energy: -29.113
flat angles P-C4'-P energy: -25.687
tors. eta vs tors. theta energy: -44.815
Dist. restrs. and SS energy: 0.731 (S_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: 312
Temperature: 1.250000
Total energy: -548.983431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.983431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.453846 (E_RNA)
where:
Base-Base interactions energy: -413.645
where: short stacking energy: -148.474
Base-Backbone interact. energy: -0.333
local terms energy: -135.475669
where:
bonds (distance) C4'-P energy: -18.883
bonds (distance) P-C4' energy: -26.204
flat angles C4'-P-C4' energy: -29.009
flat angles P-C4'-P energy: -18.369
tors. eta vs tors. theta energy: -43.011
Dist. restrs. and SS energy: 0.470 (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: 6
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -546.434968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.434968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.759550 (E_RNA)
where:
Base-Base interactions energy: -416.248
where: short stacking energy: -155.179
Base-Backbone interact. energy: -0.109
local terms energy: -131.401647
where:
bonds (distance) C4'-P energy: -25.641
bonds (distance) P-C4' energy: -20.095
flat angles C4'-P-C4' energy: -27.375
flat angles P-C4'-P energy: -16.558
tors. eta vs tors. theta energy: -41.732
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -527.407678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.407678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.746254 (E_RNA)
where:
Base-Base interactions energy: -390.825
where: short stacking energy: -143.531
Base-Backbone interact. energy: 0.319
local terms energy: -139.240128
where:
bonds (distance) C4'-P energy: -22.929
bonds (distance) P-C4' energy: -24.958
flat angles C4'-P-C4' energy: -30.349
flat angles P-C4'-P energy: -20.497
tors. eta vs tors. theta energy: -40.508
Dist. restrs. and SS energy: 2.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -644.126182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.126182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.432982 (E_RNA)
where:
Base-Base interactions energy: -470.691
where: short stacking energy: -182.685
Base-Backbone interact. energy: -0.211
local terms energy: -173.531164
where:
bonds (distance) C4'-P energy: -32.013
bonds (distance) P-C4' energy: -24.020
flat angles C4'-P-C4' energy: -36.372
flat angles P-C4'-P energy: -27.136
tors. eta vs tors. theta energy: -53.990
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -643.844000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.844000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.530145 (E_RNA)
where:
Base-Base interactions energy: -464.206
where: short stacking energy: -174.200
Base-Backbone interact. energy: -0.000
local terms energy: -180.323857
where:
bonds (distance) C4'-P energy: -32.949
bonds (distance) P-C4' energy: -30.959
flat angles C4'-P-C4' energy: -35.923
flat angles P-C4'-P energy: -25.750
tors. eta vs tors. theta energy: -54.743
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -624.081274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.081274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.179232 (E_RNA)
where:
Base-Base interactions energy: -464.700
where: short stacking energy: -178.306
Base-Backbone interact. energy: -0.004
local terms energy: -159.475322
where:
bonds (distance) C4'-P energy: -22.214
bonds (distance) P-C4' energy: -33.554
flat angles C4'-P-C4' energy: -31.023
flat angles P-C4'-P energy: -20.291
tors. eta vs tors. theta energy: -52.394
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -616.782329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.782329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.368548 (E_RNA)
where:
Base-Base interactions energy: -457.451
where: short stacking energy: -173.856
Base-Backbone interact. energy: -0.006
local terms energy: -159.911973
where:
bonds (distance) C4'-P energy: -20.830
bonds (distance) P-C4' energy: -32.040
flat angles C4'-P-C4' energy: -32.136
flat angles P-C4'-P energy: -23.652
tors. eta vs tors. theta energy: -51.254
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -568.243758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.243758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.076542 (E_RNA)
where:
Base-Base interactions energy: -429.183
where: short stacking energy: -157.267
Base-Backbone interact. energy: 0.270
local terms energy: -140.163499
where:
bonds (distance) C4'-P energy: -22.208
bonds (distance) P-C4' energy: -25.692
flat angles C4'-P-C4' energy: -30.969
flat angles P-C4'-P energy: -19.029
tors. eta vs tors. theta energy: -42.267
Dist. restrs. and SS energy: 0.833 (S_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: 313
Temperature: 1.150000
Total energy: -581.789016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.789016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.269907 (E_RNA)
where:
Base-Base interactions energy: -434.419
where: short stacking energy: -161.550
Base-Backbone interact. energy: 0.465
local terms energy: -148.316482
where:
bonds (distance) C4'-P energy: -25.507
bonds (distance) P-C4' energy: -26.307
flat angles C4'-P-C4' energy: -28.951
flat angles P-C4'-P energy: -25.541
tors. eta vs tors. theta energy: -42.011
Dist. restrs. and SS energy: 0.481 (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: 7
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -553.437595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.437595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.738043 (E_RNA)
where:
Base-Base interactions energy: -414.608
where: short stacking energy: -157.440
Base-Backbone interact. energy: 1.984
local terms energy: -143.113798
where:
bonds (distance) C4'-P energy: -23.638
bonds (distance) P-C4' energy: -24.030
flat angles C4'-P-C4' energy: -33.918
flat angles P-C4'-P energy: -19.376
tors. eta vs tors. theta energy: -42.153
Dist. restrs. and SS energy: 2.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -546.636532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.636532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.065661 (E_RNA)
where:
Base-Base interactions energy: -408.978
where: short stacking energy: -150.828
Base-Backbone interact. energy: -0.273
local terms energy: -138.369043
where:
bonds (distance) C4'-P energy: -27.534
bonds (distance) P-C4' energy: -15.805
flat angles C4'-P-C4' energy: -30.327
flat angles P-C4'-P energy: -22.217
tors. eta vs tors. theta energy: -42.486
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -525.005094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.005094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.316963 (E_RNA)
where:
Base-Base interactions energy: -388.834
where: short stacking energy: -135.908
Base-Backbone interact. energy: -0.579
local terms energy: -135.904049
where:
bonds (distance) C4'-P energy: -30.021
bonds (distance) P-C4' energy: -24.193
flat angles C4'-P-C4' energy: -25.193
flat angles P-C4'-P energy: -17.224
tors. eta vs tors. theta energy: -39.274
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -499.301458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.301458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.469905 (E_RNA)
where:
Base-Base interactions energy: -370.367
where: short stacking energy: -132.882
Base-Backbone interact. energy: 0.076
local terms energy: -132.178353
where:
bonds (distance) C4'-P energy: -19.069
bonds (distance) P-C4' energy: -26.973
flat angles C4'-P-C4' energy: -31.426
flat angles P-C4'-P energy: -17.160
tors. eta vs tors. theta energy: -37.551
Dist. restrs. and SS energy: 3.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -641.459954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.459954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.510654 (E_RNA)
where:
Base-Base interactions energy: -463.400
where: short stacking energy: -179.839
Base-Backbone interact. energy: -0.123
local terms energy: -179.029872
where:
bonds (distance) C4'-P energy: -30.047
bonds (distance) P-C4' energy: -33.051
flat angles C4'-P-C4' energy: -37.410
flat angles P-C4'-P energy: -25.317
tors. eta vs tors. theta energy: -53.205
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -635.391429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.391429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.517140 (E_RNA)
where:
Base-Base interactions energy: -465.567
where: short stacking energy: -173.432
Base-Backbone interact. energy: -0.000
local terms energy: -169.950124
where:
bonds (distance) C4'-P energy: -31.975
bonds (distance) P-C4' energy: -24.475
flat angles C4'-P-C4' energy: -32.750
flat angles P-C4'-P energy: -30.228
tors. eta vs tors. theta energy: -50.522
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -637.956048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.956048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.323983 (E_RNA)
where:
Base-Base interactions energy: -469.125
where: short stacking energy: -179.568
Base-Backbone interact. energy: -0.079
local terms energy: -169.119601
where:
bonds (distance) C4'-P energy: -29.544
bonds (distance) P-C4' energy: -27.217
flat angles C4'-P-C4' energy: -34.415
flat angles P-C4'-P energy: -24.376
tors. eta vs tors. theta energy: -53.567
Dist. restrs. and SS energy: 0.368 (S_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: 314
Temperature: 1.050000
Total energy: -615.864355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.864355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.123773 (E_RNA)
where:
Base-Base interactions energy: -460.618
where: short stacking energy: -176.553
Base-Backbone interact. energy: -0.156
local terms energy: -155.349738
where:
bonds (distance) C4'-P energy: -20.900
bonds (distance) P-C4' energy: -25.828
flat angles C4'-P-C4' energy: -30.401
flat angles P-C4'-P energy: -25.892
tors. eta vs tors. theta energy: -52.328
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -584.211406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.211406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.821387 (E_RNA)
where:
Base-Base interactions energy: -430.531
where: short stacking energy: -165.253
Base-Backbone interact. energy: -1.803
local terms energy: -152.486974
where:
bonds (distance) C4'-P energy: -28.650
bonds (distance) P-C4' energy: -26.157
flat angles C4'-P-C4' energy: -33.368
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -42.497
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -564.411867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.411867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.711917 (E_RNA)
where:
Base-Base interactions energy: -421.222
where: short stacking energy: -154.210
Base-Backbone interact. energy: -1.120
local terms energy: -143.369528
where:
bonds (distance) C4'-P energy: -27.764
bonds (distance) P-C4' energy: -25.412
flat angles C4'-P-C4' energy: -32.483
flat angles P-C4'-P energy: -16.954
tors. eta vs tors. theta energy: -40.757
Dist. restrs. and SS energy: 1.300 (S_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: -553.487043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.487043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.203888 (E_RNA)
where:
Base-Base interactions energy: -410.071
where: short stacking energy: -152.825
Base-Backbone interact. energy: 0.313
local terms energy: -144.445698
where:
bonds (distance) C4'-P energy: -23.297
bonds (distance) P-C4' energy: -27.145
flat angles C4'-P-C4' energy: -34.051
flat angles P-C4'-P energy: -19.705
tors. eta vs tors. theta energy: -40.248
Dist. restrs. and SS energy: 0.717 (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: 6
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -537.878694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.878694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.927370 (E_RNA)
where:
Base-Base interactions energy: -401.395
where: short stacking energy: -147.363
Base-Backbone interact. energy: 0.283
local terms energy: -138.815746
where:
bonds (distance) C4'-P energy: -24.841
bonds (distance) P-C4' energy: -22.173
flat angles C4'-P-C4' energy: -29.741
flat angles P-C4'-P energy: -17.718
tors. eta vs tors. theta energy: -44.343
Dist. restrs. and SS energy: 2.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -534.230286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.230286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.768595 (E_RNA)
where:
Base-Base interactions energy: -415.586
where: short stacking energy: -150.279
Base-Backbone interact. energy: 0.728
local terms energy: -119.910320
where:
bonds (distance) C4'-P energy: -25.289
bonds (distance) P-C4' energy: -16.816
flat angles C4'-P-C4' energy: -22.563
flat angles P-C4'-P energy: -16.295
tors. eta vs tors. theta energy: -38.947
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -513.292817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.292817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.228773 (E_RNA)
where:
Base-Base interactions energy: -384.125
where: short stacking energy: -132.233
Base-Backbone interact. energy: -0.719
local terms energy: -133.384934
where:
bonds (distance) C4'-P energy: -24.788
bonds (distance) P-C4' energy: -21.874
flat angles C4'-P-C4' energy: -31.796
flat angles P-C4'-P energy: -19.355
tors. eta vs tors. theta energy: -35.572
Dist. restrs. and SS energy: 4.936 (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: 8
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -643.390256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.390256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.734103 (E_RNA)
where:
Base-Base interactions energy: -475.019
where: short stacking energy: -183.249
Base-Backbone interact. energy: -0.168
local terms energy: -169.672190
where:
bonds (distance) C4'-P energy: -28.622
bonds (distance) P-C4' energy: -33.242
flat angles C4'-P-C4' energy: -31.511
flat angles P-C4'-P energy: -23.525
tors. eta vs tors. theta energy: -52.772
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -638.948056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.948056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.242200 (E_RNA)
where:
Base-Base interactions energy: -464.096
where: short stacking energy: -178.716
Base-Backbone interact. energy: -0.291
local terms energy: -174.855300
where:
bonds (distance) C4'-P energy: -30.355
bonds (distance) P-C4' energy: -30.423
flat angles C4'-P-C4' energy: -33.733
flat angles P-C4'-P energy: -25.976
tors. eta vs tors. theta energy: -54.367
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -635.190205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.190205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.778824 (E_RNA)
where:
Base-Base interactions energy: -460.602
where: short stacking energy: -174.703
Base-Backbone interact. energy: -0.002
local terms energy: -175.175490
where:
bonds (distance) C4'-P energy: -27.449
bonds (distance) P-C4' energy: -30.514
flat angles C4'-P-C4' energy: -35.013
flat angles P-C4'-P energy: -29.316
tors. eta vs tors. theta energy: -52.883
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -588.342111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.342111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.582823 (E_RNA)
where:
Base-Base interactions energy: -438.682
where: short stacking energy: -159.647
Base-Backbone interact. energy: 0.403
local terms energy: -150.303591
where:
bonds (distance) C4'-P energy: -22.970
bonds (distance) P-C4' energy: -26.847
flat angles C4'-P-C4' energy: -34.385
flat angles P-C4'-P energy: -22.897
tors. eta vs tors. theta energy: -43.203
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -617.722414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.722414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.987639 (E_RNA)
where:
Base-Base interactions energy: -449.732
where: short stacking energy: -171.039
Base-Backbone interact. energy: -0.001
local terms energy: -168.255261
where:
bonds (distance) C4'-P energy: -31.319
bonds (distance) P-C4' energy: -24.726
flat angles C4'-P-C4' energy: -35.063
flat angles P-C4'-P energy: -25.158
tors. eta vs tors. theta energy: -51.989
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -559.855654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.855654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.701826 (E_RNA)
where:
Base-Base interactions energy: -416.551
where: short stacking energy: -154.333
Base-Backbone interact. energy: 1.827
local terms energy: -145.978000
where:
bonds (distance) C4'-P energy: -26.232
bonds (distance) P-C4' energy: -23.074
flat angles C4'-P-C4' energy: -32.110
flat angles P-C4'-P energy: -22.355
tors. eta vs tors. theta energy: -42.208
Dist. restrs. and SS energy: 0.846 (S_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: 315
Temperature: 1.200000
Total energy: -552.506995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.506995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.027321 (E_RNA)
where:
Base-Base interactions energy: -411.738
where: short stacking energy: -145.106
Base-Backbone interact. energy: -0.891
local terms energy: -140.397467
where:
bonds (distance) C4'-P energy: -27.573
bonds (distance) P-C4' energy: -24.789
flat angles C4'-P-C4' energy: -25.477
flat angles P-C4'-P energy: -19.629
tors. eta vs tors. theta energy: -42.930
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -560.285242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.285242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.999582 (E_RNA)
where:
Base-Base interactions energy: -415.979
where: short stacking energy: -159.629
Base-Backbone interact. energy: 1.717
local terms energy: -146.738036
where:
bonds (distance) C4'-P energy: -21.400
bonds (distance) P-C4' energy: -27.848
flat angles C4'-P-C4' energy: -29.646
flat angles P-C4'-P energy: -26.074
tors. eta vs tors. theta energy: -41.769
Dist. restrs. and SS energy: 0.714 (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: 315
Temperature: 1.300000
Total energy: -529.331839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.331839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.119366 (E_RNA)
where:
Base-Base interactions energy: -390.965
where: short stacking energy: -151.221
Base-Backbone interact. energy: 1.279
local terms energy: -143.432605
where:
bonds (distance) C4'-P energy: -25.048
bonds (distance) P-C4' energy: -25.092
flat angles C4'-P-C4' energy: -29.441
flat angles P-C4'-P energy: -26.610
tors. eta vs tors. theta energy: -37.241
Dist. restrs. and SS energy: 3.788 (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: 1
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -526.641060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.641060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.334661 (E_RNA)
where:
Base-Base interactions energy: -409.771
where: short stacking energy: -150.235
Base-Backbone interact. energy: -1.365
local terms energy: -116.198529
where:
bonds (distance) C4'-P energy: -13.210
bonds (distance) P-C4' energy: -25.794
flat angles C4'-P-C4' energy: -26.425
flat angles P-C4'-P energy: -14.417
tors. eta vs tors. theta energy: -36.354
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -645.652177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.652177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.964700 (E_RNA)
where:
Base-Base interactions energy: -464.590
where: short stacking energy: -176.482
Base-Backbone interact. energy: -0.122
local terms energy: -182.446312
where:
bonds (distance) C4'-P energy: -30.775
bonds (distance) P-C4' energy: -34.155
flat angles C4'-P-C4' energy: -35.863
flat angles P-C4'-P energy: -28.699
tors. eta vs tors. theta energy: -52.955
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -638.828012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.828012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.308694 (E_RNA)
where:
Base-Base interactions energy: -466.211
where: short stacking energy: -178.999
Base-Backbone interact. energy: -0.001
local terms energy: -173.096929
where:
bonds (distance) C4'-P energy: -26.736
bonds (distance) P-C4' energy: -31.968
flat angles C4'-P-C4' energy: -33.624
flat angles P-C4'-P energy: -26.958
tors. eta vs tors. theta energy: -53.811
Dist. restrs. and SS energy: 0.481 (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: 4
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -628.168796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.168796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.555586 (E_RNA)
where:
Base-Base interactions energy: -451.088
where: short stacking energy: -171.207
Base-Backbone interact. energy: -0.012
local terms energy: -177.455154
where:
bonds (distance) C4'-P energy: -30.541
bonds (distance) P-C4' energy: -31.833
flat angles C4'-P-C4' energy: -34.933
flat angles P-C4'-P energy: -27.540
tors. eta vs tors. theta energy: -52.608
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -583.520765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.520765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.291622 (E_RNA)
where:
Base-Base interactions energy: -433.693
where: short stacking energy: -162.967
Base-Backbone interact. energy: -0.103
local terms energy: -150.495194
where:
bonds (distance) C4'-P energy: -29.922
bonds (distance) P-C4' energy: -25.192
flat angles C4'-P-C4' energy: -30.100
flat angles P-C4'-P energy: -19.683
tors. eta vs tors. theta energy: -45.598
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -614.318367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.318367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.965354 (E_RNA)
where:
Base-Base interactions energy: -451.034
where: short stacking energy: -173.815
Base-Backbone interact. energy: -0.001
local terms energy: -163.929801
where:
bonds (distance) C4'-P energy: -27.486
bonds (distance) P-C4' energy: -29.338
flat angles C4'-P-C4' energy: -32.400
flat angles P-C4'-P energy: -20.945
tors. eta vs tors. theta energy: -53.761
Dist. restrs. and SS energy: 0.647 (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: 7
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -571.740351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.740351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.992038 (E_RNA)
where:
Base-Base interactions energy: -424.517
where: short stacking energy: -154.687
Base-Backbone interact. energy: 3.214
local terms energy: -150.689505
where:
bonds (distance) C4'-P energy: -30.033
bonds (distance) P-C4' energy: -25.477
flat angles C4'-P-C4' energy: -28.750
flat angles P-C4'-P energy: -23.210
tors. eta vs tors. theta energy: -43.219
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -561.473860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.473860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.320194 (E_RNA)
where:
Base-Base interactions energy: -415.361
where: short stacking energy: -157.815
Base-Backbone interact. energy: 1.343
local terms energy: -150.301695
where:
bonds (distance) C4'-P energy: -28.678
bonds (distance) P-C4' energy: -29.811
flat angles C4'-P-C4' energy: -28.664
flat angles P-C4'-P energy: -19.160
tors. eta vs tors. theta energy: -43.989
Dist. restrs. and SS energy: 2.846 (S_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: 316
Temperature: 1.250000
Total energy: -547.265477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.265477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.061859 (E_RNA)
where:
Base-Base interactions energy: -425.418
where: short stacking energy: -157.523
Base-Backbone interact. energy: -0.392
local terms energy: -122.251827
where:
bonds (distance) C4'-P energy: -20.629
bonds (distance) P-C4' energy: -15.977
flat angles C4'-P-C4' energy: -29.521
flat angles P-C4'-P energy: -16.427
tors. eta vs tors. theta energy: -39.698
Dist. restrs. and SS energy: 0.796 (S_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: 316
Temperature: 1.300000
Total energy: -554.816167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.816167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.638881 (E_RNA)
where:
Base-Base interactions energy: -403.874
where: short stacking energy: -151.672
Base-Backbone interact. energy: -0.234
local terms energy: -151.530847
where:
bonds (distance) C4'-P energy: -29.335
bonds (distance) P-C4' energy: -26.280
flat angles C4'-P-C4' energy: -31.517
flat angles P-C4'-P energy: -21.420
tors. eta vs tors. theta energy: -42.979
Dist. restrs. and SS energy: 0.823 (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: 6
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -520.392115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.392115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.203225 (E_RNA)
where:
Base-Base interactions energy: -394.033
where: short stacking energy: -147.382
Base-Backbone interact. energy: 0.304
local terms energy: -128.473688
where:
bonds (distance) C4'-P energy: -25.104
bonds (distance) P-C4' energy: -22.807
flat angles C4'-P-C4' energy: -27.872
flat angles P-C4'-P energy: -12.002
tors. eta vs tors. theta energy: -40.689
Dist. restrs. and SS energy: 1.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -650.718119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.718119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.056554 (E_RNA)
where:
Base-Base interactions energy: -475.773
where: short stacking energy: -182.795
Base-Backbone interact. energy: -0.043
local terms energy: -175.342429
where:
bonds (distance) C4'-P energy: -29.913
bonds (distance) P-C4' energy: -29.958
flat angles C4'-P-C4' energy: -35.394
flat angles P-C4'-P energy: -25.911
tors. eta vs tors. theta energy: -54.167
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -638.346352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.346352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.577608 (E_RNA)
where:
Base-Base interactions energy: -467.140
where: short stacking energy: -182.548
Base-Backbone interact. energy: -0.004
local terms energy: -171.432968
where:
bonds (distance) C4'-P energy: -26.030
bonds (distance) P-C4' energy: -29.206
flat angles C4'-P-C4' energy: -33.645
flat angles P-C4'-P energy: -30.221
tors. eta vs tors. theta energy: -52.330
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -628.983234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.983234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.070449 (E_RNA)
where:
Base-Base interactions energy: -461.140
where: short stacking energy: -176.865
Base-Backbone interact. energy: -0.005
local terms energy: -167.925722
where:
bonds (distance) C4'-P energy: -26.425
bonds (distance) P-C4' energy: -26.389
flat angles C4'-P-C4' energy: -35.217
flat angles P-C4'-P energy: -27.956
tors. eta vs tors. theta energy: -51.940
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -619.457487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.457487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.602179 (E_RNA)
where:
Base-Base interactions energy: -458.422
where: short stacking energy: -173.942
Base-Backbone interact. energy: -0.001
local terms energy: -161.179123
where:
bonds (distance) C4'-P energy: -32.426
bonds (distance) P-C4' energy: -29.141
flat angles C4'-P-C4' energy: -27.607
flat angles P-C4'-P energy: -21.103
tors. eta vs tors. theta energy: -50.901
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -574.738057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.738057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.203335 (E_RNA)
where:
Base-Base interactions energy: -434.740
where: short stacking energy: -157.722
Base-Backbone interact. energy: -0.305
local terms energy: -140.158123
where:
bonds (distance) C4'-P energy: -23.060
bonds (distance) P-C4' energy: -21.401
flat angles C4'-P-C4' energy: -30.465
flat angles P-C4'-P energy: -22.748
tors. eta vs tors. theta energy: -42.484
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -556.440485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.440485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.104705 (E_RNA)
where:
Base-Base interactions energy: -418.279
where: short stacking energy: -154.232
Base-Backbone interact. energy: -0.574
local terms energy: -139.252550
where:
bonds (distance) C4'-P energy: -21.623
bonds (distance) P-C4' energy: -19.430
flat angles C4'-P-C4' energy: -32.854
flat angles P-C4'-P energy: -19.385
tors. eta vs tors. theta energy: -45.960
Dist. restrs. and SS energy: 1.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -558.519993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.519993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.069385 (E_RNA)
where:
Base-Base interactions energy: -425.631
where: short stacking energy: -164.014
Base-Backbone interact. energy: 5.520
local terms energy: -138.957620
where:
bonds (distance) C4'-P energy: -22.777
bonds (distance) P-C4' energy: -30.942
flat angles C4'-P-C4' energy: -30.075
flat angles P-C4'-P energy: -14.655
tors. eta vs tors. theta energy: -40.508
Dist. restrs. and SS energy: 0.549 (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: 1
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -554.674536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.674536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.638180 (E_RNA)
where:
Base-Base interactions energy: -417.730
where: short stacking energy: -151.975
Base-Backbone interact. energy: 2.320
local terms energy: -140.227993
where:
bonds (distance) C4'-P energy: -17.271
bonds (distance) P-C4' energy: -26.401
flat angles C4'-P-C4' energy: -30.170
flat angles P-C4'-P energy: -23.211
tors. eta vs tors. theta energy: -43.175
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -541.350787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.350787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.454938 (E_RNA)
where:
Base-Base interactions energy: -411.466
where: short stacking energy: -153.777
Base-Backbone interact. energy: 2.583
local terms energy: -133.572351
where:
bonds (distance) C4'-P energy: -15.585
bonds (distance) P-C4' energy: -23.071
flat angles C4'-P-C4' energy: -32.623
flat angles P-C4'-P energy: -19.657
tors. eta vs tors. theta energy: -42.637
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -527.003263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.003263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.912094 (E_RNA)
where:
Base-Base interactions energy: -386.133
where: short stacking energy: -136.070
Base-Backbone interact. energy: 1.425
local terms energy: -143.204347
where:
bonds (distance) C4'-P energy: -16.312
bonds (distance) P-C4' energy: -30.456
flat angles C4'-P-C4' energy: -27.010
flat angles P-C4'-P energy: -25.813
tors. eta vs tors. theta energy: -43.613
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -640.546309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.546309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.768207 (E_RNA)
where:
Base-Base interactions energy: -476.145
where: short stacking energy: -182.890
Base-Backbone interact. energy: -0.001
local terms energy: -165.246248
where:
bonds (distance) C4'-P energy: -28.787
bonds (distance) P-C4' energy: -30.266
flat angles C4'-P-C4' energy: -30.584
flat angles P-C4'-P energy: -23.996
tors. eta vs tors. theta energy: -51.614
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -632.570229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.570229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.750207 (E_RNA)
where:
Base-Base interactions energy: -461.902
where: short stacking energy: -180.297
Base-Backbone interact. energy: -0.000
local terms energy: -170.847789
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -31.922
flat angles C4'-P-C4' energy: -33.963
flat angles P-C4'-P energy: -24.508
tors. eta vs tors. theta energy: -52.780
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -626.837633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.837633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.183994 (E_RNA)
where:
Base-Base interactions energy: -461.208
where: short stacking energy: -173.172
Base-Backbone interact. energy: -0.773
local terms energy: -165.202712
where:
bonds (distance) C4'-P energy: -27.237
bonds (distance) P-C4' energy: -33.126
flat angles C4'-P-C4' energy: -30.905
flat angles P-C4'-P energy: -22.520
tors. eta vs tors. theta energy: -51.414
Dist. restrs. and SS energy: 0.346 (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: 5
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -617.652563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.652563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.014652 (E_RNA)
where:
Base-Base interactions energy: -455.042
where: short stacking energy: -174.560
Base-Backbone interact. energy: -0.162
local terms energy: -162.810556
where:
bonds (distance) C4'-P energy: -23.123
bonds (distance) P-C4' energy: -27.445
flat angles C4'-P-C4' energy: -36.380
flat angles P-C4'-P energy: -25.768
tors. eta vs tors. theta energy: -50.094
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -573.789989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.789989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.360474 (E_RNA)
where:
Base-Base interactions energy: -423.365
where: short stacking energy: -157.131
Base-Backbone interact. energy: 1.831
local terms energy: -152.826580
where:
bonds (distance) C4'-P energy: -20.464
bonds (distance) P-C4' energy: -31.670
flat angles C4'-P-C4' energy: -33.652
flat angles P-C4'-P energy: -21.559
tors. eta vs tors. theta energy: -45.481
Dist. restrs. and SS energy: 0.570 (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: 10
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -573.796231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.796231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.709035 (E_RNA)
where:
Base-Base interactions energy: -415.900
where: short stacking energy: -153.951
Base-Backbone interact. energy: -0.766
local terms energy: -158.043208
where:
bonds (distance) C4'-P energy: -25.197
bonds (distance) P-C4' energy: -30.365
flat angles C4'-P-C4' energy: -31.657
flat angles P-C4'-P energy: -24.341
tors. eta vs tors. theta energy: -46.484
Dist. restrs. and SS energy: 0.913 (S_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: 318
Temperature: 1.200000
Total energy: -550.947191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.947191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.098733 (E_RNA)
where:
Base-Base interactions energy: -404.540
where: short stacking energy: -144.226
Base-Backbone interact. energy: 0.567
local terms energy: -148.125807
where:
bonds (distance) C4'-P energy: -27.322
bonds (distance) P-C4' energy: -28.601
flat angles C4'-P-C4' energy: -29.961
flat angles P-C4'-P energy: -20.054
tors. eta vs tors. theta energy: -42.188
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -542.878182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.878182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.542403 (E_RNA)
where:
Base-Base interactions energy: -414.017
where: short stacking energy: -143.202
Base-Backbone interact. energy: 6.635
local terms energy: -136.160248
where:
bonds (distance) C4'-P energy: -20.366
bonds (distance) P-C4' energy: -23.063
flat angles C4'-P-C4' energy: -31.536
flat angles P-C4'-P energy: -21.866
tors. eta vs tors. theta energy: -39.329
Dist. restrs. and SS energy: 0.664 (S_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: 318
Temperature: 1.300000
Total energy: -531.657653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.657653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.417217 (E_RNA)
where:
Base-Base interactions energy: -396.480
where: short stacking energy: -152.550
Base-Backbone interact. energy: -1.135
local terms energy: -135.801883
where:
bonds (distance) C4'-P energy: -21.924
bonds (distance) P-C4' energy: -28.625
flat angles C4'-P-C4' energy: -27.633
flat angles P-C4'-P energy: -16.079
tors. eta vs tors. theta energy: -41.541
Dist. restrs. and SS energy: 1.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -532.662860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.662860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.994568 (E_RNA)
where:
Base-Base interactions energy: -392.828
where: short stacking energy: -138.582
Base-Backbone interact. energy: 1.934
local terms energy: -142.100950
where:
bonds (distance) C4'-P energy: -30.251
bonds (distance) P-C4' energy: -22.100
flat angles C4'-P-C4' energy: -29.641
flat angles P-C4'-P energy: -19.333
tors. eta vs tors. theta energy: -40.775
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -636.937679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.937679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.002604 (E_RNA)
where:
Base-Base interactions energy: -465.082
where: short stacking energy: -177.731
Base-Backbone interact. energy: -0.001
local terms energy: -171.919820
where:
bonds (distance) C4'-P energy: -28.543
bonds (distance) P-C4' energy: -25.874
flat angles C4'-P-C4' energy: -36.865
flat angles P-C4'-P energy: -27.812
tors. eta vs tors. theta energy: -52.826
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -634.993915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.993915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.122435 (E_RNA)
where:
Base-Base interactions energy: -462.939
where: short stacking energy: -175.803
Base-Backbone interact. energy: -0.004
local terms energy: -172.179637
where:
bonds (distance) C4'-P energy: -24.956
bonds (distance) P-C4' energy: -32.135
flat angles C4'-P-C4' energy: -35.055
flat angles P-C4'-P energy: -26.263
tors. eta vs tors. theta energy: -53.771
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -623.115077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.115077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.522603 (E_RNA)
where:
Base-Base interactions energy: -460.074
where: short stacking energy: -181.239
Base-Backbone interact. energy: -0.011
local terms energy: -163.437673
where:
bonds (distance) C4'-P energy: -25.276
bonds (distance) P-C4' energy: -29.069
flat angles C4'-P-C4' energy: -34.855
flat angles P-C4'-P energy: -20.002
tors. eta vs tors. theta energy: -54.236
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -582.839323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.839323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.667068 (E_RNA)
where:
Base-Base interactions energy: -425.779
where: short stacking energy: -156.408
Base-Backbone interact. energy: 1.506
local terms energy: -159.437629
where:
bonds (distance) C4'-P energy: -29.866
bonds (distance) P-C4' energy: -34.309
flat angles C4'-P-C4' energy: -28.272
flat angles P-C4'-P energy: -23.747
tors. eta vs tors. theta energy: -43.244
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -603.468677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.468677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.907053 (E_RNA)
where:
Base-Base interactions energy: -437.689
where: short stacking energy: -160.917
Base-Backbone interact. energy: -0.000
local terms energy: -166.218113
where:
bonds (distance) C4'-P energy: -28.541
bonds (distance) P-C4' energy: -25.403
flat angles C4'-P-C4' energy: -33.947
flat angles P-C4'-P energy: -28.275
tors. eta vs tors. theta energy: -50.052
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -571.725647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.725647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.447634 (E_RNA)
where:
Base-Base interactions energy: -426.715
where: short stacking energy: -162.120
Base-Backbone interact. energy: -0.553
local terms energy: -145.180365
where:
bonds (distance) C4'-P energy: -15.578
bonds (distance) P-C4' energy: -28.370
flat angles C4'-P-C4' energy: -34.351
flat angles P-C4'-P energy: -25.854
tors. eta vs tors. theta energy: -41.028
Dist. restrs. and SS energy: 0.722 (S_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: 319
Temperature: 1.200000
Total energy: -562.736109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.736109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.520868 (E_RNA)
where:
Base-Base interactions energy: -416.947
where: short stacking energy: -157.220
Base-Backbone interact. energy: 2.113
local terms energy: -148.687130
where:
bonds (distance) C4'-P energy: -19.789
bonds (distance) P-C4' energy: -26.628
flat angles C4'-P-C4' energy: -33.395
flat angles P-C4'-P energy: -23.696
tors. eta vs tors. theta energy: -45.179
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -557.350736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.350736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.314557 (E_RNA)
where:
Base-Base interactions energy: -413.571
where: short stacking energy: -154.336
Base-Backbone interact. energy: -0.327
local terms energy: -144.416649
where:
bonds (distance) C4'-P energy: -19.920
bonds (distance) P-C4' energy: -28.942
flat angles C4'-P-C4' energy: -34.386
flat angles P-C4'-P energy: -19.836
tors. eta vs tors. theta energy: -41.333
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -551.043952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.043952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.577366 (E_RNA)
where:
Base-Base interactions energy: -410.724
where: short stacking energy: -152.122
Base-Backbone interact. energy: -0.737
local terms energy: -140.116289
where:
bonds (distance) C4'-P energy: -18.013
bonds (distance) P-C4' energy: -25.840
flat angles C4'-P-C4' energy: -28.287
flat angles P-C4'-P energy: -24.430
tors. eta vs tors. theta energy: -43.546
Dist. restrs. and SS energy: 0.533 (S_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: 319
Temperature: 1.350000
Total energy: -516.950489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.950489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.018045 (E_RNA)
where:
Base-Base interactions energy: -393.769
where: short stacking energy: -142.120
Base-Backbone interact. energy: -0.625
local terms energy: -123.624762
where:
bonds (distance) C4'-P energy: -19.089
bonds (distance) P-C4' energy: -17.769
flat angles C4'-P-C4' energy: -26.986
flat angles P-C4'-P energy: -16.640
tors. eta vs tors. theta energy: -43.140
Dist. restrs. and SS energy: 1.068 (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: 2
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -646.921408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.921408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.046645 (E_RNA)
where:
Base-Base interactions energy: -465.972
where: short stacking energy: -180.554
Base-Backbone interact. energy: -0.076
local terms energy: -180.998746
where:
bonds (distance) C4'-P energy: -32.681
bonds (distance) P-C4' energy: -32.291
flat angles C4'-P-C4' energy: -37.428
flat angles P-C4'-P energy: -26.224
tors. eta vs tors. theta energy: -52.375
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -634.350195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.350195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.897866 (E_RNA)
where:
Base-Base interactions energy: -463.564
where: short stacking energy: -176.269
Base-Backbone interact. energy: -0.001
local terms energy: -173.281700
where:
bonds (distance) C4'-P energy: -25.516
bonds (distance) P-C4' energy: -33.869
flat angles C4'-P-C4' energy: -35.607
flat angles P-C4'-P energy: -27.213
tors. eta vs tors. theta energy: -51.076
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -632.329589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.329589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.488555 (E_RNA)
where:
Base-Base interactions energy: -459.882
where: short stacking energy: -172.754
Base-Backbone interact. energy: -0.000
local terms energy: -172.606340
where:
bonds (distance) C4'-P energy: -33.089
bonds (distance) P-C4' energy: -26.027
flat angles C4'-P-C4' energy: -36.792
flat angles P-C4'-P energy: -24.870
tors. eta vs tors. theta energy: -51.828
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -585.679453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.679453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.119757 (E_RNA)
where:
Base-Base interactions energy: -435.574
where: short stacking energy: -161.675
Base-Backbone interact. energy: -0.940
local terms energy: -149.606439
where:
bonds (distance) C4'-P energy: -21.990
bonds (distance) P-C4' energy: -31.510
flat angles C4'-P-C4' energy: -32.461
flat angles P-C4'-P energy: -20.443
tors. eta vs tors. theta energy: -43.203
Dist. restrs. and SS energy: 0.440 (S_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: 320
Temperature: 1.100000
Total energy: -594.946737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.946737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.252176 (E_RNA)
where:
Base-Base interactions energy: -435.502
where: short stacking energy: -158.995
Base-Backbone interact. energy: -0.970
local terms energy: -158.779914
where:
bonds (distance) C4'-P energy: -27.536
bonds (distance) P-C4' energy: -33.105
flat angles C4'-P-C4' energy: -31.943
flat angles P-C4'-P energy: -22.990
tors. eta vs tors. theta energy: -43.206
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -605.964195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.964195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.157027 (E_RNA)
where:
Base-Base interactions energy: -457.272
where: short stacking energy: -169.872
Base-Backbone interact. energy: -0.001
local terms energy: -148.883583
where:
bonds (distance) C4'-P energy: -27.813
bonds (distance) P-C4' energy: -22.207
flat angles C4'-P-C4' energy: -29.955
flat angles P-C4'-P energy: -19.602
tors. eta vs tors. theta energy: -49.307
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -567.078496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.078496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.787915 (E_RNA)
where:
Base-Base interactions energy: -423.779
where: short stacking energy: -156.356
Base-Backbone interact. energy: 0.731
local terms energy: -144.740059
where:
bonds (distance) C4'-P energy: -24.315
bonds (distance) P-C4' energy: -28.404
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -40.008
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -552.441227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.441227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.664946 (E_RNA)
where:
Base-Base interactions energy: -410.846
where: short stacking energy: -151.132
Base-Backbone interact. energy: 0.016
local terms energy: -141.835668
where:
bonds (distance) C4'-P energy: -23.582
bonds (distance) P-C4' energy: -25.731
flat angles C4'-P-C4' energy: -31.744
flat angles P-C4'-P energy: -20.274
tors. eta vs tors. theta energy: -40.505
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -546.782425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.782425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.751144 (E_RNA)
where:
Base-Base interactions energy: -416.974
where: short stacking energy: -154.038
Base-Backbone interact. energy: 0.277
local terms energy: -131.054208
where:
bonds (distance) C4'-P energy: -18.284
bonds (distance) P-C4' energy: -25.270
flat angles C4'-P-C4' energy: -28.730
flat angles P-C4'-P energy: -18.552
tors. eta vs tors. theta energy: -40.218
Dist. restrs. and SS energy: 0.969 (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: 1
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -523.251905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.251905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.292939 (E_RNA)
where:
Base-Base interactions energy: -387.088
where: short stacking energy: -139.842
Base-Backbone interact. energy: -0.399
local terms energy: -136.806273
where:
bonds (distance) C4'-P energy: -24.096
bonds (distance) P-C4' energy: -20.945
flat angles C4'-P-C4' energy: -32.295
flat angles P-C4'-P energy: -17.189
tors. eta vs tors. theta energy: -42.281
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -636.983340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.983340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.129473 (E_RNA)
where:
Base-Base interactions energy: -465.529
where: short stacking energy: -179.579
Base-Backbone interact. energy: -0.289
local terms energy: -171.357545
where:
bonds (distance) C4'-P energy: -33.555
bonds (distance) P-C4' energy: -26.153
flat angles C4'-P-C4' energy: -36.413
flat angles P-C4'-P energy: -23.232
tors. eta vs tors. theta energy: -52.005
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -632.046524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.046524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.304911 (E_RNA)
where:
Base-Base interactions energy: -455.761
where: short stacking energy: -175.529
Base-Backbone interact. energy: -0.000
local terms energy: -176.543659
where:
bonds (distance) C4'-P energy: -29.055
bonds (distance) P-C4' energy: -33.411
flat angles C4'-P-C4' energy: -36.205
flat angles P-C4'-P energy: -27.911
tors. eta vs tors. theta energy: -49.962
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -624.474852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.474852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.691356 (E_RNA)
where:
Base-Base interactions energy: -459.574
where: short stacking energy: -176.939
Base-Backbone interact. energy: -0.158
local terms energy: -164.960024
where:
bonds (distance) C4'-P energy: -29.357
bonds (distance) P-C4' energy: -25.720
flat angles C4'-P-C4' energy: -29.489
flat angles P-C4'-P energy: -26.196
tors. eta vs tors. theta energy: -54.198
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -589.424028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.424028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.885002 (E_RNA)
where:
Base-Base interactions energy: -441.187
where: short stacking energy: -162.078
Base-Backbone interact. energy: -0.017
local terms energy: -148.680755
where:
bonds (distance) C4'-P energy: -27.987
bonds (distance) P-C4' energy: -23.043
flat angles C4'-P-C4' energy: -32.926
flat angles P-C4'-P energy: -25.628
tors. eta vs tors. theta energy: -39.096
Dist. restrs. and SS energy: 0.461 (S_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: 321
Temperature: 1.100000
Total energy: -569.764645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.764645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.204166 (E_RNA)
where:
Base-Base interactions energy: -426.773
where: short stacking energy: -165.626
Base-Backbone interact. energy: -1.914
local terms energy: -141.517221
where:
bonds (distance) C4'-P energy: -21.687
bonds (distance) P-C4' energy: -25.789
flat angles C4'-P-C4' energy: -32.303
flat angles P-C4'-P energy: -18.035
tors. eta vs tors. theta energy: -43.703
Dist. restrs. and SS energy: 0.440 (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: 5
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -598.799472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.799472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.123949 (E_RNA)
where:
Base-Base interactions energy: -441.712
where: short stacking energy: -163.558
Base-Backbone interact. energy: -0.239
local terms energy: -157.172788
where:
bonds (distance) C4'-P energy: -26.334
bonds (distance) P-C4' energy: -34.587
flat angles C4'-P-C4' energy: -26.745
flat angles P-C4'-P energy: -22.011
tors. eta vs tors. theta energy: -47.495
Dist. restrs. and SS energy: 0.324 (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: 9
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -567.417774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.417774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.515726 (E_RNA)
where:
Base-Base interactions energy: -420.541
where: short stacking energy: -161.337
Base-Backbone interact. energy: -1.579
local terms energy: -146.396168
where:
bonds (distance) C4'-P energy: -29.195
bonds (distance) P-C4' energy: -11.105
flat angles C4'-P-C4' energy: -36.678
flat angles P-C4'-P energy: -25.330
tors. eta vs tors. theta energy: -44.088
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -543.819625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.819625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.167522 (E_RNA)
where:
Base-Base interactions energy: -401.003
where: short stacking energy: -146.648
Base-Backbone interact. energy: -0.781
local terms energy: -143.384073
where:
bonds (distance) C4'-P energy: -23.117
bonds (distance) P-C4' energy: -29.541
flat angles C4'-P-C4' energy: -26.291
flat angles P-C4'-P energy: -25.557
tors. eta vs tors. theta energy: -38.878
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -553.806364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.806364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.976554 (E_RNA)
where:
Base-Base interactions energy: -411.794
where: short stacking energy: -145.447
Base-Backbone interact. energy: 3.111
local terms energy: -145.549702
where:
bonds (distance) C4'-P energy: -28.297
bonds (distance) P-C4' energy: -22.623
flat angles C4'-P-C4' energy: -26.914
flat angles P-C4'-P energy: -24.293
tors. eta vs tors. theta energy: -43.424
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -536.200380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.200380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.980850 (E_RNA)
where:
Base-Base interactions energy: -402.754
where: short stacking energy: -144.591
Base-Backbone interact. energy: -0.898
local terms energy: -133.328899
where:
bonds (distance) C4'-P energy: -23.476
bonds (distance) P-C4' energy: -27.058
flat angles C4'-P-C4' energy: -21.536
flat angles P-C4'-P energy: -18.950
tors. eta vs tors. theta energy: -42.309
Dist. restrs. and SS energy: 0.780 (S_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: 322
Temperature: 0.900000
Total energy: -635.559958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.559958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.845976 (E_RNA)
where:
Base-Base interactions energy: -467.785
where: short stacking energy: -177.386
Base-Backbone interact. energy: -0.001
local terms energy: -168.059979
where:
bonds (distance) C4'-P energy: -27.054
bonds (distance) P-C4' energy: -31.612
flat angles C4'-P-C4' energy: -32.877
flat angles P-C4'-P energy: -26.244
tors. eta vs tors. theta energy: -50.273
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -629.023467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.023467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.283520 (E_RNA)
where:
Base-Base interactions energy: -460.997
where: short stacking energy: -175.675
Base-Backbone interact. energy: -0.000
local terms energy: -168.345728
where:
bonds (distance) C4'-P energy: -30.017
bonds (distance) P-C4' energy: -29.634
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -25.017
tors. eta vs tors. theta energy: -50.891
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -630.447854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.447854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.912786 (E_RNA)
where:
Base-Base interactions energy: -456.988
where: short stacking energy: -173.908
Base-Backbone interact. energy: -0.123
local terms energy: -173.801736
where:
bonds (distance) C4'-P energy: -33.276
bonds (distance) P-C4' energy: -29.932
flat angles C4'-P-C4' energy: -33.071
flat angles P-C4'-P energy: -26.563
tors. eta vs tors. theta energy: -50.961
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -591.553310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.553310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.359613 (E_RNA)
where:
Base-Base interactions energy: -440.434
where: short stacking energy: -162.587
Base-Backbone interact. energy: 1.810
local terms energy: -153.735219
where:
bonds (distance) C4'-P energy: -31.393
bonds (distance) P-C4' energy: -26.454
flat angles C4'-P-C4' energy: -28.515
flat angles P-C4'-P energy: -23.610
tors. eta vs tors. theta energy: -43.763
Dist. restrs. and SS energy: 0.806 (S_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: 322
Temperature: 1.100000
Total energy: -605.475332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.475332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.543100 (E_RNA)
where:
Base-Base interactions energy: -450.706
where: short stacking energy: -165.568
Base-Backbone interact. energy: -0.000
local terms energy: -154.836713
where:
bonds (distance) C4'-P energy: -27.873
bonds (distance) P-C4' energy: -26.613
flat angles C4'-P-C4' energy: -29.475
flat angles P-C4'-P energy: -23.292
tors. eta vs tors. theta energy: -47.584
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -551.320318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.320318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.701797 (E_RNA)
where:
Base-Base interactions energy: -413.232
where: short stacking energy: -150.939
Base-Backbone interact. energy: -1.076
local terms energy: -138.705761
where:
bonds (distance) C4'-P energy: -24.707
bonds (distance) P-C4' energy: -27.582
flat angles C4'-P-C4' energy: -28.111
flat angles P-C4'-P energy: -16.544
tors. eta vs tors. theta energy: -41.762
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -547.806412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.806412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.594834 (E_RNA)
where:
Base-Base interactions energy: -406.833
where: short stacking energy: -151.726
Base-Backbone interact. energy: -1.554
local terms energy: -140.208343
where:
bonds (distance) C4'-P energy: -17.919
bonds (distance) P-C4' energy: -25.571
flat angles C4'-P-C4' energy: -32.971
flat angles P-C4'-P energy: -21.580
tors. eta vs tors. theta energy: -42.166
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -550.353485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.353485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.652286 (E_RNA)
where:
Base-Base interactions energy: -412.542
where: short stacking energy: -155.829
Base-Backbone interact. energy: 10.324
local terms energy: -148.434967
where:
bonds (distance) C4'-P energy: -25.233
bonds (distance) P-C4' energy: -26.328
flat angles C4'-P-C4' energy: -33.387
flat angles P-C4'-P energy: -20.989
tors. eta vs tors. theta energy: -42.499
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -533.770006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.770006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.700437 (E_RNA)
where:
Base-Base interactions energy: -397.043
where: short stacking energy: -141.139
Base-Backbone interact. energy: 1.708
local terms energy: -139.364711
where:
bonds (distance) C4'-P energy: -15.250
bonds (distance) P-C4' energy: -28.908
flat angles C4'-P-C4' energy: -31.273
flat angles P-C4'-P energy: -21.491
tors. eta vs tors. theta energy: -42.442
Dist. restrs. and SS energy: 0.930 (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: 10
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -530.016656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.016656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.673662 (E_RNA)
where:
Base-Base interactions energy: -399.405
where: short stacking energy: -154.981
Base-Backbone interact. energy: 1.355
local terms energy: -132.623362
where:
bonds (distance) C4'-P energy: -27.009
bonds (distance) P-C4' energy: -21.161
flat angles C4'-P-C4' energy: -27.025
flat angles P-C4'-P energy: -17.438
tors. eta vs tors. theta energy: -39.990
Dist. restrs. and SS energy: 0.657 (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: 4
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -644.162179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.162179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.387788 (E_RNA)
where:
Base-Base interactions energy: -473.533
where: short stacking energy: -180.003
Base-Backbone interact. energy: -0.042
local terms energy: -172.064070
where:
bonds (distance) C4'-P energy: -28.047
bonds (distance) P-C4' energy: -29.660
flat angles C4'-P-C4' energy: -35.452
flat angles P-C4'-P energy: -25.731
tors. eta vs tors. theta energy: -53.175
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -623.428257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.428257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.567928 (E_RNA)
where:
Base-Base interactions energy: -461.359
where: short stacking energy: -177.348
Base-Backbone interact. energy: -0.008
local terms energy: -163.031134
where:
bonds (distance) C4'-P energy: -28.790
bonds (distance) P-C4' energy: -22.202
flat angles C4'-P-C4' energy: -32.232
flat angles P-C4'-P energy: -26.980
tors. eta vs tors. theta energy: -52.827
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -629.907222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.907222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.292968 (E_RNA)
where:
Base-Base interactions energy: -455.046
where: short stacking energy: -176.166
Base-Backbone interact. energy: -0.001
local terms energy: -175.246093
where:
bonds (distance) C4'-P energy: -29.672
bonds (distance) P-C4' energy: -32.334
flat angles C4'-P-C4' energy: -31.565
flat angles P-C4'-P energy: -29.168
tors. eta vs tors. theta energy: -52.508
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -621.708560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.708560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.781912 (E_RNA)
where:
Base-Base interactions energy: -462.598
where: short stacking energy: -177.641
Base-Backbone interact. energy: -0.092
local terms energy: -159.092340
where:
bonds (distance) C4'-P energy: -29.912
bonds (distance) P-C4' energy: -22.876
flat angles C4'-P-C4' energy: -29.062
flat angles P-C4'-P energy: -24.910
tors. eta vs tors. theta energy: -52.332
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -588.019362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.019362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.446859 (E_RNA)
where:
Base-Base interactions energy: -441.942
where: short stacking energy: -164.728
Base-Backbone interact. energy: 4.588
local terms energy: -151.092264
where:
bonds (distance) C4'-P energy: -17.382
bonds (distance) P-C4' energy: -30.914
flat angles C4'-P-C4' energy: -32.749
flat angles P-C4'-P energy: -27.359
tors. eta vs tors. theta energy: -42.689
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -567.740449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.740449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.144140 (E_RNA)
where:
Base-Base interactions energy: -426.962
where: short stacking energy: -158.856
Base-Backbone interact. energy: 0.943
local terms energy: -142.182181
where:
bonds (distance) C4'-P energy: -19.049
bonds (distance) P-C4' energy: -20.085
flat angles C4'-P-C4' energy: -34.727
flat angles P-C4'-P energy: -24.070
tors. eta vs tors. theta energy: -44.251
Dist. restrs. and SS energy: 0.404 (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: 6
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -564.403735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.403735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.791450 (E_RNA)
where:
Base-Base interactions energy: -418.270
where: short stacking energy: -149.399
Base-Backbone interact. energy: -0.367
local terms energy: -147.154911
where:
bonds (distance) C4'-P energy: -30.932
bonds (distance) P-C4' energy: -25.087
flat angles C4'-P-C4' energy: -26.526
flat angles P-C4'-P energy: -21.081
tors. eta vs tors. theta energy: -43.529
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -559.877580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.877580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.227016 (E_RNA)
where:
Base-Base interactions energy: -430.009
where: short stacking energy: -162.160
Base-Backbone interact. energy: 0.182
local terms energy: -130.400336
where:
bonds (distance) C4'-P energy: -23.326
bonds (distance) P-C4' energy: -22.030
flat angles C4'-P-C4' energy: -23.712
flat angles P-C4'-P energy: -19.582
tors. eta vs tors. theta energy: -41.751
Dist. restrs. and SS energy: 0.349 (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: 1
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -542.757615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.757615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.165088 (E_RNA)
where:
Base-Base interactions energy: -411.114
where: short stacking energy: -154.179
Base-Backbone interact. energy: 4.047
local terms energy: -136.097803
where:
bonds (distance) C4'-P energy: -18.764
bonds (distance) P-C4' energy: -18.249
flat angles C4'-P-C4' energy: -33.090
flat angles P-C4'-P energy: -23.007
tors. eta vs tors. theta energy: -42.987
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -524.444223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.444223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.346439 (E_RNA)
where:
Base-Base interactions energy: -399.461
where: short stacking energy: -142.422
Base-Backbone interact. energy: -0.657
local terms energy: -126.776133
where:
bonds (distance) C4'-P energy: -19.243
bonds (distance) P-C4' energy: -20.822
flat angles C4'-P-C4' energy: -30.461
flat angles P-C4'-P energy: -18.819
tors. eta vs tors. theta energy: -37.432
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -642.559577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.559577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.733742 (E_RNA)
where:
Base-Base interactions energy: -470.002
where: short stacking energy: -180.466
Base-Backbone interact. energy: -0.001
local terms energy: -173.176131
where:
bonds (distance) C4'-P energy: -26.311
bonds (distance) P-C4' energy: -31.952
flat angles C4'-P-C4' energy: -36.349
flat angles P-C4'-P energy: -24.054
tors. eta vs tors. theta energy: -54.511
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -634.016527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.016527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.069128 (E_RNA)
where:
Base-Base interactions energy: -466.485
where: short stacking energy: -176.153
Base-Backbone interact. energy: -0.000
local terms energy: -168.189369
where:
bonds (distance) C4'-P energy: -24.478
bonds (distance) P-C4' energy: -33.652
flat angles C4'-P-C4' energy: -31.616
flat angles P-C4'-P energy: -25.505
tors. eta vs tors. theta energy: -52.938
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -633.400896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.400896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.690903 (E_RNA)
where:
Base-Base interactions energy: -458.798
where: short stacking energy: -173.983
Base-Backbone interact. energy: -0.043
local terms energy: -174.850424
where:
bonds (distance) C4'-P energy: -28.518
bonds (distance) P-C4' energy: -30.642
flat angles C4'-P-C4' energy: -34.727
flat angles P-C4'-P energy: -27.313
tors. eta vs tors. theta energy: -53.650
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -624.329018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.329018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.524076 (E_RNA)
where:
Base-Base interactions energy: -463.586
where: short stacking energy: -177.607
Base-Backbone interact. energy: -0.134
local terms energy: -160.804409
where:
bonds (distance) C4'-P energy: -29.580
bonds (distance) P-C4' energy: -25.897
flat angles C4'-P-C4' energy: -31.937
flat angles P-C4'-P energy: -22.536
tors. eta vs tors. theta energy: -50.854
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -571.415321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.415321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.726286 (E_RNA)
where:
Base-Base interactions energy: -423.565
where: short stacking energy: -156.875
Base-Backbone interact. energy: 0.357
local terms energy: -148.518055
where:
bonds (distance) C4'-P energy: -21.341
bonds (distance) P-C4' energy: -30.116
flat angles C4'-P-C4' energy: -27.908
flat angles P-C4'-P energy: -25.034
tors. eta vs tors. theta energy: -44.120
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -566.430740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.430740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.904452 (E_RNA)
where:
Base-Base interactions energy: -426.930
where: short stacking energy: -157.526
Base-Backbone interact. energy: -0.562
local terms energy: -139.411936
where:
bonds (distance) C4'-P energy: -24.736
bonds (distance) P-C4' energy: -24.620
flat angles C4'-P-C4' energy: -30.202
flat angles P-C4'-P energy: -22.260
tors. eta vs tors. theta energy: -37.594
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -542.198373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.198373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.176999 (E_RNA)
where:
Base-Base interactions energy: -409.661
where: short stacking energy: -146.058
Base-Backbone interact. energy: 2.152
local terms energy: -135.667803
where:
bonds (distance) C4'-P energy: -22.904
bonds (distance) P-C4' energy: -23.742
flat angles C4'-P-C4' energy: -29.035
flat angles P-C4'-P energy: -18.609
tors. eta vs tors. theta energy: -41.377
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -543.395537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.395537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.951799 (E_RNA)
where:
Base-Base interactions energy: -398.556
where: short stacking energy: -148.315
Base-Backbone interact. energy: 0.357
local terms energy: -150.752338
where:
bonds (distance) C4'-P energy: -22.289
bonds (distance) P-C4' energy: -31.707
flat angles C4'-P-C4' energy: -33.607
flat angles P-C4'-P energy: -21.733
tors. eta vs tors. theta energy: -41.417
Dist. restrs. and SS energy: 5.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -561.855936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.855936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.401479 (E_RNA)
where:
Base-Base interactions energy: -409.721
where: short stacking energy: -148.380
Base-Backbone interact. energy: -0.448
local terms energy: -153.869369
where:
bonds (distance) C4'-P energy: -24.743
bonds (distance) P-C4' energy: -28.839
flat angles C4'-P-C4' energy: -35.986
flat angles P-C4'-P energy: -21.680
tors. eta vs tors. theta energy: -42.622
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -529.409813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.409813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.608737 (E_RNA)
where:
Base-Base interactions energy: -396.343
where: short stacking energy: -141.430
Base-Backbone interact. energy: 0.697
local terms energy: -133.963099
where:
bonds (distance) C4'-P energy: -13.945
bonds (distance) P-C4' energy: -29.086
flat angles C4'-P-C4' energy: -25.406
flat angles P-C4'-P energy: -23.572
tors. eta vs tors. theta energy: -41.954
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -638.270988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.270988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.327198 (E_RNA)
where:
Base-Base interactions energy: -468.631
where: short stacking energy: -176.544
Base-Backbone interact. energy: -0.000
local terms energy: -169.696101
where:
bonds (distance) C4'-P energy: -29.780
bonds (distance) P-C4' energy: -29.770
flat angles C4'-P-C4' energy: -34.734
flat angles P-C4'-P energy: -23.053
tors. eta vs tors. theta energy: -52.359
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -630.752380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.752380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.884086 (E_RNA)
where:
Base-Base interactions energy: -464.221
where: short stacking energy: -180.625
Base-Backbone interact. energy: -0.005
local terms energy: -166.658335
where:
bonds (distance) C4'-P energy: -26.827
bonds (distance) P-C4' energy: -29.987
flat angles C4'-P-C4' energy: -31.576
flat angles P-C4'-P energy: -27.609
tors. eta vs tors. theta energy: -50.659
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -626.282249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.282249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.628439 (E_RNA)
where:
Base-Base interactions energy: -457.975
where: short stacking energy: -172.455
Base-Backbone interact. energy: -0.008
local terms energy: -168.645835
where:
bonds (distance) C4'-P energy: -26.646
bonds (distance) P-C4' energy: -22.966
flat angles C4'-P-C4' energy: -39.251
flat angles P-C4'-P energy: -25.440
tors. eta vs tors. theta energy: -54.343
Dist. restrs. and SS energy: 0.346 (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: 3
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -566.967411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.967411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.365700 (E_RNA)
where:
Base-Base interactions energy: -432.432
where: short stacking energy: -158.074
Base-Backbone interact. energy: -0.792
local terms energy: -134.709438
where:
bonds (distance) C4'-P energy: -18.597
bonds (distance) P-C4' energy: -25.395
flat angles C4'-P-C4' energy: -30.176
flat angles P-C4'-P energy: -17.433
tors. eta vs tors. theta energy: -43.108
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -611.810467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.810467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.252854 (E_RNA)
where:
Base-Base interactions energy: -442.616
where: short stacking energy: -166.275
Base-Backbone interact. energy: -0.004
local terms energy: -169.632682
where:
bonds (distance) C4'-P energy: -26.970
bonds (distance) P-C4' energy: -29.021
flat angles C4'-P-C4' energy: -34.179
flat angles P-C4'-P energy: -27.374
tors. eta vs tors. theta energy: -52.089
Dist. restrs. and SS energy: 0.442 (S_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: 325
Temperature: 1.150000
Total energy: -577.330748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.330748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.248237 (E_RNA)
where:
Base-Base interactions energy: -434.610
where: short stacking energy: -159.154
Base-Backbone interact. energy: 0.578
local terms energy: -144.216385
where:
bonds (distance) C4'-P energy: -21.876
bonds (distance) P-C4' energy: -28.801
flat angles C4'-P-C4' energy: -27.982
flat angles P-C4'-P energy: -24.654
tors. eta vs tors. theta energy: -40.903
Dist. restrs. and SS energy: 0.917 (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: 325
Temperature: 1.200000
Total energy: -563.645443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.645443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.988224 (E_RNA)
where:
Base-Base interactions energy: -431.013
where: short stacking energy: -160.759
Base-Backbone interact. energy: -1.004
local terms energy: -131.970685
where:
bonds (distance) C4'-P energy: -18.553
bonds (distance) P-C4' energy: -22.573
flat angles C4'-P-C4' energy: -25.545
flat angles P-C4'-P energy: -23.365
tors. eta vs tors. theta energy: -41.935
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -539.977099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.977099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.771842 (E_RNA)
where:
Base-Base interactions energy: -416.203
where: short stacking energy: -160.422
Base-Backbone interact. energy: 1.916
local terms energy: -126.485080
where:
bonds (distance) C4'-P energy: -19.165
bonds (distance) P-C4' energy: -20.179
flat angles C4'-P-C4' energy: -27.926
flat angles P-C4'-P energy: -16.331
tors. eta vs tors. theta energy: -42.884
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -531.690946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.690946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.061384 (E_RNA)
where:
Base-Base interactions energy: -389.743
where: short stacking energy: -138.956
Base-Backbone interact. energy: -0.310
local terms energy: -142.008561
where:
bonds (distance) C4'-P energy: -28.792
bonds (distance) P-C4' energy: -18.308
flat angles C4'-P-C4' energy: -32.857
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -40.276
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -538.237976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.237976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.171484 (E_RNA)
where:
Base-Base interactions energy: -410.963
where: short stacking energy: -158.114
Base-Backbone interact. energy: 9.470
local terms energy: -138.678633
where:
bonds (distance) C4'-P energy: -22.593
bonds (distance) P-C4' energy: -28.319
flat angles C4'-P-C4' energy: -23.255
flat angles P-C4'-P energy: -23.030
tors. eta vs tors. theta energy: -41.482
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -638.926552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.926552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.141240 (E_RNA)
where:
Base-Base interactions energy: -461.765
where: short stacking energy: -177.708
Base-Backbone interact. energy: -0.000
local terms energy: -177.375555
where:
bonds (distance) C4'-P energy: -29.007
bonds (distance) P-C4' energy: -32.174
flat angles C4'-P-C4' energy: -36.240
flat angles P-C4'-P energy: -28.606
tors. eta vs tors. theta energy: -51.348
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -641.614264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.614264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.695162 (E_RNA)
where:
Base-Base interactions energy: -468.583
where: short stacking energy: -176.878
Base-Backbone interact. energy: -0.000
local terms energy: -173.112011
where:
bonds (distance) C4'-P energy: -28.003
bonds (distance) P-C4' energy: -30.809
flat angles C4'-P-C4' energy: -35.525
flat angles P-C4'-P energy: -26.218
tors. eta vs tors. theta energy: -52.557
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -628.645356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.645356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.991705 (E_RNA)
where:
Base-Base interactions energy: -463.085
where: short stacking energy: -173.742
Base-Backbone interact. energy: -0.002
local terms energy: -165.905107
where:
bonds (distance) C4'-P energy: -30.991
bonds (distance) P-C4' energy: -28.530
flat angles C4'-P-C4' energy: -33.354
flat angles P-C4'-P energy: -19.537
tors. eta vs tors. theta energy: -53.493
Dist. restrs. and SS energy: 0.346 (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: 3
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -580.759810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.759810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.269674 (E_RNA)
where:
Base-Base interactions energy: -444.595
where: short stacking energy: -165.525
Base-Backbone interact. energy: 0.361
local terms energy: -139.392051
where:
bonds (distance) C4'-P energy: -25.964
bonds (distance) P-C4' energy: -25.024
flat angles C4'-P-C4' energy: -24.330
flat angles P-C4'-P energy: -21.347
tors. eta vs tors. theta energy: -42.727
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -585.499282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.499282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.250714 (E_RNA)
where:
Base-Base interactions energy: -436.943
where: short stacking energy: -162.540
Base-Backbone interact. energy: 0.230
local terms energy: -149.538174
where:
bonds (distance) C4'-P energy: -24.451
bonds (distance) P-C4' energy: -29.725
flat angles C4'-P-C4' energy: -32.528
flat angles P-C4'-P energy: -22.419
tors. eta vs tors. theta energy: -40.416
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -603.186610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.186610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.696469 (E_RNA)
where:
Base-Base interactions energy: -449.063
where: short stacking energy: -173.745
Base-Backbone interact. energy: -0.528
local terms energy: -154.104940
where:
bonds (distance) C4'-P energy: -26.204
bonds (distance) P-C4' energy: -24.277
flat angles C4'-P-C4' energy: -34.094
flat angles P-C4'-P energy: -16.878
tors. eta vs tors. theta energy: -52.651
Dist. restrs. and SS energy: 0.510 (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: 10
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -572.331409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.331409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.822655 (E_RNA)
where:
Base-Base interactions energy: -431.903
where: short stacking energy: -159.861
Base-Backbone interact. energy: -0.572
local terms energy: -140.346916
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -25.473
flat angles C4'-P-C4' energy: -32.429
flat angles P-C4'-P energy: -23.653
tors. eta vs tors. theta energy: -42.904
Dist. restrs. and SS energy: 0.491 (S_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: 326
Temperature: 1.250000
Total energy: -545.940434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.940434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.947013 (E_RNA)
where:
Base-Base interactions energy: -413.010
where: short stacking energy: -153.048
Base-Backbone interact. energy: -0.945
local terms energy: -132.992218
where:
bonds (distance) C4'-P energy: -22.208
bonds (distance) P-C4' energy: -23.812
flat angles C4'-P-C4' energy: -33.561
flat angles P-C4'-P energy: -14.687
tors. eta vs tors. theta energy: -38.725
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -538.541466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.541466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.474866 (E_RNA)
where:
Base-Base interactions energy: -400.371
where: short stacking energy: -139.670
Base-Backbone interact. energy: -1.517
local terms energy: -137.586921
where:
bonds (distance) C4'-P energy: -26.088
bonds (distance) P-C4' energy: -22.208
flat angles C4'-P-C4' energy: -24.924
flat angles P-C4'-P energy: -23.286
tors. eta vs tors. theta energy: -41.080
Dist. restrs. and SS energy: 0.933 (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: 1
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -528.151358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.151358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.210276 (E_RNA)
where:
Base-Base interactions energy: -390.413
where: short stacking energy: -144.811
Base-Backbone interact. energy: 4.442
local terms energy: -143.239342
where:
bonds (distance) C4'-P energy: -26.270
bonds (distance) P-C4' energy: -25.901
flat angles C4'-P-C4' energy: -29.877
flat angles P-C4'-P energy: -17.308
tors. eta vs tors. theta energy: -43.883
Dist. restrs. and SS energy: 1.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -638.785750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.785750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.946834 (E_RNA)
where:
Base-Base interactions energy: -467.840
where: short stacking energy: -176.393
Base-Backbone interact. energy: -0.000
local terms energy: -171.106977
where:
bonds (distance) C4'-P energy: -31.082
bonds (distance) P-C4' energy: -27.937
flat angles C4'-P-C4' energy: -32.571
flat angles P-C4'-P energy: -25.568
tors. eta vs tors. theta energy: -53.949
Dist. restrs. and SS energy: 0.161 (S_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: 327
Temperature: 0.950000
Total energy: -621.004784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.004784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.158809 (E_RNA)
where:
Base-Base interactions energy: -464.274
where: short stacking energy: -174.477
Base-Backbone interact. energy: -0.357
local terms energy: -157.009979
where:
bonds (distance) C4'-P energy: -26.998
bonds (distance) P-C4' energy: -28.714
flat angles C4'-P-C4' energy: -27.504
flat angles P-C4'-P energy: -24.281
tors. eta vs tors. theta energy: -49.513
Dist. restrs. and SS energy: 0.154 (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: 4
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -620.170134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.170134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.457834 (E_RNA)
where:
Base-Base interactions energy: -457.608
where: short stacking energy: -177.609
Base-Backbone interact. energy: -0.001
local terms energy: -163.250177
where:
bonds (distance) C4'-P energy: -25.877
bonds (distance) P-C4' energy: -31.576
flat angles C4'-P-C4' energy: -31.461
flat angles P-C4'-P energy: -24.172
tors. eta vs tors. theta energy: -50.164
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -584.004017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.004017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.513940 (E_RNA)
where:
Base-Base interactions energy: -439.635
where: short stacking energy: -159.855
Base-Backbone interact. energy: 1.054
local terms energy: -147.025429
where:
bonds (distance) C4'-P energy: -22.213
bonds (distance) P-C4' energy: -26.277
flat angles C4'-P-C4' energy: -32.489
flat angles P-C4'-P energy: -23.138
tors. eta vs tors. theta energy: -42.908
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -567.951098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.951098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.282457 (E_RNA)
where:
Base-Base interactions energy: -430.057
where: short stacking energy: -155.633
Base-Backbone interact. energy: 0.134
local terms energy: -138.359332
where:
bonds (distance) C4'-P energy: -18.577
bonds (distance) P-C4' energy: -27.086
flat angles C4'-P-C4' energy: -29.427
flat angles P-C4'-P energy: -21.536
tors. eta vs tors. theta energy: -41.733
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -616.419566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.419566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.697177 (E_RNA)
where:
Base-Base interactions energy: -453.620
where: short stacking energy: -174.920
Base-Backbone interact. energy: -0.213
local terms energy: -162.864041
where:
bonds (distance) C4'-P energy: -31.254
bonds (distance) P-C4' energy: -27.647
flat angles C4'-P-C4' energy: -29.947
flat angles P-C4'-P energy: -23.624
tors. eta vs tors. theta energy: -50.392
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -559.864120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.864120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.350426 (E_RNA)
where:
Base-Base interactions energy: -417.573
where: short stacking energy: -152.295
Base-Backbone interact. energy: 2.543
local terms energy: -146.319673
where:
bonds (distance) C4'-P energy: -21.599
bonds (distance) P-C4' energy: -25.891
flat angles C4'-P-C4' energy: -32.889
flat angles P-C4'-P energy: -24.431
tors. eta vs tors. theta energy: -41.508
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -560.007320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.007320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.464519 (E_RNA)
where:
Base-Base interactions energy: -417.268
where: short stacking energy: -153.735
Base-Backbone interact. energy: -1.027
local terms energy: -142.170124
where:
bonds (distance) C4'-P energy: -22.771
bonds (distance) P-C4' energy: -28.048
flat angles C4'-P-C4' energy: -32.121
flat angles P-C4'-P energy: -19.765
tors. eta vs tors. theta energy: -39.464
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -527.141483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.141483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.018073 (E_RNA)
where:
Base-Base interactions energy: -403.322
where: short stacking energy: -151.184
Base-Backbone interact. energy: 1.669
local terms energy: -127.365796
where:
bonds (distance) C4'-P energy: -15.989
bonds (distance) P-C4' energy: -16.063
flat angles C4'-P-C4' energy: -29.757
flat angles P-C4'-P energy: -23.440
tors. eta vs tors. theta energy: -42.117
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -533.849523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.849523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.073022 (E_RNA)
where:
Base-Base interactions energy: -385.515
where: short stacking energy: -143.970
Base-Backbone interact. energy: 1.567
local terms energy: -151.125499
where:
bonds (distance) C4'-P energy: -26.088
bonds (distance) P-C4' energy: -30.830
flat angles C4'-P-C4' energy: -30.144
flat angles P-C4'-P energy: -21.491
tors. eta vs tors. theta energy: -42.573
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -646.057505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.057505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.178751 (E_RNA)
where:
Base-Base interactions energy: -472.427
where: short stacking energy: -179.228
Base-Backbone interact. energy: -0.001
local terms energy: -173.750356
where:
bonds (distance) C4'-P energy: -29.709
bonds (distance) P-C4' energy: -31.731
flat angles C4'-P-C4' energy: -33.079
flat angles P-C4'-P energy: -26.714
tors. eta vs tors. theta energy: -52.517
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -622.023402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.023402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.383435 (E_RNA)
where:
Base-Base interactions energy: -453.864
where: short stacking energy: -173.104
Base-Backbone interact. energy: -0.003
local terms energy: -168.515458
where:
bonds (distance) C4'-P energy: -23.672
bonds (distance) P-C4' energy: -32.701
flat angles C4'-P-C4' energy: -30.588
flat angles P-C4'-P energy: -29.125
tors. eta vs tors. theta energy: -52.429
Dist. restrs. and SS energy: 0.360 (S_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: 328
Temperature: 1.000000
Total energy: -620.277385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.277385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.488820 (E_RNA)
where:
Base-Base interactions energy: -466.676
where: short stacking energy: -179.656
Base-Backbone interact. energy: -0.002
local terms energy: -153.810668
where:
bonds (distance) C4'-P energy: -21.210
bonds (distance) P-C4' energy: -24.318
flat angles C4'-P-C4' energy: -34.868
flat angles P-C4'-P energy: -21.921
tors. eta vs tors. theta energy: -51.493
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -579.919428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.919428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.138662 (E_RNA)
where:
Base-Base interactions energy: -439.455
where: short stacking energy: -160.844
Base-Backbone interact. energy: -0.101
local terms energy: -141.974292
where:
bonds (distance) C4'-P energy: -19.204
bonds (distance) P-C4' energy: -26.341
flat angles C4'-P-C4' energy: -26.906
flat angles P-C4'-P energy: -25.137
tors. eta vs tors. theta energy: -44.386
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -615.996971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.996971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.959387 (E_RNA)
where:
Base-Base interactions energy: -446.938
where: short stacking energy: -175.968
Base-Backbone interact. energy: -0.008
local terms energy: -170.013447
where:
bonds (distance) C4'-P energy: -25.847
bonds (distance) P-C4' energy: -29.343
flat angles C4'-P-C4' energy: -34.642
flat angles P-C4'-P energy: -29.386
tors. eta vs tors. theta energy: -50.794
Dist. restrs. and SS energy: 0.962 (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: 7
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -573.082510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.082510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.342430 (E_RNA)
where:
Base-Base interactions energy: -426.078
where: short stacking energy: -160.295
Base-Backbone interact. energy: -0.923
local terms energy: -146.341481
where:
bonds (distance) C4'-P energy: -28.149
bonds (distance) P-C4' energy: -26.192
flat angles C4'-P-C4' energy: -31.283
flat angles P-C4'-P energy: -18.002
tors. eta vs tors. theta energy: -42.716
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -561.215427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.215427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.809268 (E_RNA)
where:
Base-Base interactions energy: -425.705
where: short stacking energy: -157.559
Base-Backbone interact. energy: -0.743
local terms energy: -135.360978
where:
bonds (distance) C4'-P energy: -26.758
bonds (distance) P-C4' energy: -23.298
flat angles C4'-P-C4' energy: -29.160
flat angles P-C4'-P energy: -14.981
tors. eta vs tors. theta energy: -41.163
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -565.697610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.697610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.978265 (E_RNA)
where:
Base-Base interactions energy: -422.698
where: short stacking energy: -155.728
Base-Backbone interact. energy: 1.916
local terms energy: -145.196521
where:
bonds (distance) C4'-P energy: -28.927
bonds (distance) P-C4' energy: -24.497
flat angles C4'-P-C4' energy: -29.651
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -41.085
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -547.876815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.876815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.470016 (E_RNA)
where:
Base-Base interactions energy: -412.190
where: short stacking energy: -154.879
Base-Backbone interact. energy: -1.428
local terms energy: -134.851836
where:
bonds (distance) C4'-P energy: -18.238
bonds (distance) P-C4' energy: -21.362
flat angles C4'-P-C4' energy: -32.836
flat angles P-C4'-P energy: -19.856
tors. eta vs tors. theta energy: -42.560
Dist. restrs. and SS energy: 0.593 (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: 328
Temperature: 1.350000
Total energy: -512.676043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.676043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.352838 (E_RNA)
where:
Base-Base interactions energy: -381.586
where: short stacking energy: -136.280
Base-Backbone interact. energy: 0.300
local terms energy: -136.066187
where:
bonds (distance) C4'-P energy: -21.800
bonds (distance) P-C4' energy: -28.930
flat angles C4'-P-C4' energy: -25.426
flat angles P-C4'-P energy: -21.021
tors. eta vs tors. theta energy: -38.889
Dist. restrs. and SS energy: 4.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -647.631182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.631182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.774838 (E_RNA)
where:
Base-Base interactions energy: -466.213
where: short stacking energy: -176.686
Base-Backbone interact. energy: -0.367
local terms energy: -181.367021
where:
bonds (distance) C4'-P energy: -27.059
bonds (distance) P-C4' energy: -35.315
flat angles C4'-P-C4' energy: -37.359
flat angles P-C4'-P energy: -29.163
tors. eta vs tors. theta energy: -52.471
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -639.217935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.217935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.559889 (E_RNA)
where:
Base-Base interactions energy: -462.056
where: short stacking energy: -172.669
Base-Backbone interact. energy: -0.001
local terms energy: -177.502804
where:
bonds (distance) C4'-P energy: -31.976
bonds (distance) P-C4' energy: -30.703
flat angles C4'-P-C4' energy: -35.222
flat angles P-C4'-P energy: -27.062
tors. eta vs tors. theta energy: -52.539
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -623.520701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.520701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.776554 (E_RNA)
where:
Base-Base interactions energy: -460.263
where: short stacking energy: -172.437
Base-Backbone interact. energy: -0.002
local terms energy: -163.511562
where:
bonds (distance) C4'-P energy: -22.523
bonds (distance) P-C4' energy: -28.390
flat angles C4'-P-C4' energy: -33.784
flat angles P-C4'-P energy: -26.257
tors. eta vs tors. theta energy: -52.557
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -617.886323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.886323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.113693 (E_RNA)
where:
Base-Base interactions energy: -456.419
where: short stacking energy: -174.958
Base-Backbone interact. energy: -0.001
local terms energy: -161.694459
where:
bonds (distance) C4'-P energy: -29.839
bonds (distance) P-C4' energy: -21.836
flat angles C4'-P-C4' energy: -35.057
flat angles P-C4'-P energy: -23.487
tors. eta vs tors. theta energy: -51.475
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -578.211856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.211856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.483772 (E_RNA)
where:
Base-Base interactions energy: -436.704
where: short stacking energy: -160.088
Base-Backbone interact. energy: -0.560
local terms energy: -141.531338
where:
bonds (distance) C4'-P energy: -22.175
bonds (distance) P-C4' energy: -21.979
flat angles C4'-P-C4' energy: -28.761
flat angles P-C4'-P energy: -24.259
tors. eta vs tors. theta energy: -44.357
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -561.583450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.583450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.966760 (E_RNA)
where:
Base-Base interactions energy: -411.004
where: short stacking energy: -152.307
Base-Backbone interact. energy: -0.805
local terms energy: -150.157429
where:
bonds (distance) C4'-P energy: -29.038
bonds (distance) P-C4' energy: -29.076
flat angles C4'-P-C4' energy: -29.726
flat angles P-C4'-P energy: -19.862
tors. eta vs tors. theta energy: -42.456
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -567.418204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.418204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.875788 (E_RNA)
where:
Base-Base interactions energy: -424.000
where: short stacking energy: -158.100
Base-Backbone interact. energy: 0.014
local terms energy: -143.890135
where:
bonds (distance) C4'-P energy: -23.394
bonds (distance) P-C4' energy: -25.090
flat angles C4'-P-C4' energy: -31.683
flat angles P-C4'-P energy: -24.061
tors. eta vs tors. theta energy: -39.662
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -551.657192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.657192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.986910 (E_RNA)
where:
Base-Base interactions energy: -417.351
where: short stacking energy: -153.440
Base-Backbone interact. energy: 1.420
local terms energy: -137.055772
where:
bonds (distance) C4'-P energy: -20.582
bonds (distance) P-C4' energy: -21.736
flat angles C4'-P-C4' energy: -30.300
flat angles P-C4'-P energy: -17.240
tors. eta vs tors. theta energy: -47.198
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -541.402671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.402671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.888946 (E_RNA)
where:
Base-Base interactions energy: -407.787
where: short stacking energy: -146.780
Base-Backbone interact. energy: -0.841
local terms energy: -134.260699
where:
bonds (distance) C4'-P energy: -15.625
bonds (distance) P-C4' energy: -15.449
flat angles C4'-P-C4' energy: -35.438
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -45.503
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -518.358331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.358331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.856536 (E_RNA)
where:
Base-Base interactions energy: -394.734
where: short stacking energy: -153.230
Base-Backbone interact. energy: -0.307
local terms energy: -123.815769
where:
bonds (distance) C4'-P energy: -16.528
bonds (distance) P-C4' energy: -22.603
flat angles C4'-P-C4' energy: -26.382
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -36.453
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -632.837914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.837914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.154311 (E_RNA)
where:
Base-Base interactions energy: -459.835
where: short stacking energy: -175.696
Base-Backbone interact. energy: -0.006
local terms energy: -173.313991
where:
bonds (distance) C4'-P energy: -25.544
bonds (distance) P-C4' energy: -36.224
flat angles C4'-P-C4' energy: -33.958
flat angles P-C4'-P energy: -25.765
tors. eta vs tors. theta energy: -51.824
Dist. restrs. and SS energy: 0.316 (S_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: 330
Temperature: 0.950000
Total energy: -638.624369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.624369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.863376 (E_RNA)
where:
Base-Base interactions energy: -469.315
where: short stacking energy: -176.088
Base-Backbone interact. energy: -0.001
local terms energy: -169.547455
where:
bonds (distance) C4'-P energy: -30.774
bonds (distance) P-C4' energy: -28.315
flat angles C4'-P-C4' energy: -35.315
flat angles P-C4'-P energy: -23.252
tors. eta vs tors. theta energy: -51.891
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -619.055072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.055072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.312985 (E_RNA)
where:
Base-Base interactions energy: -457.688
where: short stacking energy: -169.993
Base-Backbone interact. energy: -0.006
local terms energy: -161.618684
where:
bonds (distance) C4'-P energy: -28.421
bonds (distance) P-C4' energy: -28.067
flat angles C4'-P-C4' energy: -30.050
flat angles P-C4'-P energy: -22.546
tors. eta vs tors. theta energy: -52.534
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -617.873166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.873166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.021293 (E_RNA)
where:
Base-Base interactions energy: -449.501
where: short stacking energy: -174.698
Base-Backbone interact. energy: -0.282
local terms energy: -168.843525
where:
bonds (distance) C4'-P energy: -27.818
bonds (distance) P-C4' energy: -28.029
flat angles C4'-P-C4' energy: -32.580
flat angles P-C4'-P energy: -27.438
tors. eta vs tors. theta energy: -52.979
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -589.423441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.423441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.059736 (E_RNA)
where:
Base-Base interactions energy: -439.430
where: short stacking energy: -164.486
Base-Backbone interact. energy: 0.023
local terms energy: -150.652560
where:
bonds (distance) C4'-P energy: -19.574
bonds (distance) P-C4' energy: -28.054
flat angles C4'-P-C4' energy: -34.880
flat angles P-C4'-P energy: -26.736
tors. eta vs tors. theta energy: -41.409
Dist. restrs. and SS energy: 0.636 (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: 3
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -552.780609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.780609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.294759 (E_RNA)
where:
Base-Base interactions energy: -405.328
where: short stacking energy: -148.564
Base-Backbone interact. energy: -1.957
local terms energy: -149.284655
where:
bonds (distance) C4'-P energy: -24.742
bonds (distance) P-C4' energy: -26.951
flat angles C4'-P-C4' energy: -33.124
flat angles P-C4'-P energy: -24.941
tors. eta vs tors. theta energy: -39.526
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.275 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -562.041300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.041300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.908393 (E_RNA)
where:
Base-Base interactions energy: -420.465
where: short stacking energy: -157.804
Base-Backbone interact. energy: -0.469
local terms energy: -142.974996
where:
bonds (distance) C4'-P energy: -20.275
bonds (distance) P-C4' energy: -28.874
flat angles C4'-P-C4' energy: -33.127
flat angles P-C4'-P energy: -18.869
tors. eta vs tors. theta energy: -41.829
Dist. restrs. and SS energy: 1.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -548.754936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.754936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.136510 (E_RNA)
where:
Base-Base interactions energy: -411.044
where: short stacking energy: -149.708
Base-Backbone interact. energy: -0.620
local terms energy: -138.473004
where:
bonds (distance) C4'-P energy: -26.303
bonds (distance) P-C4' energy: -25.835
flat angles C4'-P-C4' energy: -28.548
flat angles P-C4'-P energy: -18.345
tors. eta vs tors. theta energy: -39.442
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -532.060494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.060494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.301621 (E_RNA)
where:
Base-Base interactions energy: -400.867
where: short stacking energy: -148.396
Base-Backbone interact. energy: -0.780
local terms energy: -130.654700
where:
bonds (distance) C4'-P energy: -19.175
bonds (distance) P-C4' energy: -21.737
flat angles C4'-P-C4' energy: -29.920
flat angles P-C4'-P energy: -19.604
tors. eta vs tors. theta energy: -40.218
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -520.841981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.841981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.642652 (E_RNA)
where:
Base-Base interactions energy: -386.082
where: short stacking energy: -136.178
Base-Backbone interact. energy: 0.450
local terms energy: -136.010617
where:
bonds (distance) C4'-P energy: -24.497
bonds (distance) P-C4' energy: -23.861
flat angles C4'-P-C4' energy: -28.043
flat angles P-C4'-P energy: -18.164
tors. eta vs tors. theta energy: -41.447
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -637.422959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.422959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.546786 (E_RNA)
where:
Base-Base interactions energy: -462.778
where: short stacking energy: -170.959
Base-Backbone interact. energy: -0.001
local terms energy: -174.767861
where:
bonds (distance) C4'-P energy: -33.047
bonds (distance) P-C4' energy: -26.829
flat angles C4'-P-C4' energy: -33.389
flat angles P-C4'-P energy: -30.028
tors. eta vs tors. theta energy: -51.475
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -633.890403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.890403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.274683 (E_RNA)
where:
Base-Base interactions energy: -469.496
where: short stacking energy: -181.622
Base-Backbone interact. energy: -0.001
local terms energy: -164.778369
where:
bonds (distance) C4'-P energy: -27.868
bonds (distance) P-C4' energy: -27.584
flat angles C4'-P-C4' energy: -32.147
flat angles P-C4'-P energy: -25.655
tors. eta vs tors. theta energy: -51.524
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -623.858133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.858133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.101224 (E_RNA)
where:
Base-Base interactions energy: -460.661
where: short stacking energy: -173.974
Base-Backbone interact. energy: -0.001
local terms energy: -163.439176
where:
bonds (distance) C4'-P energy: -17.865
bonds (distance) P-C4' energy: -31.460
flat angles C4'-P-C4' energy: -35.626
flat angles P-C4'-P energy: -27.209
tors. eta vs tors. theta energy: -51.280
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -622.961022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.961022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.401433 (E_RNA)
where:
Base-Base interactions energy: -460.479
where: short stacking energy: -173.993
Base-Backbone interact. energy: -0.575
local terms energy: -163.942392
where:
bonds (distance) C4'-P energy: -27.151
bonds (distance) P-C4' energy: -28.666
flat angles C4'-P-C4' energy: -35.227
flat angles P-C4'-P energy: -19.930
tors. eta vs tors. theta energy: -52.969
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -582.375668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.375668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.018220 (E_RNA)
where:
Base-Base interactions energy: -431.974
where: short stacking energy: -158.343
Base-Backbone interact. energy: 4.488
local terms energy: -155.532698
where:
bonds (distance) C4'-P energy: -31.474
bonds (distance) P-C4' energy: -25.025
flat angles C4'-P-C4' energy: -33.245
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -42.163
Dist. restrs. and SS energy: 0.643 (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: 1
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -568.794631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.794631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.696773 (E_RNA)
where:
Base-Base interactions energy: -420.499
where: short stacking energy: -155.445
Base-Backbone interact. energy: 1.087
local terms energy: -150.285558
where:
bonds (distance) C4'-P energy: -29.749
bonds (distance) P-C4' energy: -19.997
flat angles C4'-P-C4' energy: -32.217
flat angles P-C4'-P energy: -24.487
tors. eta vs tors. theta energy: -43.835
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -562.887471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.887471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.183389 (E_RNA)
where:
Base-Base interactions energy: -425.659
where: short stacking energy: -149.835
Base-Backbone interact. energy: 0.051
local terms energy: -137.692498
where:
bonds (distance) C4'-P energy: -19.887
bonds (distance) P-C4' energy: -22.508
flat angles C4'-P-C4' energy: -31.747
flat angles P-C4'-P energy: -22.305
tors. eta vs tors. theta energy: -41.245
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -537.152392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.152392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.085945 (E_RNA)
where:
Base-Base interactions energy: -402.480
where: short stacking energy: -153.258
Base-Backbone interact. energy: 1.405
local terms energy: -139.010604
where:
bonds (distance) C4'-P energy: -24.000
bonds (distance) P-C4' energy: -25.524
flat angles C4'-P-C4' energy: -25.198
flat angles P-C4'-P energy: -23.361
tors. eta vs tors. theta energy: -40.928
Dist. restrs. and SS energy: 2.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -543.155160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.155160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.575405 (E_RNA)
where:
Base-Base interactions energy: -399.992
where: short stacking energy: -148.352
Base-Backbone interact. energy: -0.196
local terms energy: -144.387962
where:
bonds (distance) C4'-P energy: -27.525
bonds (distance) P-C4' energy: -28.352
flat angles C4'-P-C4' energy: -29.082
flat angles P-C4'-P energy: -20.972
tors. eta vs tors. theta energy: -38.456
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -541.870668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.870668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.105838 (E_RNA)
where:
Base-Base interactions energy: -418.141
where: short stacking energy: -156.918
Base-Backbone interact. energy: 5.720
local terms energy: -130.685238
where:
bonds (distance) C4'-P energy: -18.930
bonds (distance) P-C4' energy: -28.314
flat angles C4'-P-C4' energy: -25.986
flat angles P-C4'-P energy: -15.754
tors. eta vs tors. theta energy: -41.702
Dist. restrs. and SS energy: 1.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -639.615859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.615859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.040301 (E_RNA)
where:
Base-Base interactions energy: -465.075
where: short stacking energy: -182.269
Base-Backbone interact. energy: -0.164
local terms energy: -174.801791
where:
bonds (distance) C4'-P energy: -26.952
bonds (distance) P-C4' energy: -29.930
flat angles C4'-P-C4' energy: -36.715
flat angles P-C4'-P energy: -26.806
tors. eta vs tors. theta energy: -54.398
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -629.815410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.815410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.161280 (E_RNA)
where:
Base-Base interactions energy: -463.592
where: short stacking energy: -177.717
Base-Backbone interact. energy: -0.002
local terms energy: -166.566769
where:
bonds (distance) C4'-P energy: -26.353
bonds (distance) P-C4' energy: -26.129
flat angles C4'-P-C4' energy: -36.785
flat angles P-C4'-P energy: -26.478
tors. eta vs tors. theta energy: -50.822
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -634.060542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.060542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.312014 (E_RNA)
where:
Base-Base interactions energy: -457.891
where: short stacking energy: -179.700
Base-Backbone interact. energy: -0.000
local terms energy: -176.420656
where:
bonds (distance) C4'-P energy: -26.214
bonds (distance) P-C4' energy: -31.754
flat angles C4'-P-C4' energy: -35.880
flat angles P-C4'-P energy: -29.798
tors. eta vs tors. theta energy: -52.774
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -622.379593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.379593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.691205 (E_RNA)
where:
Base-Base interactions energy: -451.787
where: short stacking energy: -174.161
Base-Backbone interact. energy: -0.013
local terms energy: -171.371136
where:
bonds (distance) C4'-P energy: -26.128
bonds (distance) P-C4' energy: -33.035
flat angles C4'-P-C4' energy: -33.398
flat angles P-C4'-P energy: -25.319
tors. eta vs tors. theta energy: -53.491
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -575.135920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.135920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.465478 (E_RNA)
where:
Base-Base interactions energy: -427.790
where: short stacking energy: -161.511
Base-Backbone interact. energy: 0.184
local terms energy: -147.859545
where:
bonds (distance) C4'-P energy: -23.077
bonds (distance) P-C4' energy: -26.160
flat angles C4'-P-C4' energy: -33.835
flat angles P-C4'-P energy: -21.339
tors. eta vs tors. theta energy: -43.449
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -562.269368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.269368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.042549 (E_RNA)
where:
Base-Base interactions energy: -414.901
where: short stacking energy: -155.274
Base-Backbone interact. energy: -1.121
local terms energy: -150.020837
where:
bonds (distance) C4'-P energy: -24.305
bonds (distance) P-C4' energy: -30.136
flat angles C4'-P-C4' energy: -32.726
flat angles P-C4'-P energy: -23.663
tors. eta vs tors. theta energy: -39.189
Dist. restrs. and SS energy: 3.773 (S_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: 332
Temperature: 1.200000
Total energy: -554.996431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.996431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.859594 (E_RNA)
where:
Base-Base interactions energy: -413.248
where: short stacking energy: -145.382
Base-Backbone interact. energy: 0.769
local terms energy: -143.380514
where:
bonds (distance) C4'-P energy: -28.121
bonds (distance) P-C4' energy: -31.350
flat angles C4'-P-C4' energy: -24.944
flat angles P-C4'-P energy: -17.158
tors. eta vs tors. theta energy: -41.807
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -546.669704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.669704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.064112 (E_RNA)
where:
Base-Base interactions energy: -412.018
where: short stacking energy: -152.550
Base-Backbone interact. energy: -1.110
local terms energy: -134.936420
where:
bonds (distance) C4'-P energy: -22.800
bonds (distance) P-C4' energy: -33.429
flat angles C4'-P-C4' energy: -22.939
flat angles P-C4'-P energy: -14.611
tors. eta vs tors. theta energy: -41.157
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -530.516741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.516741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.983510 (E_RNA)
where:
Base-Base interactions energy: -403.487
where: short stacking energy: -153.101
Base-Backbone interact. energy: -0.538
local terms energy: -127.958959
where:
bonds (distance) C4'-P energy: -22.768
bonds (distance) P-C4' energy: -15.480
flat angles C4'-P-C4' energy: -30.417
flat angles P-C4'-P energy: -14.683
tors. eta vs tors. theta energy: -44.611
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -542.711969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.711969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.913008 (E_RNA)
where:
Base-Base interactions energy: -398.604
where: short stacking energy: -144.370
Base-Backbone interact. energy: -0.491
local terms energy: -144.817933
where:
bonds (distance) C4'-P energy: -27.025
bonds (distance) P-C4' energy: -22.941
flat angles C4'-P-C4' energy: -31.884
flat angles P-C4'-P energy: -20.661
tors. eta vs tors. theta energy: -42.307
Dist. restrs. and SS energy: 1.201 (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: 8
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -645.934244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.934244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.191637 (E_RNA)
where:
Base-Base interactions energy: -468.126
where: short stacking energy: -179.151
Base-Backbone interact. energy: -0.000
local terms energy: -178.064769
where:
bonds (distance) C4'-P energy: -32.069
bonds (distance) P-C4' energy: -31.165
flat angles C4'-P-C4' energy: -36.207
flat angles P-C4'-P energy: -24.700
tors. eta vs tors. theta energy: -53.923
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -637.518775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.518775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.695988 (E_RNA)
where:
Base-Base interactions energy: -462.311
where: short stacking energy: -176.075
Base-Backbone interact. energy: -0.001
local terms energy: -175.384751
where:
bonds (distance) C4'-P energy: -31.512
bonds (distance) P-C4' energy: -32.848
flat angles C4'-P-C4' energy: -32.718
flat angles P-C4'-P energy: -24.555
tors. eta vs tors. theta energy: -53.752
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -623.304918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.304918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.550702 (E_RNA)
where:
Base-Base interactions energy: -447.277
where: short stacking energy: -169.101
Base-Backbone interact. energy: -0.217
local terms energy: -176.056917
where:
bonds (distance) C4'-P energy: -29.176
bonds (distance) P-C4' energy: -30.070
flat angles C4'-P-C4' energy: -36.199
flat angles P-C4'-P energy: -27.495
tors. eta vs tors. theta energy: -53.117
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -614.121088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.121088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.605060 (E_RNA)
where:
Base-Base interactions energy: -453.935
where: short stacking energy: -169.090
Base-Backbone interact. energy: -0.792
local terms energy: -160.605550
where:
bonds (distance) C4'-P energy: -29.189
bonds (distance) P-C4' energy: -23.038
flat angles C4'-P-C4' energy: -33.584
flat angles P-C4'-P energy: -22.683
tors. eta vs tors. theta energy: -52.111
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -572.433917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.433917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.848047 (E_RNA)
where:
Base-Base interactions energy: -410.985
where: short stacking energy: -148.507
Base-Backbone interact. energy: 3.623
local terms energy: -165.486007
where:
bonds (distance) C4'-P energy: -32.419
bonds (distance) P-C4' energy: -30.262
flat angles C4'-P-C4' energy: -36.347
flat angles P-C4'-P energy: -23.966
tors. eta vs tors. theta energy: -42.492
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -574.435880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.435880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.898909 (E_RNA)
where:
Base-Base interactions energy: -429.542
where: short stacking energy: -160.923
Base-Backbone interact. energy: -0.282
local terms energy: -145.074802
where:
bonds (distance) C4'-P energy: -28.703
bonds (distance) P-C4' energy: -25.408
flat angles C4'-P-C4' energy: -32.256
flat angles P-C4'-P energy: -19.197
tors. eta vs tors. theta energy: -39.511
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -558.102511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.102511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.728981 (E_RNA)
where:
Base-Base interactions energy: -420.953
where: short stacking energy: -156.468
Base-Backbone interact. energy: 0.676
local terms energy: -138.452194
where:
bonds (distance) C4'-P energy: -27.084
bonds (distance) P-C4' energy: -17.397
flat angles C4'-P-C4' energy: -28.530
flat angles P-C4'-P energy: -23.311
tors. eta vs tors. theta energy: -42.129
Dist. restrs. and SS energy: 0.626 (S_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: 333
Temperature: 1.250000
Total energy: -544.464605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.464605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.797571 (E_RNA)
where:
Base-Base interactions energy: -408.938
where: short stacking energy: -145.682
Base-Backbone interact. energy: 2.483
local terms energy: -138.343196
where:
bonds (distance) C4'-P energy: -23.496
bonds (distance) P-C4' energy: -29.897
flat angles C4'-P-C4' energy: -27.750
flat angles P-C4'-P energy: -18.103
tors. eta vs tors. theta energy: -39.098
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -556.631407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.631407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.547376 (E_RNA)
where:
Base-Base interactions energy: -422.008
where: short stacking energy: -150.976
Base-Backbone interact. energy: 0.515
local terms energy: -137.054681
where:
bonds (distance) C4'-P energy: -21.260
bonds (distance) P-C4' energy: -18.704
flat angles C4'-P-C4' energy: -31.050
flat angles P-C4'-P energy: -25.375
tors. eta vs tors. theta energy: -40.666
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -530.021793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.021793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.766146 (E_RNA)
where:
Base-Base interactions energy: -400.377
where: short stacking energy: -150.233
Base-Backbone interact. energy: 1.056
local terms energy: -131.445126
where:
bonds (distance) C4'-P energy: -21.300
bonds (distance) P-C4' energy: -29.579
flat angles C4'-P-C4' energy: -29.388
flat angles P-C4'-P energy: -11.051
tors. eta vs tors. theta energy: -40.128
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -639.016857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.016857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.252947 (E_RNA)
where:
Base-Base interactions energy: -470.373
where: short stacking energy: -182.536
Base-Backbone interact. energy: -0.000
local terms energy: -168.879918
where:
bonds (distance) C4'-P energy: -29.059
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -34.951
flat angles P-C4'-P energy: -23.654
tors. eta vs tors. theta energy: -51.868
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -632.870477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.870477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.101423 (E_RNA)
where:
Base-Base interactions energy: -466.660
where: short stacking energy: -178.263
Base-Backbone interact. energy: -0.003
local terms energy: -166.438163
where:
bonds (distance) C4'-P energy: -16.137
bonds (distance) P-C4' energy: -32.965
flat angles C4'-P-C4' energy: -34.430
flat angles P-C4'-P energy: -28.759
tors. eta vs tors. theta energy: -54.148
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -634.121125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.121125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.285178 (E_RNA)
where:
Base-Base interactions energy: -467.024
where: short stacking energy: -183.392
Base-Backbone interact. energy: -0.003
local terms energy: -167.258289
where:
bonds (distance) C4'-P energy: -24.516
bonds (distance) P-C4' energy: -29.519
flat angles C4'-P-C4' energy: -34.505
flat angles P-C4'-P energy: -25.226
tors. eta vs tors. theta energy: -53.492
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -618.515184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.515184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.152259 (E_RNA)
where:
Base-Base interactions energy: -448.857
where: short stacking energy: -169.798
Base-Backbone interact. energy: -0.124
local terms energy: -170.171097
where:
bonds (distance) C4'-P energy: -24.810
bonds (distance) P-C4' energy: -30.875
flat angles C4'-P-C4' energy: -34.837
flat angles P-C4'-P energy: -25.332
tors. eta vs tors. theta energy: -54.317
Dist. restrs. and SS energy: 0.637 (S_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: 334
Temperature: 1.100000
Total energy: -565.473417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.473417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.767979 (E_RNA)
where:
Base-Base interactions energy: -422.311
where: short stacking energy: -156.771
Base-Backbone interact. energy: 0.679
local terms energy: -144.136181
where:
bonds (distance) C4'-P energy: -25.693
bonds (distance) P-C4' energy: -24.625
flat angles C4'-P-C4' energy: -32.813
flat angles P-C4'-P energy: -19.216
tors. eta vs tors. theta energy: -41.789
Dist. restrs. and SS energy: 0.295 (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: 7
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -581.149361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.149361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.711313 (E_RNA)
where:
Base-Base interactions energy: -424.910
where: short stacking energy: -148.731
Base-Backbone interact. energy: 0.184
local terms energy: -156.984481
where:
bonds (distance) C4'-P energy: -26.968
bonds (distance) P-C4' energy: -31.100
flat angles C4'-P-C4' energy: -31.222
flat angles P-C4'-P energy: -24.679
tors. eta vs tors. theta energy: -43.016
Dist. restrs. and SS energy: 0.562 (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: 6
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -545.633265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.633265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.853973 (E_RNA)
where:
Base-Base interactions energy: -403.438
where: short stacking energy: -145.788
Base-Backbone interact. energy: -1.475
local terms energy: -141.941011
where:
bonds (distance) C4'-P energy: -22.545
bonds (distance) P-C4' energy: -28.046
flat angles C4'-P-C4' energy: -31.956
flat angles P-C4'-P energy: -19.307
tors. eta vs tors. theta energy: -40.087
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -557.010823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.010823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.363810 (E_RNA)
where:
Base-Base interactions energy: -413.464
where: short stacking energy: -148.900
Base-Backbone interact. energy: 0.907
local terms energy: -145.806726
where:
bonds (distance) C4'-P energy: -28.820
bonds (distance) P-C4' energy: -26.559
flat angles C4'-P-C4' energy: -30.912
flat angles P-C4'-P energy: -19.792
tors. eta vs tors. theta energy: -39.724
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -557.957404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.957404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.366293 (E_RNA)
where:
Base-Base interactions energy: -417.910
where: short stacking energy: -149.190
Base-Backbone interact. energy: -0.688
local terms energy: -139.768435
where:
bonds (distance) C4'-P energy: -20.379
bonds (distance) P-C4' energy: -24.565
flat angles C4'-P-C4' energy: -33.350
flat angles P-C4'-P energy: -22.436
tors. eta vs tors. theta energy: -39.039
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -518.278535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.278535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.906060 (E_RNA)
where:
Base-Base interactions energy: -398.441
where: short stacking energy: -143.911
Base-Backbone interact. energy: -0.146
local terms energy: -120.318418
where:
bonds (distance) C4'-P energy: -20.614
bonds (distance) P-C4' energy: -19.212
flat angles C4'-P-C4' energy: -29.608
flat angles P-C4'-P energy: -15.164
tors. eta vs tors. theta energy: -35.720
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -633.637302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.637302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.955478 (E_RNA)
where:
Base-Base interactions energy: -465.369
where: short stacking energy: -177.744
Base-Backbone interact. energy: -0.001
local terms energy: -168.585076
where:
bonds (distance) C4'-P energy: -26.609
bonds (distance) P-C4' energy: -29.811
flat angles C4'-P-C4' energy: -36.229
flat angles P-C4'-P energy: -22.689
tors. eta vs tors. theta energy: -53.247
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -633.321633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.321633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.682320 (E_RNA)
where:
Base-Base interactions energy: -464.396
where: short stacking energy: -174.077
Base-Backbone interact. energy: -0.000
local terms energy: -169.285804
where:
bonds (distance) C4'-P energy: -26.170
bonds (distance) P-C4' energy: -28.142
flat angles C4'-P-C4' energy: -33.714
flat angles P-C4'-P energy: -27.004
tors. eta vs tors. theta energy: -54.256
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -625.817150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.817150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.973412 (E_RNA)
where:
Base-Base interactions energy: -463.532
where: short stacking energy: -179.064
Base-Backbone interact. energy: -0.002
local terms energy: -162.440268
where:
bonds (distance) C4'-P energy: -27.629
bonds (distance) P-C4' energy: -26.215
flat angles C4'-P-C4' energy: -33.101
flat angles P-C4'-P energy: -23.816
tors. eta vs tors. theta energy: -51.680
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -619.416102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.416102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.949210 (E_RNA)
where:
Base-Base interactions energy: -453.263
where: short stacking energy: -176.667
Base-Backbone interact. energy: -0.006
local terms energy: -166.680183
where:
bonds (distance) C4'-P energy: -29.822
bonds (distance) P-C4' energy: -26.605
flat angles C4'-P-C4' energy: -34.118
flat angles P-C4'-P energy: -25.074
tors. eta vs tors. theta energy: -51.061
Dist. restrs. and SS energy: 0.533 (S_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: 335
Temperature: 1.100000
Total energy: -572.571920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.571920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.130384 (E_RNA)
where:
Base-Base interactions energy: -423.570
where: short stacking energy: -159.568
Base-Backbone interact. energy: -0.465
local terms energy: -149.095309
where:
bonds (distance) C4'-P energy: -25.994
bonds (distance) P-C4' energy: -18.779
flat angles C4'-P-C4' energy: -35.322
flat angles P-C4'-P energy: -24.747
tors. eta vs tors. theta energy: -44.252
Dist. restrs. and SS energy: 0.558 (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: 6
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -571.473615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.473615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.513963 (E_RNA)
where:
Base-Base interactions energy: -418.043
where: short stacking energy: -154.699
Base-Backbone interact. energy: 0.433
local terms energy: -154.904498
where:
bonds (distance) C4'-P energy: -22.690
bonds (distance) P-C4' energy: -33.394
flat angles C4'-P-C4' energy: -32.396
flat angles P-C4'-P energy: -26.300
tors. eta vs tors. theta energy: -40.126
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -559.491430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.491430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.724737 (E_RNA)
where:
Base-Base interactions energy: -416.186
where: short stacking energy: -150.937
Base-Backbone interact. energy: -0.350
local terms energy: -144.189679
where:
bonds (distance) C4'-P energy: -22.672
bonds (distance) P-C4' energy: -24.766
flat angles C4'-P-C4' energy: -30.389
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -42.848
Dist. restrs. and SS energy: 1.233 (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: 3
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -544.245094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.245094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.277532 (E_RNA)
where:
Base-Base interactions energy: -398.822
where: short stacking energy: -144.653
Base-Backbone interact. energy: -0.303
local terms energy: -146.159534
where:
bonds (distance) C4'-P energy: -25.268
bonds (distance) P-C4' energy: -28.980
flat angles C4'-P-C4' energy: -32.045
flat angles P-C4'-P energy: -19.233
tors. eta vs tors. theta energy: -40.633
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -551.179543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.179543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.096853 (E_RNA)
where:
Base-Base interactions energy: -406.210
where: short stacking energy: -155.203
Base-Backbone interact. energy: -1.017
local terms energy: -144.869044
where:
bonds (distance) C4'-P energy: -32.305
bonds (distance) P-C4' energy: -22.918
flat angles C4'-P-C4' energy: -29.611
flat angles P-C4'-P energy: -19.451
tors. eta vs tors. theta energy: -40.583
Dist. restrs. and SS energy: 0.917 (S_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: 335
Temperature: 1.350000
Total energy: -534.284308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.284308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.149404 (E_RNA)
where:
Base-Base interactions energy: -407.712
where: short stacking energy: -153.202
Base-Backbone interact. energy: -0.727
local terms energy: -126.709980
where:
bonds (distance) C4'-P energy: -22.711
bonds (distance) P-C4' energy: -15.417
flat angles C4'-P-C4' energy: -27.884
flat angles P-C4'-P energy: -20.980
tors. eta vs tors. theta energy: -39.718
Dist. restrs. and SS energy: 0.865 (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: 4
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -650.051260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.051260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.161367 (E_RNA)
where:
Base-Base interactions energy: -472.779
where: short stacking energy: -178.098
Base-Backbone interact. energy: -0.001
local terms energy: -177.680068
where:
bonds (distance) C4'-P energy: -29.850
bonds (distance) P-C4' energy: -28.956
flat angles C4'-P-C4' energy: -35.661
flat angles P-C4'-P energy: -28.153
tors. eta vs tors. theta energy: -55.061
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -634.558347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.558347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.867371 (E_RNA)
where:
Base-Base interactions energy: -456.723
where: short stacking energy: -176.356
Base-Backbone interact. energy: -0.815
local terms energy: -177.329720
where:
bonds (distance) C4'-P energy: -30.767
bonds (distance) P-C4' energy: -33.672
flat angles C4'-P-C4' energy: -33.708
flat angles P-C4'-P energy: -27.474
tors. eta vs tors. theta energy: -51.708
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -630.647867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.647867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.997766 (E_RNA)
where:
Base-Base interactions energy: -469.964
where: short stacking energy: -180.991
Base-Backbone interact. energy: -0.001
local terms energy: -161.581273
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -27.475
flat angles C4'-P-C4' energy: -33.274
flat angles P-C4'-P energy: -25.466
tors. eta vs tors. theta energy: -52.146
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -623.628349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.628349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.207845 (E_RNA)
where:
Base-Base interactions energy: -456.463
where: short stacking energy: -176.654
Base-Backbone interact. energy: 0.175
local terms energy: -167.919624
where:
bonds (distance) C4'-P energy: -31.992
bonds (distance) P-C4' energy: -34.377
flat angles C4'-P-C4' energy: -27.418
flat angles P-C4'-P energy: -22.850
tors. eta vs tors. theta energy: -51.282
Dist. restrs. and SS energy: 0.579 (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: 6
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -570.689881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.689881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.501247 (E_RNA)
where:
Base-Base interactions energy: -419.994
where: short stacking energy: -151.312
Base-Backbone interact. energy: 0.421
local terms energy: -151.927571
where:
bonds (distance) C4'-P energy: -24.237
bonds (distance) P-C4' energy: -29.555
flat angles C4'-P-C4' energy: -29.999
flat angles P-C4'-P energy: -26.945
tors. eta vs tors. theta energy: -41.191
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -574.397699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.397699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.739086 (E_RNA)
where:
Base-Base interactions energy: -429.568
where: short stacking energy: -154.201
Base-Backbone interact. energy: 0.607
local terms energy: -145.778132
where:
bonds (distance) C4'-P energy: -20.054
bonds (distance) P-C4' energy: -33.550
flat angles C4'-P-C4' energy: -34.217
flat angles P-C4'-P energy: -17.652
tors. eta vs tors. theta energy: -40.306
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -545.288719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.288719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.952423 (E_RNA)
where:
Base-Base interactions energy: -414.780
where: short stacking energy: -155.518
Base-Backbone interact. energy: 0.722
local terms energy: -131.894670
where:
bonds (distance) C4'-P energy: -21.772
bonds (distance) P-C4' energy: -21.734
flat angles C4'-P-C4' energy: -29.102
flat angles P-C4'-P energy: -17.851
tors. eta vs tors. theta energy: -41.436
Dist. restrs. and SS energy: 0.664 (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: 7
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -543.585369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.585369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.302665 (E_RNA)
where:
Base-Base interactions energy: -402.738
where: short stacking energy: -151.468
Base-Backbone interact. energy: 5.849
local terms energy: -147.413994
where:
bonds (distance) C4'-P energy: -29.390
bonds (distance) P-C4' energy: -29.820
flat angles C4'-P-C4' energy: -28.484
flat angles P-C4'-P energy: -18.059
tors. eta vs tors. theta energy: -41.660
Dist. restrs. and SS energy: 0.717 (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: 9
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -525.129285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.129285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.353836 (E_RNA)
where:
Base-Base interactions energy: -401.412
where: short stacking energy: -148.839
Base-Backbone interact. energy: 2.492
local terms energy: -127.433527
where:
bonds (distance) C4'-P energy: -20.503
bonds (distance) P-C4' energy: -22.855
flat angles C4'-P-C4' energy: -25.212
flat angles P-C4'-P energy: -18.166
tors. eta vs tors. theta energy: -40.698
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -543.461492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.461492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.515892 (E_RNA)
where:
Base-Base interactions energy: -416.129
where: short stacking energy: -153.292
Base-Backbone interact. energy: 0.671
local terms energy: -129.057849
where:
bonds (distance) C4'-P energy: -17.687
bonds (distance) P-C4' energy: -21.408
flat angles C4'-P-C4' energy: -24.652
flat angles P-C4'-P energy: -21.874
tors. eta vs tors. theta energy: -43.437
Dist. restrs. and SS energy: 1.054 (S_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: 337
Temperature: 0.900000
Total energy: -637.404243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.404243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.489807 (E_RNA)
where:
Base-Base interactions energy: -469.501
where: short stacking energy: -180.292
Base-Backbone interact. energy: -0.042
local terms energy: -168.718960
where:
bonds (distance) C4'-P energy: -29.581
bonds (distance) P-C4' energy: -33.682
flat angles C4'-P-C4' energy: -31.340
flat angles P-C4'-P energy: -20.322
tors. eta vs tors. theta energy: -53.794
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -640.455549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.455549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.787114 (E_RNA)
where:
Base-Base interactions energy: -471.407
where: short stacking energy: -182.658
Base-Backbone interact. energy: -0.037
local terms energy: -169.343631
where:
bonds (distance) C4'-P energy: -26.531
bonds (distance) P-C4' energy: -27.264
flat angles C4'-P-C4' energy: -32.862
flat angles P-C4'-P energy: -29.238
tors. eta vs tors. theta energy: -53.448
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -625.505367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.505367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.818360 (E_RNA)
where:
Base-Base interactions energy: -454.558
where: short stacking energy: -173.220
Base-Backbone interact. energy: -0.000
local terms energy: -171.259660
where:
bonds (distance) C4'-P energy: -27.718
bonds (distance) P-C4' energy: -27.827
flat angles C4'-P-C4' energy: -37.070
flat angles P-C4'-P energy: -25.955
tors. eta vs tors. theta energy: -52.690
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -579.250634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.250634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.989695 (E_RNA)
where:
Base-Base interactions energy: -437.615
where: short stacking energy: -168.839
Base-Backbone interact. energy: -0.446
local terms energy: -141.928663
where:
bonds (distance) C4'-P energy: -30.527
bonds (distance) P-C4' energy: -24.070
flat angles C4'-P-C4' energy: -30.742
flat angles P-C4'-P energy: -16.304
tors. eta vs tors. theta energy: -40.286
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -617.917299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.917299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.172081 (E_RNA)
where:
Base-Base interactions energy: -450.491
where: short stacking energy: -173.572
Base-Backbone interact. energy: -0.138
local terms energy: -167.543681
where:
bonds (distance) C4'-P energy: -31.320
bonds (distance) P-C4' energy: -27.977
flat angles C4'-P-C4' energy: -35.686
flat angles P-C4'-P energy: -20.572
tors. eta vs tors. theta energy: -51.990
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -568.591118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.591118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.802489 (E_RNA)
where:
Base-Base interactions energy: -411.518
where: short stacking energy: -147.741
Base-Backbone interact. energy: -0.326
local terms energy: -157.958046
where:
bonds (distance) C4'-P energy: -25.582
bonds (distance) P-C4' energy: -31.139
flat angles C4'-P-C4' energy: -30.455
flat angles P-C4'-P energy: -27.314
tors. eta vs tors. theta energy: -43.468
Dist. restrs. and SS energy: 1.211 (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: 3
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -561.936744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.936744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.748452 (E_RNA)
where:
Base-Base interactions energy: -429.893
where: short stacking energy: -156.199
Base-Backbone interact. energy: -0.003
local terms energy: -132.852361
where:
bonds (distance) C4'-P energy: -15.551
bonds (distance) P-C4' energy: -27.066
flat angles C4'-P-C4' energy: -29.789
flat angles P-C4'-P energy: -21.289
tors. eta vs tors. theta energy: -39.156
Dist. restrs. and SS energy: 0.812 (S_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: 337
Temperature: 1.250000
Total energy: -557.543900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.543900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.449884 (E_RNA)
where:
Base-Base interactions energy: -429.397
where: short stacking energy: -155.956
Base-Backbone interact. energy: 0.344
local terms energy: -129.396945
where:
bonds (distance) C4'-P energy: -16.087
bonds (distance) P-C4' energy: -25.584
flat angles C4'-P-C4' energy: -28.681
flat angles P-C4'-P energy: -17.817
tors. eta vs tors. theta energy: -41.228
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -548.782114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.782114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.361795 (E_RNA)
where:
Base-Base interactions energy: -410.588
where: short stacking energy: -147.372
Base-Backbone interact. energy: -0.696
local terms energy: -138.077569
where:
bonds (distance) C4'-P energy: -22.521
bonds (distance) P-C4' energy: -20.091
flat angles C4'-P-C4' energy: -31.678
flat angles P-C4'-P energy: -23.727
tors. eta vs tors. theta energy: -40.061
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -554.041645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.041645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.832507 (E_RNA)
where:
Base-Base interactions energy: -411.747
where: short stacking energy: -149.613
Base-Backbone interact. energy: -0.465
local terms energy: -142.621300
where:
bonds (distance) C4'-P energy: -23.924
bonds (distance) P-C4' energy: -27.853
flat angles C4'-P-C4' energy: -29.270
flat angles P-C4'-P energy: -19.424
tors. eta vs tors. theta energy: -42.150
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -640.764559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.764559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.045705 (E_RNA)
where:
Base-Base interactions energy: -465.788
where: short stacking energy: -177.964
Base-Backbone interact. energy: -0.010
local terms energy: -175.247581
where:
bonds (distance) C4'-P energy: -29.726
bonds (distance) P-C4' energy: -32.429
flat angles C4'-P-C4' energy: -33.370
flat angles P-C4'-P energy: -26.485
tors. eta vs tors. theta energy: -53.238
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -631.615200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.615200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.849040 (E_RNA)
where:
Base-Base interactions energy: -464.164
where: short stacking energy: -176.875
Base-Backbone interact. energy: -0.001
local terms energy: -167.684057
where:
bonds (distance) C4'-P energy: -28.525
bonds (distance) P-C4' energy: -30.485
flat angles C4'-P-C4' energy: -29.877
flat angles P-C4'-P energy: -25.830
tors. eta vs tors. theta energy: -52.967
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -619.633312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.633312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.842728 (E_RNA)
where:
Base-Base interactions energy: -453.525
where: short stacking energy: -170.600
Base-Backbone interact. energy: -0.004
local terms energy: -167.439324
where:
bonds (distance) C4'-P energy: -23.118
bonds (distance) P-C4' energy: -32.450
flat angles C4'-P-C4' energy: -35.369
flat angles P-C4'-P energy: -25.516
tors. eta vs tors. theta energy: -50.986
Dist. restrs. and SS energy: 0.209 (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: 6
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -588.784960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.784960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.221998 (E_RNA)
where:
Base-Base interactions energy: -437.355
where: short stacking energy: -162.615
Base-Backbone interact. energy: 0.788
local terms energy: -152.655250
where:
bonds (distance) C4'-P energy: -27.690
bonds (distance) P-C4' energy: -33.169
flat angles C4'-P-C4' energy: -27.197
flat angles P-C4'-P energy: -21.882
tors. eta vs tors. theta energy: -42.718
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -603.863256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.863256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.337289 (E_RNA)
where:
Base-Base interactions energy: -437.337
where: short stacking energy: -170.339
Base-Backbone interact. energy: -0.006
local terms energy: -166.994982
where:
bonds (distance) C4'-P energy: -28.907
bonds (distance) P-C4' energy: -30.279
flat angles C4'-P-C4' energy: -31.599
flat angles P-C4'-P energy: -25.295
tors. eta vs tors. theta energy: -50.915
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -577.524011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.524011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.202890 (E_RNA)
where:
Base-Base interactions energy: -422.994
where: short stacking energy: -152.283
Base-Backbone interact. energy: -1.222
local terms energy: -153.986329
where:
bonds (distance) C4'-P energy: -23.719
bonds (distance) P-C4' energy: -31.263
flat angles C4'-P-C4' energy: -32.542
flat angles P-C4'-P energy: -24.324
tors. eta vs tors. theta energy: -42.138
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -554.792357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.792357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.336202 (E_RNA)
where:
Base-Base interactions energy: -416.265
where: short stacking energy: -151.901
Base-Backbone interact. energy: -1.450
local terms energy: -138.327271
where:
bonds (distance) C4'-P energy: -23.749
bonds (distance) P-C4' energy: -17.792
flat angles C4'-P-C4' energy: -33.434
flat angles P-C4'-P energy: -23.381
tors. eta vs tors. theta energy: -39.971
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -536.621483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.621483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.515390 (E_RNA)
where:
Base-Base interactions energy: -406.637
where: short stacking energy: -150.747
Base-Backbone interact. energy: 3.046
local terms energy: -133.924346
where:
bonds (distance) C4'-P energy: -25.036
bonds (distance) P-C4' energy: -18.187
flat angles C4'-P-C4' energy: -28.122
flat angles P-C4'-P energy: -21.265
tors. eta vs tors. theta energy: -41.314
Dist. restrs. and SS energy: 0.894 (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: 9
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -536.157781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.157781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.925242 (E_RNA)
where:
Base-Base interactions energy: -406.812
where: short stacking energy: -146.761
Base-Backbone interact. energy: 0.519
local terms energy: -130.631688
where:
bonds (distance) C4'-P energy: -11.632
bonds (distance) P-C4' energy: -21.934
flat angles C4'-P-C4' energy: -32.902
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -41.583
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -533.699081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.699081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.566335 (E_RNA)
where:
Base-Base interactions energy: -409.208
where: short stacking energy: -155.642
Base-Backbone interact. energy: 0.253
local terms energy: -125.611097
where:
bonds (distance) C4'-P energy: -17.731
bonds (distance) P-C4' energy: -12.419
flat angles C4'-P-C4' energy: -29.125
flat angles P-C4'-P energy: -25.265
tors. eta vs tors. theta energy: -41.071
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -641.189956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.189956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.337218 (E_RNA)
where:
Base-Base interactions energy: -474.354
where: short stacking energy: -178.928
Base-Backbone interact. energy: -0.050
local terms energy: -166.932908
where:
bonds (distance) C4'-P energy: -26.177
bonds (distance) P-C4' energy: -33.121
flat angles C4'-P-C4' energy: -34.829
flat angles P-C4'-P energy: -19.818
tors. eta vs tors. theta energy: -52.986
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -628.193072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.193072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.506008 (E_RNA)
where:
Base-Base interactions energy: -466.430
where: short stacking energy: -179.292
Base-Backbone interact. energy: 0.201
local terms energy: -163.847689
where:
bonds (distance) C4'-P energy: -27.978
bonds (distance) P-C4' energy: -32.037
flat angles C4'-P-C4' energy: -28.933
flat angles P-C4'-P energy: -25.730
tors. eta vs tors. theta energy: -49.169
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -625.999735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.999735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.498596 (E_RNA)
where:
Base-Base interactions energy: -452.527
where: short stacking energy: -170.573
Base-Backbone interact. energy: -0.001
local terms energy: -174.249624
where:
bonds (distance) C4'-P energy: -31.999
bonds (distance) P-C4' energy: -30.703
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -26.935
tors. eta vs tors. theta energy: -52.337
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -613.827806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.827806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.042778 (E_RNA)
where:
Base-Base interactions energy: -457.799
where: short stacking energy: -176.110
Base-Backbone interact. energy: -0.740
local terms energy: -155.503205
where:
bonds (distance) C4'-P energy: -29.271
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -29.509
flat angles P-C4'-P energy: -20.861
tors. eta vs tors. theta energy: -52.600
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -576.413033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.413033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.800268 (E_RNA)
where:
Base-Base interactions energy: -425.509
where: short stacking energy: -156.799
Base-Backbone interact. energy: 0.770
local terms energy: -152.061426
where:
bonds (distance) C4'-P energy: -24.704
bonds (distance) P-C4' energy: -29.627
flat angles C4'-P-C4' energy: -29.818
flat angles P-C4'-P energy: -24.979
tors. eta vs tors. theta energy: -42.934
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -570.913401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.913401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.743687 (E_RNA)
where:
Base-Base interactions energy: -424.266
where: short stacking energy: -163.954
Base-Backbone interact. energy: 7.195
local terms energy: -154.672676
where:
bonds (distance) C4'-P energy: -28.877
bonds (distance) P-C4' energy: -29.214
flat angles C4'-P-C4' energy: -29.575
flat angles P-C4'-P energy: -24.374
tors. eta vs tors. theta energy: -42.633
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -556.491692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.491692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.777898 (E_RNA)
where:
Base-Base interactions energy: -409.359
where: short stacking energy: -145.473
Base-Backbone interact. energy: -1.394
local terms energy: -146.025028
where:
bonds (distance) C4'-P energy: -28.675
bonds (distance) P-C4' energy: -26.781
flat angles C4'-P-C4' energy: -32.645
flat angles P-C4'-P energy: -18.167
tors. eta vs tors. theta energy: -39.757
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -532.224738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.224738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.628585 (E_RNA)
where:
Base-Base interactions energy: -411.387
where: short stacking energy: -149.460
Base-Backbone interact. energy: -0.934
local terms energy: -120.398839
where:
bonds (distance) C4'-P energy: -12.077
bonds (distance) P-C4' energy: -18.390
flat angles C4'-P-C4' energy: -29.038
flat angles P-C4'-P energy: -19.745
tors. eta vs tors. theta energy: -41.149
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -533.389290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.389290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.106730 (E_RNA)
where:
Base-Base interactions energy: -402.015
where: short stacking energy: -145.991
Base-Backbone interact. energy: 2.488
local terms energy: -134.579813
where:
bonds (distance) C4'-P energy: -19.914
bonds (distance) P-C4' energy: -22.725
flat angles C4'-P-C4' energy: -27.903
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -40.860
Dist. restrs. and SS energy: 0.717 (S_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: 339
Temperature: 1.350000
Total energy: -535.309404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.309404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.719957 (E_RNA)
where:
Base-Base interactions energy: -401.482
where: short stacking energy: -152.789
Base-Backbone interact. energy: 1.572
local terms energy: -136.809895
where:
bonds (distance) C4'-P energy: -28.038
bonds (distance) P-C4' energy: -22.750
flat angles C4'-P-C4' energy: -28.654
flat angles P-C4'-P energy: -18.050
tors. eta vs tors. theta energy: -39.318
Dist. restrs. and SS energy: 1.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -647.784602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.784602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.144716 (E_RNA)
where:
Base-Base interactions energy: -473.499
where: short stacking energy: -182.229
Base-Backbone interact. energy: -0.521
local terms energy: -174.124628
where:
bonds (distance) C4'-P energy: -29.254
bonds (distance) P-C4' energy: -34.909
flat angles C4'-P-C4' energy: -34.051
flat angles P-C4'-P energy: -25.615
tors. eta vs tors. theta energy: -50.295
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -614.133477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.133477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.300852 (E_RNA)
where:
Base-Base interactions energy: -456.032
where: short stacking energy: -175.805
Base-Backbone interact. energy: -0.001
local terms energy: -161.912592
where:
bonds (distance) C4'-P energy: -19.473
bonds (distance) P-C4' energy: -31.792
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -26.525
tors. eta vs tors. theta energy: -53.037
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.645 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -620.575152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.575152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.769044 (E_RNA)
where:
Base-Base interactions energy: -458.806
where: short stacking energy: -170.662
Base-Backbone interact. energy: -0.000
local terms energy: -163.842544
where:
bonds (distance) C4'-P energy: -27.226
bonds (distance) P-C4' energy: -31.492
flat angles C4'-P-C4' energy: -29.036
flat angles P-C4'-P energy: -25.381
tors. eta vs tors. theta energy: -50.708
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -616.824567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.824567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.015204 (E_RNA)
where:
Base-Base interactions energy: -460.921
where: short stacking energy: -173.226
Base-Backbone interact. energy: -0.000
local terms energy: -156.093575
where:
bonds (distance) C4'-P energy: -22.819
bonds (distance) P-C4' energy: -29.999
flat angles C4'-P-C4' energy: -31.016
flat angles P-C4'-P energy: -22.245
tors. eta vs tors. theta energy: -50.014
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -579.864985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.864985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.025530 (E_RNA)
where:
Base-Base interactions energy: -433.229
where: short stacking energy: -160.538
Base-Backbone interact. energy: 0.031
local terms energy: -146.826884
where:
bonds (distance) C4'-P energy: -21.061
bonds (distance) P-C4' energy: -23.632
flat angles C4'-P-C4' energy: -33.037
flat angles P-C4'-P energy: -24.228
tors. eta vs tors. theta energy: -44.869
Dist. restrs. and SS energy: 0.161 (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: 6
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -581.378112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.378112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.978097 (E_RNA)
where:
Base-Base interactions energy: -426.508
where: short stacking energy: -156.159
Base-Backbone interact. energy: 3.856
local terms energy: -159.325828
where:
bonds (distance) C4'-P energy: -25.285
bonds (distance) P-C4' energy: -27.868
flat angles C4'-P-C4' energy: -36.785
flat angles P-C4'-P energy: -25.400
tors. eta vs tors. theta energy: -43.988
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -538.516877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.516877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.206223 (E_RNA)
where:
Base-Base interactions energy: -399.511
where: short stacking energy: -151.207
Base-Backbone interact. energy: -0.590
local terms energy: -140.105139
where:
bonds (distance) C4'-P energy: -23.061
bonds (distance) P-C4' energy: -27.735
flat angles C4'-P-C4' energy: -28.240
flat angles P-C4'-P energy: -20.795
tors. eta vs tors. theta energy: -40.273
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -559.360203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.360203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.951660 (E_RNA)
where:
Base-Base interactions energy: -412.782
where: short stacking energy: -160.042
Base-Backbone interact. energy: -0.219
local terms energy: -146.950204
where:
bonds (distance) C4'-P energy: -24.608
bonds (distance) P-C4' energy: -33.084
flat angles C4'-P-C4' energy: -26.016
flat angles P-C4'-P energy: -23.533
tors. eta vs tors. theta energy: -39.708
Dist. restrs. and SS energy: 0.591 (S_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: 340
Temperature: 1.300000
Total energy: -546.636098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.636098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.216075 (E_RNA)
where:
Base-Base interactions energy: -424.962
where: short stacking energy: -148.334
Base-Backbone interact. energy: 4.335
local terms energy: -127.821976
where:
bonds (distance) C4'-P energy: -20.002
bonds (distance) P-C4' energy: -20.700
flat angles C4'-P-C4' energy: -26.491
flat angles P-C4'-P energy: -21.188
tors. eta vs tors. theta energy: -39.441
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -531.855108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.855108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.022273 (E_RNA)
where:
Base-Base interactions energy: -393.874
where: short stacking energy: -141.447
Base-Backbone interact. energy: -1.244
local terms energy: -137.904477
where:
bonds (distance) C4'-P energy: -22.705
bonds (distance) P-C4' energy: -23.258
flat angles C4'-P-C4' energy: -32.710
flat angles P-C4'-P energy: -16.691
tors. eta vs tors. theta energy: -42.540
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -644.601317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.601317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.734288 (E_RNA)
where:
Base-Base interactions energy: -473.664
where: short stacking energy: -183.609
Base-Backbone interact. energy: -0.001
local terms energy: -171.069868
where:
bonds (distance) C4'-P energy: -33.461
bonds (distance) P-C4' energy: -26.682
flat angles C4'-P-C4' energy: -32.323
flat angles P-C4'-P energy: -25.989
tors. eta vs tors. theta energy: -52.616
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -627.152252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.152252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.275368 (E_RNA)
where:
Base-Base interactions energy: -464.277
where: short stacking energy: -174.927
Base-Backbone interact. energy: -0.588
local terms energy: -162.815113
where:
bonds (distance) C4'-P energy: -20.560
bonds (distance) P-C4' energy: -28.472
flat angles C4'-P-C4' energy: -34.766
flat angles P-C4'-P energy: -25.990
tors. eta vs tors. theta energy: -53.028
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -612.282721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.282721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.972075 (E_RNA)
where:
Base-Base interactions energy: -453.951
where: short stacking energy: -176.204
Base-Backbone interact. energy: -0.003
local terms energy: -159.612951
where:
bonds (distance) C4'-P energy: -28.656
bonds (distance) P-C4' energy: -24.314
flat angles C4'-P-C4' energy: -31.683
flat angles P-C4'-P energy: -23.417
tors. eta vs tors. theta energy: -51.544
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -577.318570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.318570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.159686 (E_RNA)
where:
Base-Base interactions energy: -435.937
where: short stacking energy: -160.810
Base-Backbone interact. energy: 0.254
local terms energy: -142.477047
where:
bonds (distance) C4'-P energy: -29.694
bonds (distance) P-C4' energy: -15.759
flat angles C4'-P-C4' energy: -32.953
flat angles P-C4'-P energy: -21.673
tors. eta vs tors. theta energy: -42.398
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -622.880136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.880136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.343644 (E_RNA)
where:
Base-Base interactions energy: -467.899
where: short stacking energy: -179.739
Base-Backbone interact. energy: -0.000
local terms energy: -155.444044
where:
bonds (distance) C4'-P energy: -21.516
bonds (distance) P-C4' energy: -26.389
flat angles C4'-P-C4' energy: -33.192
flat angles P-C4'-P energy: -23.605
tors. eta vs tors. theta energy: -50.743
Dist. restrs. and SS energy: 0.464 (S_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: 341
Temperature: 1.150000
Total energy: -583.669741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.669741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.041068 (E_RNA)
where:
Base-Base interactions energy: -433.086
where: short stacking energy: -162.715
Base-Backbone interact. energy: 2.339
local terms energy: -153.294371
where:
bonds (distance) C4'-P energy: -19.423
bonds (distance) P-C4' energy: -28.658
flat angles C4'-P-C4' energy: -33.519
flat angles P-C4'-P energy: -27.478
tors. eta vs tors. theta energy: -44.217
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -564.215988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.215988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.082580 (E_RNA)
where:
Base-Base interactions energy: -412.446
where: short stacking energy: -155.458
Base-Backbone interact. energy: -0.798
local terms energy: -151.838726
where:
bonds (distance) C4'-P energy: -21.725
bonds (distance) P-C4' energy: -26.698
flat angles C4'-P-C4' energy: -31.994
flat angles P-C4'-P energy: -28.659
tors. eta vs tors. theta energy: -42.762
Dist. restrs. and SS energy: 0.867 (S_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: 341
Temperature: 1.250000
Total energy: -556.693988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.693988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.205469 (E_RNA)
where:
Base-Base interactions energy: -409.828
where: short stacking energy: -146.305
Base-Backbone interact. energy: -0.413
local terms energy: -146.964320
where:
bonds (distance) C4'-P energy: -34.339
bonds (distance) P-C4' energy: -24.935
flat angles C4'-P-C4' energy: -29.481
flat angles P-C4'-P energy: -17.878
tors. eta vs tors. theta energy: -40.332
Dist. restrs. and SS energy: 0.511 (S_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: 341
Temperature: 1.300000
Total energy: -535.063116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.063116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.395251 (E_RNA)
where:
Base-Base interactions energy: -393.236
where: short stacking energy: -140.862
Base-Backbone interact. energy: -1.203
local terms energy: -140.956417
where:
bonds (distance) C4'-P energy: -26.878
bonds (distance) P-C4' energy: -30.434
flat angles C4'-P-C4' energy: -24.506
flat angles P-C4'-P energy: -17.256
tors. eta vs tors. theta energy: -41.882
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -518.566348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.566348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.922233 (E_RNA)
where:
Base-Base interactions energy: -392.298
where: short stacking energy: -150.951
Base-Backbone interact. energy: 1.437
local terms energy: -129.060878
where:
bonds (distance) C4'-P energy: -16.953
bonds (distance) P-C4' energy: -27.174
flat angles C4'-P-C4' energy: -24.483
flat angles P-C4'-P energy: -17.664
tors. eta vs tors. theta energy: -42.787
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -641.053310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.053310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.316696 (E_RNA)
where:
Base-Base interactions energy: -464.543
where: short stacking energy: -179.930
Base-Backbone interact. energy: -0.122
local terms energy: -176.652239
where:
bonds (distance) C4'-P energy: -30.012
bonds (distance) P-C4' energy: -30.658
flat angles C4'-P-C4' energy: -34.634
flat angles P-C4'-P energy: -28.515
tors. eta vs tors. theta energy: -52.833
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -637.120383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.120383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.296434 (E_RNA)
where:
Base-Base interactions energy: -466.339
where: short stacking energy: -174.854
Base-Backbone interact. energy: -0.001
local terms energy: -170.955961
where:
bonds (distance) C4'-P energy: -27.286
bonds (distance) P-C4' energy: -27.067
flat angles C4'-P-C4' energy: -36.379
flat angles P-C4'-P energy: -26.168
tors. eta vs tors. theta energy: -54.056
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -617.728035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.728035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.920205 (E_RNA)
where:
Base-Base interactions energy: -458.327
where: short stacking energy: -175.157
Base-Backbone interact. energy: -0.294
local terms energy: -160.166661
where:
bonds (distance) C4'-P energy: -25.215
bonds (distance) P-C4' energy: -29.159
flat angles C4'-P-C4' energy: -32.840
flat angles P-C4'-P energy: -22.340
tors. eta vs tors. theta energy: -50.612
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -582.444679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.444679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.902633 (E_RNA)
where:
Base-Base interactions energy: -438.505
where: short stacking energy: -160.911
Base-Backbone interact. energy: 1.859
local terms energy: -146.257077
where:
bonds (distance) C4'-P energy: -24.836
bonds (distance) P-C4' energy: -25.974
flat angles C4'-P-C4' energy: -33.231
flat angles P-C4'-P energy: -18.543
tors. eta vs tors. theta energy: -43.674
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -625.141285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.141285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.522478 (E_RNA)
where:
Base-Base interactions energy: -453.673
where: short stacking energy: -173.144
Base-Backbone interact. energy: -0.000
local terms energy: -171.849340
where:
bonds (distance) C4'-P energy: -25.165
bonds (distance) P-C4' energy: -30.695
flat angles C4'-P-C4' energy: -37.486
flat angles P-C4'-P energy: -24.433
tors. eta vs tors. theta energy: -54.071
Dist. restrs. and SS energy: 0.381 (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: 6
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -570.690540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.690540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.203327 (E_RNA)
where:
Base-Base interactions energy: -426.455
where: short stacking energy: -159.041
Base-Backbone interact. energy: -0.543
local terms energy: -144.206063
where:
bonds (distance) C4'-P energy: -21.497
bonds (distance) P-C4' energy: -31.906
flat angles C4'-P-C4' energy: -31.714
flat angles P-C4'-P energy: -19.146
tors. eta vs tors. theta energy: -39.943
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -560.390286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.390286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.245623 (E_RNA)
where:
Base-Base interactions energy: -414.476
where: short stacking energy: -153.775
Base-Backbone interact. energy: -1.231
local terms energy: -145.538609
where:
bonds (distance) C4'-P energy: -28.427
bonds (distance) P-C4' energy: -27.780
flat angles C4'-P-C4' energy: -31.696
flat angles P-C4'-P energy: -19.067
tors. eta vs tors. theta energy: -38.569
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -536.168555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.168555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.647305 (E_RNA)
where:
Base-Base interactions energy: -400.574
where: short stacking energy: -146.060
Base-Backbone interact. energy: -0.239
local terms energy: -137.833725
where:
bonds (distance) C4'-P energy: -16.721
bonds (distance) P-C4' energy: -33.739
flat angles C4'-P-C4' energy: -27.297
flat angles P-C4'-P energy: -17.202
tors. eta vs tors. theta energy: -42.875
Dist. restrs. and SS energy: 2.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -534.975548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.975548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.365237 (E_RNA)
where:
Base-Base interactions energy: -401.759
where: short stacking energy: -146.392
Base-Backbone interact. energy: 2.375
local terms energy: -136.982110
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -27.729
flat angles C4'-P-C4' energy: -27.724
flat angles P-C4'-P energy: -12.780
tors. eta vs tors. theta energy: -42.291
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -528.825784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.825784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.821139 (E_RNA)
where:
Base-Base interactions energy: -395.703
where: short stacking energy: -140.240
Base-Backbone interact. energy: -1.084
local terms energy: -133.034918
where:
bonds (distance) C4'-P energy: -25.226
bonds (distance) P-C4' energy: -24.213
flat angles C4'-P-C4' energy: -27.035
flat angles P-C4'-P energy: -15.983
tors. eta vs tors. theta energy: -40.579
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -648.082947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.082947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.131318 (E_RNA)
where:
Base-Base interactions energy: -479.058
where: short stacking energy: -180.793
Base-Backbone interact. energy: -0.002
local terms energy: -169.596764
where:
bonds (distance) C4'-P energy: -28.413
bonds (distance) P-C4' energy: -29.469
flat angles C4'-P-C4' energy: -34.681
flat angles P-C4'-P energy: -24.677
tors. eta vs tors. theta energy: -52.357
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -632.480212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.480212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.834244 (E_RNA)
where:
Base-Base interactions energy: -466.417
where: short stacking energy: -182.726
Base-Backbone interact. energy: -0.004
local terms energy: -166.413204
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -25.580
flat angles C4'-P-C4' energy: -37.594
flat angles P-C4'-P energy: -26.425
tors. eta vs tors. theta energy: -51.545
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -628.448083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.448083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.556785 (E_RNA)
where:
Base-Base interactions energy: -462.226
where: short stacking energy: -172.313
Base-Backbone interact. energy: -0.014
local terms energy: -166.398644
where:
bonds (distance) C4'-P energy: -25.606
bonds (distance) P-C4' energy: -30.235
flat angles C4'-P-C4' energy: -34.049
flat angles P-C4'-P energy: -25.072
tors. eta vs tors. theta energy: -51.437
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -626.957177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.957177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.160590 (E_RNA)
where:
Base-Base interactions energy: -457.579
where: short stacking energy: -173.645
Base-Backbone interact. energy: -0.001
local terms energy: -169.581371
where:
bonds (distance) C4'-P energy: -26.216
bonds (distance) P-C4' energy: -33.226
flat angles C4'-P-C4' energy: -34.173
flat angles P-C4'-P energy: -24.735
tors. eta vs tors. theta energy: -51.231
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -581.714622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.714622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.657737 (E_RNA)
where:
Base-Base interactions energy: -425.604
where: short stacking energy: -158.859
Base-Backbone interact. energy: -1.582
local terms energy: -155.472364
where:
bonds (distance) C4'-P energy: -27.333
bonds (distance) P-C4' energy: -25.124
flat angles C4'-P-C4' energy: -32.149
flat angles P-C4'-P energy: -25.523
tors. eta vs tors. theta energy: -45.343
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -583.521780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.521780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.828614 (E_RNA)
where:
Base-Base interactions energy: -431.619
where: short stacking energy: -157.705
Base-Backbone interact. energy: 0.028
local terms energy: -152.835638
where:
bonds (distance) C4'-P energy: -31.031
bonds (distance) P-C4' energy: -24.582
flat angles C4'-P-C4' energy: -33.376
flat angles P-C4'-P energy: -19.422
tors. eta vs tors. theta energy: -44.425
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -565.646516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.646516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.348777 (E_RNA)
where:
Base-Base interactions energy: -415.585
where: short stacking energy: -156.357
Base-Backbone interact. energy: -1.384
local terms energy: -149.379770
where:
bonds (distance) C4'-P energy: -26.213
bonds (distance) P-C4' energy: -31.409
flat angles C4'-P-C4' energy: -29.897
flat angles P-C4'-P energy: -20.379
tors. eta vs tors. theta energy: -41.482
Dist. restrs. and SS energy: 0.702 (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: 10
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -550.770055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.770055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.323814 (E_RNA)
where:
Base-Base interactions energy: -421.642
where: short stacking energy: -152.576
Base-Backbone interact. energy: -0.094
local terms energy: -129.587383
where:
bonds (distance) C4'-P energy: -22.209
bonds (distance) P-C4' energy: -17.059
flat angles C4'-P-C4' energy: -28.067
flat angles P-C4'-P energy: -24.249
tors. eta vs tors. theta energy: -38.003
Dist. restrs. and SS energy: 0.554 (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: 3
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -552.379879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.379879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.118595 (E_RNA)
where:
Base-Base interactions energy: -413.492
where: short stacking energy: -149.422
Base-Backbone interact. energy: 0.182
local terms energy: -139.808302
where:
bonds (distance) C4'-P energy: -24.555
bonds (distance) P-C4' energy: -21.920
flat angles C4'-P-C4' energy: -31.635
flat angles P-C4'-P energy: -22.189
tors. eta vs tors. theta energy: -39.510
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -520.766128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.766128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.735467 (E_RNA)
where:
Base-Base interactions energy: -411.412
where: short stacking energy: -147.376
Base-Backbone interact. energy: -1.455
local terms energy: -108.868273
where:
bonds (distance) C4'-P energy: -16.311
bonds (distance) P-C4' energy: -23.706
flat angles C4'-P-C4' energy: -20.313
flat angles P-C4'-P energy: -12.165
tors. eta vs tors. theta energy: -36.373
Dist. restrs. and SS energy: 0.969 (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: 8
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -646.399342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.399342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.445011 (E_RNA)
where:
Base-Base interactions energy: -463.232
where: short stacking energy: -178.251
Base-Backbone interact. energy: -0.001
local terms energy: -183.212285
where:
bonds (distance) C4'-P energy: -33.618
bonds (distance) P-C4' energy: -30.979
flat angles C4'-P-C4' energy: -35.339
flat angles P-C4'-P energy: -29.572
tors. eta vs tors. theta energy: -53.705
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -631.111959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.111959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.419840 (E_RNA)
where:
Base-Base interactions energy: -464.621
where: short stacking energy: -178.582
Base-Backbone interact. energy: -0.001
local terms energy: -166.798094
where:
bonds (distance) C4'-P energy: -29.589
bonds (distance) P-C4' energy: -21.164
flat angles C4'-P-C4' energy: -34.773
flat angles P-C4'-P energy: -26.376
tors. eta vs tors. theta energy: -54.895
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -633.453910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.453910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.509880 (E_RNA)
where:
Base-Base interactions energy: -459.528
where: short stacking energy: -179.309
Base-Backbone interact. energy: -0.041
local terms energy: -173.941182
where:
bonds (distance) C4'-P energy: -24.538
bonds (distance) P-C4' energy: -32.947
flat angles C4'-P-C4' energy: -36.155
flat angles P-C4'-P energy: -27.591
tors. eta vs tors. theta energy: -52.710
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -609.746600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.746600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.956275 (E_RNA)
where:
Base-Base interactions energy: -450.327
where: short stacking energy: -168.013
Base-Backbone interact. energy: -0.389
local terms energy: -159.240478
where:
bonds (distance) C4'-P energy: -19.174
bonds (distance) P-C4' energy: -31.021
flat angles C4'-P-C4' energy: -31.927
flat angles P-C4'-P energy: -25.616
tors. eta vs tors. theta energy: -51.503
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -585.228848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.228848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.597744 (E_RNA)
where:
Base-Base interactions energy: -431.091
where: short stacking energy: -165.320
Base-Backbone interact. energy: 0.261
local terms energy: -154.767692
where:
bonds (distance) C4'-P energy: -31.617
bonds (distance) P-C4' energy: -32.125
flat angles C4'-P-C4' energy: -28.256
flat angles P-C4'-P energy: -21.146
tors. eta vs tors. theta energy: -41.623
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -584.028946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.028946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.525062 (E_RNA)
where:
Base-Base interactions energy: -436.868
where: short stacking energy: -157.464
Base-Backbone interact. energy: -0.858
local terms energy: -146.798771
where:
bonds (distance) C4'-P energy: -25.590
bonds (distance) P-C4' energy: -22.774
flat angles C4'-P-C4' energy: -32.472
flat angles P-C4'-P energy: -22.087
tors. eta vs tors. theta energy: -43.876
Dist. restrs. and SS energy: 0.496 (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: 6
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -567.417949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.417949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.627266 (E_RNA)
where:
Base-Base interactions energy: -423.288
where: short stacking energy: -154.645
Base-Backbone interact. energy: 1.923
local terms energy: -146.262143
where:
bonds (distance) C4'-P energy: -24.746
bonds (distance) P-C4' energy: -28.716
flat angles C4'-P-C4' energy: -27.345
flat angles P-C4'-P energy: -22.170
tors. eta vs tors. theta energy: -43.285
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -557.357656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.357656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.626976 (E_RNA)
where:
Base-Base interactions energy: -420.325
where: short stacking energy: -146.654
Base-Backbone interact. energy: -1.175
local terms energy: -136.126767
where:
bonds (distance) C4'-P energy: -22.285
bonds (distance) P-C4' energy: -19.895
flat angles C4'-P-C4' energy: -31.565
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -40.397
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -539.070711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.070711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.481350 (E_RNA)
where:
Base-Base interactions energy: -409.087
where: short stacking energy: -149.996
Base-Backbone interact. energy: 0.822
local terms energy: -133.163210
where:
bonds (distance) C4'-P energy: -26.355
bonds (distance) P-C4' energy: -22.772
flat angles C4'-P-C4' energy: -26.397
flat angles P-C4'-P energy: -13.370
tors. eta vs tors. theta energy: -44.269
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -539.627537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.627537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.100795 (E_RNA)
where:
Base-Base interactions energy: -400.934
where: short stacking energy: -150.696
Base-Backbone interact. energy: -1.216
local terms energy: -137.950424
where:
bonds (distance) C4'-P energy: -23.475
bonds (distance) P-C4' energy: -25.803
flat angles C4'-P-C4' energy: -23.888
flat angles P-C4'-P energy: -21.345
tors. eta vs tors. theta energy: -43.439
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -630.342684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.342684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.786956 (E_RNA)
where:
Base-Base interactions energy: -454.536
where: short stacking energy: -177.472
Base-Backbone interact. energy: -0.008
local terms energy: -176.242570
where:
bonds (distance) C4'-P energy: -28.663
bonds (distance) P-C4' energy: -35.493
flat angles C4'-P-C4' energy: -34.940
flat angles P-C4'-P energy: -24.130
tors. eta vs tors. theta energy: -53.017
Dist. restrs. and SS energy: 0.444 (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: 5
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -632.836430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.836430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.859472 (E_RNA)
where:
Base-Base interactions energy: -460.105
where: short stacking energy: -176.657
Base-Backbone interact. energy: -0.123
local terms energy: -172.631324
where:
bonds (distance) C4'-P energy: -31.117
bonds (distance) P-C4' energy: -29.027
flat angles C4'-P-C4' energy: -34.747
flat angles P-C4'-P energy: -26.080
tors. eta vs tors. theta energy: -51.661
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -629.301982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.301982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.596645 (E_RNA)
where:
Base-Base interactions energy: -458.410
where: short stacking energy: -178.590
Base-Backbone interact. energy: -0.002
local terms energy: -171.184298
where:
bonds (distance) C4'-P energy: -30.663
bonds (distance) P-C4' energy: -31.436
flat angles C4'-P-C4' energy: -31.532
flat angles P-C4'-P energy: -25.794
tors. eta vs tors. theta energy: -51.759
Dist. restrs. and SS energy: 0.295 (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: 7
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -598.207019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.207019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.964543 (E_RNA)
where:
Base-Base interactions energy: -441.713
where: short stacking energy: -160.305
Base-Backbone interact. energy: -0.457
local terms energy: -156.794575
where:
bonds (distance) C4'-P energy: -27.146
bonds (distance) P-C4' energy: -30.499
flat angles C4'-P-C4' energy: -33.196
flat angles P-C4'-P energy: -22.081
tors. eta vs tors. theta energy: -43.873
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -612.268897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.268897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.570682 (E_RNA)
where:
Base-Base interactions energy: -453.943
where: short stacking energy: -176.474
Base-Backbone interact. energy: -0.016
local terms energy: -158.610886
where:
bonds (distance) C4'-P energy: -25.975
bonds (distance) P-C4' energy: -23.741
flat angles C4'-P-C4' energy: -34.508
flat angles P-C4'-P energy: -23.362
tors. eta vs tors. theta energy: -51.024
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -579.553058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.553058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.864741 (E_RNA)
where:
Base-Base interactions energy: -430.376
where: short stacking energy: -160.987
Base-Backbone interact. energy: 0.832
local terms energy: -150.320039
where:
bonds (distance) C4'-P energy: -26.531
bonds (distance) P-C4' energy: -24.342
flat angles C4'-P-C4' energy: -33.566
flat angles P-C4'-P energy: -22.667
tors. eta vs tors. theta energy: -43.214
Dist. restrs. and SS energy: 0.312 (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: 6
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -566.395127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.395127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.938915 (E_RNA)
where:
Base-Base interactions energy: -422.060
where: short stacking energy: -158.647
Base-Backbone interact. energy: 0.667
local terms energy: -145.546503
where:
bonds (distance) C4'-P energy: -21.812
bonds (distance) P-C4' energy: -27.129
flat angles C4'-P-C4' energy: -31.684
flat angles P-C4'-P energy: -22.247
tors. eta vs tors. theta energy: -42.674
Dist. restrs. and SS energy: 0.544 (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: 10
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -549.095179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.095179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.530845 (E_RNA)
where:
Base-Base interactions energy: -420.964
where: short stacking energy: -157.329
Base-Backbone interact. energy: -0.879
local terms energy: -127.687650
where:
bonds (distance) C4'-P energy: -14.945
bonds (distance) P-C4' energy: -24.481
flat angles C4'-P-C4' energy: -30.723
flat angles P-C4'-P energy: -19.452
tors. eta vs tors. theta energy: -38.087
Dist. restrs. and SS energy: 0.436 (S_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: 345
Temperature: 1.300000
Total energy: -538.032728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.032728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.417847 (E_RNA)
where:
Base-Base interactions energy: -408.967
where: short stacking energy: -146.169
Base-Backbone interact. energy: -1.147
local terms energy: -128.303675
where:
bonds (distance) C4'-P energy: -18.738
bonds (distance) P-C4' energy: -19.208
flat angles C4'-P-C4' energy: -31.893
flat angles P-C4'-P energy: -16.698
tors. eta vs tors. theta energy: -41.767
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -521.002743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.002743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.832882 (E_RNA)
where:
Base-Base interactions energy: -392.581
where: short stacking energy: -151.281
Base-Backbone interact. energy: -0.901
local terms energy: -129.350480
where:
bonds (distance) C4'-P energy: -21.401
bonds (distance) P-C4' energy: -28.259
flat angles C4'-P-C4' energy: -23.467
flat angles P-C4'-P energy: -18.459
tors. eta vs tors. theta energy: -37.765
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -643.534719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.534719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.710199 (E_RNA)
where:
Base-Base interactions energy: -471.708
where: short stacking energy: -179.895
Base-Backbone interact. energy: -0.300
local terms energy: -171.702580
where:
bonds (distance) C4'-P energy: -26.482
bonds (distance) P-C4' energy: -33.210
flat angles C4'-P-C4' energy: -33.878
flat angles P-C4'-P energy: -24.465
tors. eta vs tors. theta energy: -53.667
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -635.461428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.461428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.622777 (E_RNA)
where:
Base-Base interactions energy: -463.747
where: short stacking energy: -177.234
Base-Backbone interact. energy: -0.280
local terms energy: -171.596280
where:
bonds (distance) C4'-P energy: -30.058
bonds (distance) P-C4' energy: -29.181
flat angles C4'-P-C4' energy: -35.330
flat angles P-C4'-P energy: -25.400
tors. eta vs tors. theta energy: -51.627
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -625.989908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.989908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.535438 (E_RNA)
where:
Base-Base interactions energy: -456.635
where: short stacking energy: -175.409
Base-Backbone interact. energy: -0.004
local terms energy: -169.896187
where:
bonds (distance) C4'-P energy: -33.249
bonds (distance) P-C4' energy: -22.258
flat angles C4'-P-C4' energy: -33.492
flat angles P-C4'-P energy: -27.779
tors. eta vs tors. theta energy: -53.119
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -581.842492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.842492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.142890 (E_RNA)
where:
Base-Base interactions energy: -423.606
where: short stacking energy: -159.074
Base-Backbone interact. energy: 0.652
local terms energy: -159.230592
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -30.150
flat angles C4'-P-C4' energy: -36.338
flat angles P-C4'-P energy: -24.761
tors. eta vs tors. theta energy: -42.880
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -607.266137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.266137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.556220 (E_RNA)
where:
Base-Base interactions energy: -451.172
where: short stacking energy: -171.679
Base-Backbone interact. energy: -0.021
local terms energy: -156.362272
where:
bonds (distance) C4'-P energy: -23.177
bonds (distance) P-C4' energy: -24.244
flat angles C4'-P-C4' energy: -31.232
flat angles P-C4'-P energy: -25.769
tors. eta vs tors. theta energy: -51.940
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -577.401814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.401814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.764553 (E_RNA)
where:
Base-Base interactions energy: -435.008
where: short stacking energy: -152.347
Base-Backbone interact. energy: 0.396
local terms energy: -143.152135
where:
bonds (distance) C4'-P energy: -22.556
bonds (distance) P-C4' energy: -27.956
flat angles C4'-P-C4' energy: -25.677
flat angles P-C4'-P energy: -24.104
tors. eta vs tors. theta energy: -42.859
Dist. restrs. and SS energy: 0.363 (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: 10
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -549.875600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.875600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.623807 (E_RNA)
where:
Base-Base interactions energy: -408.930
where: short stacking energy: -143.065
Base-Backbone interact. energy: -0.013
local terms energy: -142.681008
where:
bonds (distance) C4'-P energy: -21.285
bonds (distance) P-C4' energy: -25.903
flat angles C4'-P-C4' energy: -32.453
flat angles P-C4'-P energy: -21.543
tors. eta vs tors. theta energy: -41.497
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -542.401594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.401594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.553011 (E_RNA)
where:
Base-Base interactions energy: -409.151
where: short stacking energy: -149.358
Base-Backbone interact. energy: 1.256
local terms energy: -135.658034
where:
bonds (distance) C4'-P energy: -29.375
bonds (distance) P-C4' energy: -19.624
flat angles C4'-P-C4' energy: -30.949
flat angles P-C4'-P energy: -16.510
tors. eta vs tors. theta energy: -39.201
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -535.319356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.319356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.781528 (E_RNA)
where:
Base-Base interactions energy: -394.487
where: short stacking energy: -144.966
Base-Backbone interact. energy: 2.200
local terms energy: -147.494374
where:
bonds (distance) C4'-P energy: -23.206
bonds (distance) P-C4' energy: -28.771
flat angles C4'-P-C4' energy: -31.347
flat angles P-C4'-P energy: -24.820
tors. eta vs tors. theta energy: -39.351
Dist. restrs. and SS energy: 4.462 (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: 9
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -538.941209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.941209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.793491 (E_RNA)
where:
Base-Base interactions energy: -417.876
where: short stacking energy: -153.557
Base-Backbone interact. energy: 2.200
local terms energy: -124.116728
where:
bonds (distance) C4'-P energy: -23.082
bonds (distance) P-C4' energy: -20.864
flat angles C4'-P-C4' energy: -20.085
flat angles P-C4'-P energy: -15.509
tors. eta vs tors. theta energy: -44.577
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -634.300199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.300199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.377913 (E_RNA)
where:
Base-Base interactions energy: -459.865
where: short stacking energy: -172.707
Base-Backbone interact. energy: -0.015
local terms energy: -174.497231
where:
bonds (distance) C4'-P energy: -30.206
bonds (distance) P-C4' energy: -31.886
flat angles C4'-P-C4' energy: -34.198
flat angles P-C4'-P energy: -24.454
tors. eta vs tors. theta energy: -53.754
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -628.536234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.536234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.731212 (E_RNA)
where:
Base-Base interactions energy: -457.628
where: short stacking energy: -176.305
Base-Backbone interact. energy: -0.157
local terms energy: -170.946352
where:
bonds (distance) C4'-P energy: -27.627
bonds (distance) P-C4' energy: -30.575
flat angles C4'-P-C4' energy: -33.981
flat angles P-C4'-P energy: -27.633
tors. eta vs tors. theta energy: -51.129
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -627.909280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.909280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.032813 (E_RNA)
where:
Base-Base interactions energy: -458.977
where: short stacking energy: -175.785
Base-Backbone interact. energy: -0.000
local terms energy: -169.054930
where:
bonds (distance) C4'-P energy: -28.676
bonds (distance) P-C4' energy: -25.547
flat angles C4'-P-C4' energy: -34.119
flat angles P-C4'-P energy: -27.234
tors. eta vs tors. theta energy: -53.479
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -604.133375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.133375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.449142 (E_RNA)
where:
Base-Base interactions energy: -446.354
where: short stacking energy: -173.165
Base-Backbone interact. energy: -0.578
local terms energy: -157.517559
where:
bonds (distance) C4'-P energy: -26.754
bonds (distance) P-C4' energy: -26.668
flat angles C4'-P-C4' energy: -30.709
flat angles P-C4'-P energy: -21.960
tors. eta vs tors. theta energy: -51.426
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -579.609173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.609173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.066739 (E_RNA)
where:
Base-Base interactions energy: -428.648
where: short stacking energy: -157.901
Base-Backbone interact. energy: -1.454
local terms energy: -149.965094
where:
bonds (distance) C4'-P energy: -26.952
bonds (distance) P-C4' energy: -25.612
flat angles C4'-P-C4' energy: -33.020
flat angles P-C4'-P energy: -20.550
tors. eta vs tors. theta energy: -43.831
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -581.694566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.694566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.822683 (E_RNA)
where:
Base-Base interactions energy: -435.171
where: short stacking energy: -162.514
Base-Backbone interact. energy: 2.112
local terms energy: -148.763102
where:
bonds (distance) C4'-P energy: -21.680
bonds (distance) P-C4' energy: -33.972
flat angles C4'-P-C4' energy: -29.330
flat angles P-C4'-P energy: -21.036
tors. eta vs tors. theta energy: -42.744
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -563.907106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.907106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.338121 (E_RNA)
where:
Base-Base interactions energy: -414.292
where: short stacking energy: -149.259
Base-Backbone interact. energy: -0.063
local terms energy: -149.983373
where:
bonds (distance) C4'-P energy: -24.009
bonds (distance) P-C4' energy: -24.255
flat angles C4'-P-C4' energy: -30.055
flat angles P-C4'-P energy: -26.343
tors. eta vs tors. theta energy: -45.321
Dist. restrs. and SS energy: 0.431 (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: 347
Temperature: 1.250000
Total energy: -540.980635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.980635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.931839 (E_RNA)
where:
Base-Base interactions energy: -399.275
where: short stacking energy: -147.828
Base-Backbone interact. energy: 1.032
local terms energy: -144.689108
where:
bonds (distance) C4'-P energy: -29.445
bonds (distance) P-C4' energy: -26.463
flat angles C4'-P-C4' energy: -26.139
flat angles P-C4'-P energy: -20.363
tors. eta vs tors. theta energy: -42.278
Dist. restrs. and SS energy: 1.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -540.406831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.406831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.493590 (E_RNA)
where:
Base-Base interactions energy: -407.363
where: short stacking energy: -152.164
Base-Backbone interact. energy: -0.216
local terms energy: -133.914957
where:
bonds (distance) C4'-P energy: -27.138
bonds (distance) P-C4' energy: -19.582
flat angles C4'-P-C4' energy: -27.414
flat angles P-C4'-P energy: -19.363
tors. eta vs tors. theta energy: -40.418
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -547.946045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.946045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.912551 (E_RNA)
where:
Base-Base interactions energy: -404.359
where: short stacking energy: -151.455
Base-Backbone interact. energy: 0.588
local terms energy: -147.705267
where:
bonds (distance) C4'-P energy: -28.016
bonds (distance) P-C4' energy: -29.894
flat angles C4'-P-C4' energy: -24.993
flat angles P-C4'-P energy: -20.856
tors. eta vs tors. theta energy: -43.946
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.563 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -633.510738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.510738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.678772 (E_RNA)
where:
Base-Base interactions energy: -461.435
where: short stacking energy: -179.151
Base-Backbone interact. energy: 0.828
local terms energy: -173.071809
where:
bonds (distance) C4'-P energy: -30.749
bonds (distance) P-C4' energy: -30.094
flat angles C4'-P-C4' energy: -33.264
flat angles P-C4'-P energy: -26.277
tors. eta vs tors. theta energy: -52.688
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -632.534663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.534663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.563681 (E_RNA)
where:
Base-Base interactions energy: -464.514
where: short stacking energy: -173.037
Base-Backbone interact. energy: -0.214
local terms energy: -167.945595
where:
bonds (distance) C4'-P energy: -26.470
bonds (distance) P-C4' energy: -31.679
flat angles C4'-P-C4' energy: -33.821
flat angles P-C4'-P energy: -23.015
tors. eta vs tors. theta energy: -52.961
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -622.439968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.439968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.506343 (E_RNA)
where:
Base-Base interactions energy: -457.786
where: short stacking energy: -171.232
Base-Backbone interact. energy: -0.001
local terms energy: -164.719715
where:
bonds (distance) C4'-P energy: -24.406
bonds (distance) P-C4' energy: -29.024
flat angles C4'-P-C4' energy: -32.136
flat angles P-C4'-P energy: -27.163
tors. eta vs tors. theta energy: -51.991
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -615.839786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.839786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.955965 (E_RNA)
where:
Base-Base interactions energy: -453.239
where: short stacking energy: -174.020
Base-Backbone interact. energy: -0.002
local terms energy: -162.714807
where:
bonds (distance) C4'-P energy: -25.640
bonds (distance) P-C4' energy: -32.336
flat angles C4'-P-C4' energy: -32.219
flat angles P-C4'-P energy: -20.614
tors. eta vs tors. theta energy: -51.906
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -592.706583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.706583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.315788 (E_RNA)
where:
Base-Base interactions energy: -432.200
where: short stacking energy: -160.576
Base-Backbone interact. energy: 2.208
local terms energy: -163.323292
where:
bonds (distance) C4'-P energy: -28.041
bonds (distance) P-C4' energy: -33.805
flat angles C4'-P-C4' energy: -37.199
flat angles P-C4'-P energy: -20.166
tors. eta vs tors. theta energy: -44.111
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -572.071967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.071967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.348355 (E_RNA)
where:
Base-Base interactions energy: -430.057
where: short stacking energy: -155.678
Base-Backbone interact. energy: 1.660
local terms energy: -143.951309
where:
bonds (distance) C4'-P energy: -26.933
bonds (distance) P-C4' energy: -24.835
flat angles C4'-P-C4' energy: -30.754
flat angles P-C4'-P energy: -19.597
tors. eta vs tors. theta energy: -41.833
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -561.573235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.573235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.772133 (E_RNA)
where:
Base-Base interactions energy: -426.343
where: short stacking energy: -152.071
Base-Backbone interact. energy: 0.158
local terms energy: -135.587240
where:
bonds (distance) C4'-P energy: -16.869
bonds (distance) P-C4' energy: -24.057
flat angles C4'-P-C4' energy: -33.751
flat angles P-C4'-P energy: -17.854
tors. eta vs tors. theta energy: -43.056
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -531.991448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.991448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.329284 (E_RNA)
where:
Base-Base interactions energy: -395.968
where: short stacking energy: -145.087
Base-Backbone interact. energy: -1.254
local terms energy: -136.107794
where:
bonds (distance) C4'-P energy: -19.510
bonds (distance) P-C4' energy: -25.953
flat angles C4'-P-C4' energy: -29.070
flat angles P-C4'-P energy: -20.582
tors. eta vs tors. theta energy: -40.993
Dist. restrs. and SS energy: 1.338 (S_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: 348
Temperature: 1.300000
Total energy: -544.139285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.139285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.916700 (E_RNA)
where:
Base-Base interactions energy: -407.621
where: short stacking energy: -150.400
Base-Backbone interact. energy: 2.068
local terms energy: -139.363289
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -27.552
flat angles C4'-P-C4' energy: -26.673
flat angles P-C4'-P energy: -16.475
tors. eta vs tors. theta energy: -41.459
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -546.910638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.910638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.528984 (E_RNA)
where:
Base-Base interactions energy: -394.814
where: short stacking energy: -143.680
Base-Backbone interact. energy: -0.215
local terms energy: -152.499688
where:
bonds (distance) C4'-P energy: -32.415
bonds (distance) P-C4' energy: -27.971
flat angles C4'-P-C4' energy: -30.270
flat angles P-C4'-P energy: -18.230
tors. eta vs tors. theta energy: -43.614
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -639.898475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.898475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.159837 (E_RNA)
where:
Base-Base interactions energy: -463.191
where: short stacking energy: -177.533
Base-Backbone interact. energy: -0.012
local terms energy: -176.956862
where:
bonds (distance) C4'-P energy: -30.511
bonds (distance) P-C4' energy: -28.863
flat angles C4'-P-C4' energy: -37.168
flat angles P-C4'-P energy: -26.811
tors. eta vs tors. theta energy: -53.603
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -642.958430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.958430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.225071 (E_RNA)
where:
Base-Base interactions energy: -466.134
where: short stacking energy: -176.766
Base-Backbone interact. energy: -0.000
local terms energy: -177.090240
where:
bonds (distance) C4'-P energy: -28.243
bonds (distance) P-C4' energy: -35.480
flat angles C4'-P-C4' energy: -30.828
flat angles P-C4'-P energy: -26.973
tors. eta vs tors. theta energy: -55.565
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -619.344904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.344904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.695639 (E_RNA)
where:
Base-Base interactions energy: -447.169
where: short stacking energy: -173.328
Base-Backbone interact. energy: -0.173
local terms energy: -172.353643
where:
bonds (distance) C4'-P energy: -33.084
bonds (distance) P-C4' energy: -34.517
flat angles C4'-P-C4' energy: -29.037
flat angles P-C4'-P energy: -28.270
tors. eta vs tors. theta energy: -47.447
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -626.001780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.001780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.109275 (E_RNA)
where:
Base-Base interactions energy: -463.792
where: short stacking energy: -176.421
Base-Backbone interact. energy: -0.041
local terms energy: -162.276360
where:
bonds (distance) C4'-P energy: -26.071
bonds (distance) P-C4' energy: -31.187
flat angles C4'-P-C4' energy: -31.149
flat angles P-C4'-P energy: -24.720
tors. eta vs tors. theta energy: -49.150
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -579.831098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.831098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.210283 (E_RNA)
where:
Base-Base interactions energy: -433.259
where: short stacking energy: -160.817
Base-Backbone interact. energy: -0.386
local terms energy: -146.564982
where:
bonds (distance) C4'-P energy: -29.344
bonds (distance) P-C4' energy: -27.469
flat angles C4'-P-C4' energy: -29.439
flat angles P-C4'-P energy: -15.270
tors. eta vs tors. theta energy: -45.043
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -576.259451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.259451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.878941 (E_RNA)
where:
Base-Base interactions energy: -433.916
where: short stacking energy: -161.533
Base-Backbone interact. energy: 1.358
local terms energy: -144.321622
where:
bonds (distance) C4'-P energy: -20.739
bonds (distance) P-C4' energy: -23.114
flat angles C4'-P-C4' energy: -32.133
flat angles P-C4'-P energy: -24.397
tors. eta vs tors. theta energy: -43.939
Dist. restrs. and SS energy: 0.619 (S_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: 349
Temperature: 1.200000
Total energy: -554.988592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.988592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.855240 (E_RNA)
where:
Base-Base interactions energy: -416.588
where: short stacking energy: -152.939
Base-Backbone interact. energy: -0.484
local terms energy: -138.783078
where:
bonds (distance) C4'-P energy: -18.195
bonds (distance) P-C4' energy: -25.859
flat angles C4'-P-C4' energy: -29.042
flat angles P-C4'-P energy: -25.089
tors. eta vs tors. theta energy: -40.598
Dist. restrs. and SS energy: 0.867 (S_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: 349
Temperature: 1.250000
Total energy: -560.020450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.020450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.611430 (E_RNA)
where:
Base-Base interactions energy: -416.106
where: short stacking energy: -153.425
Base-Backbone interact. energy: 0.681
local terms energy: -145.186664
where:
bonds (distance) C4'-P energy: -19.583
bonds (distance) P-C4' energy: -30.884
flat angles C4'-P-C4' energy: -29.365
flat angles P-C4'-P energy: -24.683
tors. eta vs tors. theta energy: -40.672
Dist. restrs. and SS energy: 0.591 (S_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: 349
Temperature: 1.300000
Total energy: -535.103611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.103611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.478039 (E_RNA)
where:
Base-Base interactions energy: -404.902
where: short stacking energy: -151.343
Base-Backbone interact. energy: 1.135
local terms energy: -131.722999
where:
bonds (distance) C4'-P energy: -16.186
bonds (distance) P-C4' energy: -23.106
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -22.146
tors. eta vs tors. theta energy: -39.604
Dist. restrs. and SS energy: 0.374 (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: 9
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -512.648895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.648895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.276609 (E_RNA)
where:
Base-Base interactions energy: -386.537
where: short stacking energy: -140.684
Base-Backbone interact. energy: -0.387
local terms energy: -126.352593
where:
bonds (distance) C4'-P energy: -21.484
bonds (distance) P-C4' energy: -21.331
flat angles C4'-P-C4' energy: -30.322
flat angles P-C4'-P energy: -9.998
tors. eta vs tors. theta energy: -43.218
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -643.499771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.499771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.828877 (E_RNA)
where:
Base-Base interactions energy: -464.958
where: short stacking energy: -178.347
Base-Backbone interact. energy: -0.001
local terms energy: -178.869835
where:
bonds (distance) C4'-P energy: -28.162
bonds (distance) P-C4' energy: -33.634
flat angles C4'-P-C4' energy: -35.371
flat angles P-C4'-P energy: -27.624
tors. eta vs tors. theta energy: -54.080
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -634.881047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.881047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.189462 (E_RNA)
where:
Base-Base interactions energy: -455.932
where: short stacking energy: -173.774
Base-Backbone interact. energy: -0.001
local terms energy: -179.256147
where:
bonds (distance) C4'-P energy: -30.356
bonds (distance) P-C4' energy: -31.951
flat angles C4'-P-C4' energy: -34.826
flat angles P-C4'-P energy: -27.548
tors. eta vs tors. theta energy: -54.575
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -624.314302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.314302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.655799 (E_RNA)
where:
Base-Base interactions energy: -462.037
where: short stacking energy: -180.240
Base-Backbone interact. energy: -0.244
local terms energy: -162.374397
where:
bonds (distance) C4'-P energy: -21.947
bonds (distance) P-C4' energy: -32.241
flat angles C4'-P-C4' energy: -32.954
flat angles P-C4'-P energy: -23.105
tors. eta vs tors. theta energy: -52.127
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -614.399477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.399477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.026852 (E_RNA)
where:
Base-Base interactions energy: -453.139
where: short stacking energy: -171.322
Base-Backbone interact. energy: -0.002
local terms energy: -162.385040
where:
bonds (distance) C4'-P energy: -30.747
bonds (distance) P-C4' energy: -25.981
flat angles C4'-P-C4' energy: -31.799
flat angles P-C4'-P energy: -22.661
tors. eta vs tors. theta energy: -51.197
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -583.604413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.604413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.425323 (E_RNA)
where:
Base-Base interactions energy: -428.894
where: short stacking energy: -156.980
Base-Backbone interact. energy: -1.306
local terms energy: -154.224763
where:
bonds (distance) C4'-P energy: -23.552
bonds (distance) P-C4' energy: -29.404
flat angles C4'-P-C4' energy: -33.446
flat angles P-C4'-P energy: -24.652
tors. eta vs tors. theta energy: -43.169
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -568.714035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.714035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.510666 (E_RNA)
where:
Base-Base interactions energy: -419.987
where: short stacking energy: -153.594
Base-Backbone interact. energy: 1.484
local terms energy: -151.099320
where:
bonds (distance) C4'-P energy: -26.579
bonds (distance) P-C4' energy: -30.232
flat angles C4'-P-C4' energy: -30.023
flat angles P-C4'-P energy: -19.936
tors. eta vs tors. theta energy: -44.329
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -559.785830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.785830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.083122 (E_RNA)
where:
Base-Base interactions energy: -414.046
where: short stacking energy: -156.017
Base-Backbone interact. energy: -0.173
local terms energy: -146.864732
where:
bonds (distance) C4'-P energy: -17.029
bonds (distance) P-C4' energy: -28.537
flat angles C4'-P-C4' energy: -34.514
flat angles P-C4'-P energy: -21.627
tors. eta vs tors. theta energy: -45.158
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -563.446460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.446460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.203998 (E_RNA)
where:
Base-Base interactions energy: -421.979
where: short stacking energy: -154.255
Base-Backbone interact. energy: -0.745
local terms energy: -141.480403
where:
bonds (distance) C4'-P energy: -23.206
bonds (distance) P-C4' energy: -27.291
flat angles C4'-P-C4' energy: -33.281
flat angles P-C4'-P energy: -16.225
tors. eta vs tors. theta energy: -41.478
Dist. restrs. and SS energy: 0.758 (S_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: 350
Temperature: 1.300000
Total energy: -528.294663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.294663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.604159 (E_RNA)
where:
Base-Base interactions energy: -399.679
where: short stacking energy: -143.283
Base-Backbone interact. energy: 1.351
local terms energy: -130.276065
where:
bonds (distance) C4'-P energy: -23.337
bonds (distance) P-C4' energy: -19.868
flat angles C4'-P-C4' energy: -26.319
flat angles P-C4'-P energy: -17.703
tors. eta vs tors. theta energy: -43.050
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -510.177935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.177935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.303405 (E_RNA)
where:
Base-Base interactions energy: -377.188
where: short stacking energy: -146.394
Base-Backbone interact. energy: -0.050
local terms energy: -135.064963
where:
bonds (distance) C4'-P energy: -24.517
bonds (distance) P-C4' energy: -25.522
flat angles C4'-P-C4' energy: -27.433
flat angles P-C4'-P energy: -18.633
tors. eta vs tors. theta energy: -38.961
Dist. restrs. and SS energy: 2.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -640.848894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.848894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.315620 (E_RNA)
where:
Base-Base interactions energy: -471.461
where: short stacking energy: -185.166
Base-Backbone interact. energy: -0.000
local terms energy: -169.969820
where:
bonds (distance) C4'-P energy: -22.196
bonds (distance) P-C4' energy: -30.390
flat angles C4'-P-C4' energy: -36.324
flat angles P-C4'-P energy: -27.444
tors. eta vs tors. theta energy: -53.616
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -634.876748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.876748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.992728 (E_RNA)
where:
Base-Base interactions energy: -460.323
where: short stacking energy: -176.466
Base-Backbone interact. energy: -0.156
local terms energy: -175.092030
where:
bonds (distance) C4'-P energy: -28.612
bonds (distance) P-C4' energy: -30.415
flat angles C4'-P-C4' energy: -36.882
flat angles P-C4'-P energy: -25.566
tors. eta vs tors. theta energy: -53.617
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -626.171428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.171428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.576924 (E_RNA)
where:
Base-Base interactions energy: -458.658
where: short stacking energy: -173.258
Base-Backbone interact. energy: -0.001
local terms energy: -167.917563
where:
bonds (distance) C4'-P energy: -25.539
bonds (distance) P-C4' energy: -34.469
flat angles C4'-P-C4' energy: -33.196
flat angles P-C4'-P energy: -24.034
tors. eta vs tors. theta energy: -50.679
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -623.227128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.227128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.387143 (E_RNA)
where:
Base-Base interactions energy: -455.309
where: short stacking energy: -171.196
Base-Backbone interact. energy: -0.002
local terms energy: -168.511703
where:
bonds (distance) C4'-P energy: -27.553
bonds (distance) P-C4' energy: -30.993
flat angles C4'-P-C4' energy: -35.271
flat angles P-C4'-P energy: -23.017
tors. eta vs tors. theta energy: -51.677
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -579.683318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.683318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.041190 (E_RNA)
where:
Base-Base interactions energy: -424.593
where: short stacking energy: -157.657
Base-Backbone interact. energy: -0.266
local terms energy: -155.182367
where:
bonds (distance) C4'-P energy: -31.009
bonds (distance) P-C4' energy: -29.388
flat angles C4'-P-C4' energy: -28.420
flat angles P-C4'-P energy: -22.745
tors. eta vs tors. theta energy: -43.621
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -573.419933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.419933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.122330 (E_RNA)
where:
Base-Base interactions energy: -422.405
where: short stacking energy: -153.917
Base-Backbone interact. energy: -0.529
local terms energy: -151.187898
where:
bonds (distance) C4'-P energy: -27.459
bonds (distance) P-C4' energy: -25.628
flat angles C4'-P-C4' energy: -32.662
flat angles P-C4'-P energy: -23.490
tors. eta vs tors. theta energy: -41.949
Dist. restrs. and SS energy: 0.702 (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: 10
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -563.029364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.029364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.669723 (E_RNA)
where:
Base-Base interactions energy: -428.854
where: short stacking energy: -158.782
Base-Backbone interact. energy: 0.094
local terms energy: -136.367773
where:
bonds (distance) C4'-P energy: -19.351
bonds (distance) P-C4' energy: -24.891
flat angles C4'-P-C4' energy: -30.554
flat angles P-C4'-P energy: -19.224
tors. eta vs tors. theta energy: -42.348
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -545.146019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.146019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.240123 (E_RNA)
where:
Base-Base interactions energy: -418.718
where: short stacking energy: -153.344
Base-Backbone interact. energy: -0.357
local terms energy: -127.165137
where:
bonds (distance) C4'-P energy: -23.277
bonds (distance) P-C4' energy: -20.562
flat angles C4'-P-C4' energy: -24.287
flat angles P-C4'-P energy: -19.295
tors. eta vs tors. theta energy: -39.744
Dist. restrs. and SS energy: 1.094 (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: 7
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -543.477167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.477167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.920569 (E_RNA)
where:
Base-Base interactions energy: -412.577
where: short stacking energy: -149.245
Base-Backbone interact. energy: -0.052
local terms energy: -131.291000
where:
bonds (distance) C4'-P energy: -20.715
bonds (distance) P-C4' energy: -26.282
flat angles C4'-P-C4' energy: -31.575
flat angles P-C4'-P energy: -12.496
tors. eta vs tors. theta energy: -40.223
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -523.530212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.530212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.660940 (E_RNA)
where:
Base-Base interactions energy: -400.369
where: short stacking energy: -153.062
Base-Backbone interact. energy: 1.674
local terms energy: -127.114996
where:
bonds (distance) C4'-P energy: -17.645
bonds (distance) P-C4' energy: -17.953
flat angles C4'-P-C4' energy: -33.618
flat angles P-C4'-P energy: -16.760
tors. eta vs tors. theta energy: -41.138
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -634.933448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.933448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.140820 (E_RNA)
where:
Base-Base interactions energy: -465.554
where: short stacking energy: -181.360
Base-Backbone interact. energy: -0.041
local terms energy: -170.908179
where:
bonds (distance) C4'-P energy: -30.392
bonds (distance) P-C4' energy: -31.039
flat angles C4'-P-C4' energy: -33.367
flat angles P-C4'-P energy: -23.953
tors. eta vs tors. theta energy: -52.158
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -630.598061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.598061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.885842 (E_RNA)
where:
Base-Base interactions energy: -462.100
where: short stacking energy: -175.446
Base-Backbone interact. energy: -0.002
local terms energy: -168.783878
where:
bonds (distance) C4'-P energy: -26.162
bonds (distance) P-C4' energy: -25.864
flat angles C4'-P-C4' energy: -37.449
flat angles P-C4'-P energy: -26.041
tors. eta vs tors. theta energy: -53.268
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -626.958155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.958155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.279901 (E_RNA)
where:
Base-Base interactions energy: -458.056
where: short stacking energy: -173.207
Base-Backbone interact. energy: -0.002
local terms energy: -169.221577
where:
bonds (distance) C4'-P energy: -31.843
bonds (distance) P-C4' energy: -25.927
flat angles C4'-P-C4' energy: -31.066
flat angles P-C4'-P energy: -29.230
tors. eta vs tors. theta energy: -51.157
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -615.412579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.412579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.578831 (E_RNA)
where:
Base-Base interactions energy: -454.736
where: short stacking energy: -174.312
Base-Backbone interact. energy: -0.701
local terms energy: -160.827118
where:
bonds (distance) C4'-P energy: -28.561
bonds (distance) P-C4' energy: -26.743
flat angles C4'-P-C4' energy: -28.408
flat angles P-C4'-P energy: -26.446
tors. eta vs tors. theta energy: -50.669
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -576.688876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.688876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.329409 (E_RNA)
where:
Base-Base interactions energy: -433.356
where: short stacking energy: -158.752
Base-Backbone interact. energy: 2.049
local terms energy: -146.022266
where:
bonds (distance) C4'-P energy: -24.326
bonds (distance) P-C4' energy: -29.217
flat angles C4'-P-C4' energy: -28.338
flat angles P-C4'-P energy: -21.260
tors. eta vs tors. theta energy: -42.881
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -569.840066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.840066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.284812 (E_RNA)
where:
Base-Base interactions energy: -425.143
where: short stacking energy: -151.769
Base-Backbone interact. energy: -1.063
local terms energy: -144.079308
where:
bonds (distance) C4'-P energy: -28.039
bonds (distance) P-C4' energy: -17.928
flat angles C4'-P-C4' energy: -29.805
flat angles P-C4'-P energy: -23.815
tors. eta vs tors. theta energy: -44.492
Dist. restrs. and SS energy: 0.445 (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: 10
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -566.094375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.094375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.211569 (E_RNA)
where:
Base-Base interactions energy: -423.950
where: short stacking energy: -153.770
Base-Backbone interact. energy: 0.230
local terms energy: -144.184976
where:
bonds (distance) C4'-P energy: -24.645
bonds (distance) P-C4' energy: -21.227
flat angles C4'-P-C4' energy: -32.133
flat angles P-C4'-P energy: -24.054
tors. eta vs tors. theta energy: -42.127
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -548.208005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.208005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.639489 (E_RNA)
where:
Base-Base interactions energy: -420.981
where: short stacking energy: -151.356
Base-Backbone interact. energy: -0.724
local terms energy: -127.278081
where:
bonds (distance) C4'-P energy: -17.800
bonds (distance) P-C4' energy: -23.238
flat angles C4'-P-C4' energy: -28.289
flat angles P-C4'-P energy: -20.853
tors. eta vs tors. theta energy: -37.099
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -534.358002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.358002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.631900 (E_RNA)
where:
Base-Base interactions energy: -403.597
where: short stacking energy: -151.435
Base-Backbone interact. energy: -0.365
local terms energy: -131.778479
where:
bonds (distance) C4'-P energy: -17.964
bonds (distance) P-C4' energy: -20.020
flat angles C4'-P-C4' energy: -35.450
flat angles P-C4'-P energy: -16.866
tors. eta vs tors. theta energy: -41.478
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -505.341035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.341035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.719221 (E_RNA)
where:
Base-Base interactions energy: -375.643
where: short stacking energy: -140.920
Base-Backbone interact. energy: -0.060
local terms energy: -131.015752
where:
bonds (distance) C4'-P energy: -25.404
bonds (distance) P-C4' energy: -24.122
flat angles C4'-P-C4' energy: -26.604
flat angles P-C4'-P energy: -17.089
tors. eta vs tors. theta energy: -37.796
Dist. restrs. and SS energy: 1.378 (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: 8
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -642.455654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.455654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.586401 (E_RNA)
where:
Base-Base interactions energy: -473.569
where: short stacking energy: -180.625
Base-Backbone interact. energy: -0.001
local terms energy: -169.017173
where:
bonds (distance) C4'-P energy: -26.772
bonds (distance) P-C4' energy: -33.644
flat angles C4'-P-C4' energy: -33.188
flat angles P-C4'-P energy: -22.675
tors. eta vs tors. theta energy: -52.739
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -632.345582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.345582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.922386 (E_RNA)
where:
Base-Base interactions energy: -453.679
where: short stacking energy: -174.027
Base-Backbone interact. energy: -0.283
local terms energy: -178.960657
where:
bonds (distance) C4'-P energy: -32.616
bonds (distance) P-C4' energy: -35.500
flat angles C4'-P-C4' energy: -35.161
flat angles P-C4'-P energy: -24.612
tors. eta vs tors. theta energy: -51.071
Dist. restrs. and SS energy: 0.577 (S_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: 353
Temperature: 1.000000
Total energy: -620.839793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.839793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.203691 (E_RNA)
where:
Base-Base interactions energy: -465.213
where: short stacking energy: -173.813
Base-Backbone interact. energy: -0.003
local terms energy: -156.033282
where:
bonds (distance) C4'-P energy: -23.397
bonds (distance) P-C4' energy: -25.472
flat angles C4'-P-C4' energy: -30.058
flat angles P-C4'-P energy: -24.444
tors. eta vs tors. theta energy: -52.663
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -600.260142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.260142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.327500 (E_RNA)
where:
Base-Base interactions energy: -449.896
where: short stacking energy: -172.758
Base-Backbone interact. energy: -0.052
local terms energy: -150.378519
where:
bonds (distance) C4'-P energy: -19.766
bonds (distance) P-C4' energy: -27.192
flat angles C4'-P-C4' energy: -27.601
flat angles P-C4'-P energy: -25.413
tors. eta vs tors. theta energy: -50.406
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -591.119920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.119920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.257050 (E_RNA)
where:
Base-Base interactions energy: -443.094
where: short stacking energy: -167.917
Base-Backbone interact. energy: 1.217
local terms energy: -149.379786
where:
bonds (distance) C4'-P energy: -24.168
bonds (distance) P-C4' energy: -27.769
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -25.436
tors. eta vs tors. theta energy: -42.728
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -575.663760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.663760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.560745 (E_RNA)
where:
Base-Base interactions energy: -430.099
where: short stacking energy: -154.996
Base-Backbone interact. energy: 1.546
local terms energy: -150.747093
where:
bonds (distance) C4'-P energy: -21.931
bonds (distance) P-C4' energy: -30.902
flat angles C4'-P-C4' energy: -32.976
flat angles P-C4'-P energy: -20.681
tors. eta vs tors. theta energy: -44.257
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.739 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -568.143643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.143643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.414428 (E_RNA)
where:
Base-Base interactions energy: -431.458
where: short stacking energy: -151.857
Base-Backbone interact. energy: -0.790
local terms energy: -136.166322
where:
bonds (distance) C4'-P energy: -12.636
bonds (distance) P-C4' energy: -23.032
flat angles C4'-P-C4' energy: -36.092
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -42.159
Dist. restrs. and SS energy: 0.271 (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: 3
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -537.327270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.327270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.059703 (E_RNA)
where:
Base-Base interactions energy: -385.731
where: short stacking energy: -145.081
Base-Backbone interact. energy: -0.316
local terms energy: -152.107892
where:
bonds (distance) C4'-P energy: -28.131
bonds (distance) P-C4' energy: -26.760
flat angles C4'-P-C4' energy: -31.340
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -41.687
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -544.926128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.926128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.422205 (E_RNA)
where:
Base-Base interactions energy: -411.760
where: short stacking energy: -151.543
Base-Backbone interact. energy: -1.173
local terms energy: -132.489945
where:
bonds (distance) C4'-P energy: -27.523
bonds (distance) P-C4' energy: -23.432
flat angles C4'-P-C4' energy: -26.819
flat angles P-C4'-P energy: -13.421
tors. eta vs tors. theta energy: -41.294
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -502.940008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.940008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.352196 (E_RNA)
where:
Base-Base interactions energy: -392.241
where: short stacking energy: -149.000
Base-Backbone interact. energy: -0.360
local terms energy: -113.751096
where:
bonds (distance) C4'-P energy: -15.325
bonds (distance) P-C4' energy: -15.155
flat angles C4'-P-C4' energy: -27.931
flat angles P-C4'-P energy: -15.246
tors. eta vs tors. theta energy: -40.094
Dist. restrs. and SS energy: 3.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -639.335100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.335100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.397862 (E_RNA)
where:
Base-Base interactions energy: -460.020
where: short stacking energy: -180.718
Base-Backbone interact. energy: -0.000
local terms energy: -179.377297
where:
bonds (distance) C4'-P energy: -31.949
bonds (distance) P-C4' energy: -32.220
flat angles C4'-P-C4' energy: -35.510
flat angles P-C4'-P energy: -26.350
tors. eta vs tors. theta energy: -53.347
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -631.908511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.908511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.963614 (E_RNA)
where:
Base-Base interactions energy: -469.036
where: short stacking energy: -176.055
Base-Backbone interact. energy: -0.043
local terms energy: -162.884971
where:
bonds (distance) C4'-P energy: -27.321
bonds (distance) P-C4' energy: -31.551
flat angles C4'-P-C4' energy: -32.555
flat angles P-C4'-P energy: -20.886
tors. eta vs tors. theta energy: -50.573
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -611.604611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.604611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.911008 (E_RNA)
where:
Base-Base interactions energy: -446.549
where: short stacking energy: -174.433
Base-Backbone interact. energy: -0.001
local terms energy: -165.360415
where:
bonds (distance) C4'-P energy: -30.584
bonds (distance) P-C4' energy: -27.004
flat angles C4'-P-C4' energy: -31.550
flat angles P-C4'-P energy: -23.704
tors. eta vs tors. theta energy: -52.519
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -618.332355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.332355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.649686 (E_RNA)
where:
Base-Base interactions energy: -451.693
where: short stacking energy: -177.899
Base-Backbone interact. energy: -0.002
local terms energy: -166.954660
where:
bonds (distance) C4'-P energy: -31.081
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -33.161
flat angles P-C4'-P energy: -21.922
tors. eta vs tors. theta energy: -51.437
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -575.661905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.661905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.041063 (E_RNA)
where:
Base-Base interactions energy: -423.518
where: short stacking energy: -153.030
Base-Backbone interact. energy: 0.016
local terms energy: -152.587719
where:
bonds (distance) C4'-P energy: -29.786
bonds (distance) P-C4' energy: -21.302
flat angles C4'-P-C4' energy: -33.568
flat angles P-C4'-P energy: -24.807
tors. eta vs tors. theta energy: -43.124
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -570.428947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.428947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.092185 (E_RNA)
where:
Base-Base interactions energy: -423.493
where: short stacking energy: -152.322
Base-Backbone interact. energy: 1.168
local terms energy: -148.767839
where:
bonds (distance) C4'-P energy: -25.699
bonds (distance) P-C4' energy: -26.633
flat angles C4'-P-C4' energy: -32.960
flat angles P-C4'-P energy: -21.548
tors. eta vs tors. theta energy: -41.928
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -554.595222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.595222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.448479 (E_RNA)
where:
Base-Base interactions energy: -425.532
where: short stacking energy: -152.291
Base-Backbone interact. energy: 0.069
local terms energy: -129.984534
where:
bonds (distance) C4'-P energy: -25.143
bonds (distance) P-C4' energy: -22.809
flat angles C4'-P-C4' energy: -23.319
flat angles P-C4'-P energy: -15.757
tors. eta vs tors. theta energy: -42.957
Dist. restrs. and SS energy: 0.853 (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: 3
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -539.772755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.772755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.860610 (E_RNA)
where:
Base-Base interactions energy: -407.227
where: short stacking energy: -147.416
Base-Backbone interact. energy: 0.669
local terms energy: -134.303466
where:
bonds (distance) C4'-P energy: -26.236
bonds (distance) P-C4' energy: -21.855
flat angles C4'-P-C4' energy: -29.433
flat angles P-C4'-P energy: -18.642
tors. eta vs tors. theta energy: -38.137
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -505.939520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.939520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.610601 (E_RNA)
where:
Base-Base interactions energy: -386.281
where: short stacking energy: -142.747
Base-Backbone interact. energy: 2.007
local terms energy: -124.336831
where:
bonds (distance) C4'-P energy: -18.871
bonds (distance) P-C4' energy: -24.109
flat angles C4'-P-C4' energy: -26.713
flat angles P-C4'-P energy: -21.551
tors. eta vs tors. theta energy: -33.092
Dist. restrs. and SS energy: 2.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -530.145272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.145272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.010538 (E_RNA)
where:
Base-Base interactions energy: -396.541
where: short stacking energy: -150.474
Base-Backbone interact. energy: 0.614
local terms energy: -135.083860
where:
bonds (distance) C4'-P energy: -23.664
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -27.459
flat angles P-C4'-P energy: -16.877
tors. eta vs tors. theta energy: -41.138
Dist. restrs. and SS energy: 0.865 (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: 5
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -641.120000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.120000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.275827 (E_RNA)
where:
Base-Base interactions energy: -469.956
where: short stacking energy: -181.185
Base-Backbone interact. energy: -0.001
local terms energy: -171.319371
where:
bonds (distance) C4'-P energy: -33.249
bonds (distance) P-C4' energy: -25.195
flat angles C4'-P-C4' energy: -32.267
flat angles P-C4'-P energy: -27.230
tors. eta vs tors. theta energy: -53.377
Dist. restrs. and SS energy: 0.156 (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: 2
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -619.164962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.164962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.396588 (E_RNA)
where:
Base-Base interactions energy: -463.321
where: short stacking energy: -178.849
Base-Backbone interact. energy: -0.337
local terms energy: -156.720329
where:
bonds (distance) C4'-P energy: -27.789
bonds (distance) P-C4' energy: -24.535
flat angles C4'-P-C4' energy: -32.457
flat angles P-C4'-P energy: -22.282
tors. eta vs tors. theta energy: -49.656
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -627.093105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.093105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.379376 (E_RNA)
where:
Base-Base interactions energy: -466.399
where: short stacking energy: -176.624
Base-Backbone interact. energy: -0.247
local terms energy: -160.733559
where:
bonds (distance) C4'-P energy: -22.006
bonds (distance) P-C4' energy: -28.410
flat angles C4'-P-C4' energy: -34.201
flat angles P-C4'-P energy: -24.624
tors. eta vs tors. theta energy: -51.493
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -626.771851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.771851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.832196 (E_RNA)
where:
Base-Base interactions energy: -460.618
where: short stacking energy: -179.415
Base-Backbone interact. energy: -0.454
local terms energy: -167.014901
where:
bonds (distance) C4'-P energy: -22.200
bonds (distance) P-C4' energy: -33.596
flat angles C4'-P-C4' energy: -32.071
flat angles P-C4'-P energy: -26.917
tors. eta vs tors. theta energy: -52.231
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -586.486111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.486111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.471177 (E_RNA)
where:
Base-Base interactions energy: -427.966
where: short stacking energy: -163.446
Base-Backbone interact. energy: -0.645
local terms energy: -158.859501
where:
bonds (distance) C4'-P energy: -30.897
bonds (distance) P-C4' energy: -28.173
flat angles C4'-P-C4' energy: -29.055
flat angles P-C4'-P energy: -28.864
tors. eta vs tors. theta energy: -41.870
Dist. restrs. and SS energy: 0.985 (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: 1
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -572.749690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.749690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.494165 (E_RNA)
where:
Base-Base interactions energy: -420.751
where: short stacking energy: -155.066
Base-Backbone interact. energy: 0.034
local terms energy: -152.777680
where:
bonds (distance) C4'-P energy: -31.549
bonds (distance) P-C4' energy: -27.022
flat angles C4'-P-C4' energy: -31.641
flat angles P-C4'-P energy: -20.543
tors. eta vs tors. theta energy: -42.022
Dist. restrs. and SS energy: 0.744 (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: 6
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -544.780787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.780787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.938700 (E_RNA)
where:
Base-Base interactions energy: -404.242
where: short stacking energy: -145.043
Base-Backbone interact. energy: 3.238
local terms energy: -144.935225
where:
bonds (distance) C4'-P energy: -28.430
bonds (distance) P-C4' energy: -24.383
flat angles C4'-P-C4' energy: -33.284
flat angles P-C4'-P energy: -19.384
tors. eta vs tors. theta energy: -39.454
Dist. restrs. and SS energy: 1.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -527.675843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.675843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.314313 (E_RNA)
where:
Base-Base interactions energy: -380.982
where: short stacking energy: -142.520
Base-Backbone interact. energy: -0.571
local terms energy: -147.761351
where:
bonds (distance) C4'-P energy: -22.316
bonds (distance) P-C4' energy: -31.451
flat angles C4'-P-C4' energy: -34.176
flat angles P-C4'-P energy: -21.901
tors. eta vs tors. theta energy: -37.917
Dist. restrs. and SS energy: 1.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -547.037245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.037245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.844460 (E_RNA)
where:
Base-Base interactions energy: -424.595
where: short stacking energy: -153.866
Base-Backbone interact. energy: 3.891
local terms energy: -127.140333
where:
bonds (distance) C4'-P energy: -13.294
bonds (distance) P-C4' energy: -26.191
flat angles C4'-P-C4' energy: -28.321
flat angles P-C4'-P energy: -18.773
tors. eta vs tors. theta energy: -40.561
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -539.276116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.276116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.032814 (E_RNA)
where:
Base-Base interactions energy: -414.178
where: short stacking energy: -152.965
Base-Backbone interact. energy: 1.881
local terms energy: -127.980614
where:
bonds (distance) C4'-P energy: -24.719
bonds (distance) P-C4' energy: -21.415
flat angles C4'-P-C4' energy: -29.865
flat angles P-C4'-P energy: -10.805
tors. eta vs tors. theta energy: -41.176
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -641.644776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.644776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.828949 (E_RNA)
where:
Base-Base interactions energy: -468.153
where: short stacking energy: -175.860
Base-Backbone interact. energy: -0.002
local terms energy: -173.673952
where:
bonds (distance) C4'-P energy: -27.478
bonds (distance) P-C4' energy: -31.803
flat angles C4'-P-C4' energy: -35.807
flat angles P-C4'-P energy: -24.330
tors. eta vs tors. theta energy: -54.256
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -612.945979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.945979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.325508 (E_RNA)
where:
Base-Base interactions energy: -452.481
where: short stacking energy: -169.679
Base-Backbone interact. energy: -0.125
local terms energy: -160.719245
where:
bonds (distance) C4'-P energy: -30.258
bonds (distance) P-C4' energy: -25.838
flat angles C4'-P-C4' energy: -29.070
flat angles P-C4'-P energy: -25.927
tors. eta vs tors. theta energy: -49.628
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -638.549440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.549440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.695520 (E_RNA)
where:
Base-Base interactions energy: -463.188
where: short stacking energy: -177.943
Base-Backbone interact. energy: -0.003
local terms energy: -176.144755
where:
bonds (distance) C4'-P energy: -27.172
bonds (distance) P-C4' energy: -31.551
flat angles C4'-P-C4' energy: -34.279
flat angles P-C4'-P energy: -29.167
tors. eta vs tors. theta energy: -53.976
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -617.621157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.621157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.815929 (E_RNA)
where:
Base-Base interactions energy: -464.104
where: short stacking energy: -179.497
Base-Backbone interact. energy: -0.004
local terms energy: -153.707294
where:
bonds (distance) C4'-P energy: -22.037
bonds (distance) P-C4' energy: -22.062
flat angles C4'-P-C4' energy: -31.987
flat angles P-C4'-P energy: -23.197
tors. eta vs tors. theta energy: -54.425
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -579.517373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.517373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.809009 (E_RNA)
where:
Base-Base interactions energy: -429.599
where: short stacking energy: -157.201
Base-Backbone interact. energy: 1.393
local terms energy: -152.253536
where:
bonds (distance) C4'-P energy: -29.350
bonds (distance) P-C4' energy: -31.401
flat angles C4'-P-C4' energy: -28.331
flat angles P-C4'-P energy: -20.722
tors. eta vs tors. theta energy: -42.450
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -570.705997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.705997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.377694 (E_RNA)
where:
Base-Base interactions energy: -427.510
where: short stacking energy: -163.355
Base-Backbone interact. energy: 0.862
local terms energy: -144.729698
where:
bonds (distance) C4'-P energy: -31.726
bonds (distance) P-C4' energy: -17.493
flat angles C4'-P-C4' energy: -32.642
flat angles P-C4'-P energy: -20.917
tors. eta vs tors. theta energy: -41.951
Dist. restrs. and SS energy: 0.672 (S_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: 356
Temperature: 1.200000
Total energy: -574.550267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.550267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.166117 (E_RNA)
where:
Base-Base interactions energy: -427.583
where: short stacking energy: -157.501
Base-Backbone interact. energy: -0.359
local terms energy: -147.224035
where:
bonds (distance) C4'-P energy: -18.121
bonds (distance) P-C4' energy: -28.702
flat angles C4'-P-C4' energy: -32.876
flat angles P-C4'-P energy: -25.644
tors. eta vs tors. theta energy: -41.881
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -532.550232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.550232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.958873 (E_RNA)
where:
Base-Base interactions energy: -393.214
where: short stacking energy: -142.987
Base-Backbone interact. energy: 0.588
local terms energy: -140.333466
where:
bonds (distance) C4'-P energy: -25.630
bonds (distance) P-C4' energy: -25.770
flat angles C4'-P-C4' energy: -32.740
flat angles P-C4'-P energy: -17.080
tors. eta vs tors. theta energy: -39.113
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -539.123718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.123718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.970414 (E_RNA)
where:
Base-Base interactions energy: -394.405
where: short stacking energy: -145.305
Base-Backbone interact. energy: 0.713
local terms energy: -146.278526
where:
bonds (distance) C4'-P energy: -28.010
bonds (distance) P-C4' energy: -27.523
flat angles C4'-P-C4' energy: -33.100
flat angles P-C4'-P energy: -18.778
tors. eta vs tors. theta energy: -38.868
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -533.322509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.322509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.938082 (E_RNA)
where:
Base-Base interactions energy: -402.053
where: short stacking energy: -150.546
Base-Backbone interact. energy: 0.575
local terms energy: -132.459795
where:
bonds (distance) C4'-P energy: -20.251
bonds (distance) P-C4' energy: -20.903
flat angles C4'-P-C4' energy: -30.585
flat angles P-C4'-P energy: -20.150
tors. eta vs tors. theta energy: -40.570
Dist. restrs. and SS energy: 0.616 (S_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: 357
Temperature: 0.900000
Total energy: -633.933166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.933166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.208450 (E_RNA)
where:
Base-Base interactions energy: -462.638
where: short stacking energy: -177.004
Base-Backbone interact. energy: -0.002
local terms energy: -171.569131
where:
bonds (distance) C4'-P energy: -31.683
bonds (distance) P-C4' energy: -27.786
flat angles C4'-P-C4' energy: -33.699
flat angles P-C4'-P energy: -26.019
tors. eta vs tors. theta energy: -52.381
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -629.960084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.960084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.214290 (E_RNA)
where:
Base-Base interactions energy: -467.744
where: short stacking energy: -178.407
Base-Backbone interact. energy: -0.105
local terms energy: -162.365351
where:
bonds (distance) C4'-P energy: -28.717
bonds (distance) P-C4' energy: -27.245
flat angles C4'-P-C4' energy: -33.962
flat angles P-C4'-P energy: -21.186
tors. eta vs tors. theta energy: -51.254
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -605.510175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.510175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.900981 (E_RNA)
where:
Base-Base interactions energy: -452.438
where: short stacking energy: -171.976
Base-Backbone interact. energy: -0.247
local terms energy: -153.215401
where:
bonds (distance) C4'-P energy: -24.432
bonds (distance) P-C4' energy: -25.761
flat angles C4'-P-C4' energy: -29.141
flat angles P-C4'-P energy: -23.696
tors. eta vs tors. theta energy: -50.185
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -588.734377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.734377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.729320 (E_RNA)
where:
Base-Base interactions energy: -441.455
where: short stacking energy: -162.269
Base-Backbone interact. energy: 1.498
local terms energy: -149.821041
where:
bonds (distance) C4'-P energy: -31.241
bonds (distance) P-C4' energy: -25.302
flat angles C4'-P-C4' energy: -26.920
flat angles P-C4'-P energy: -21.995
tors. eta vs tors. theta energy: -44.363
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -613.880087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.880087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.266824 (E_RNA)
where:
Base-Base interactions energy: -457.625
where: short stacking energy: -174.770
Base-Backbone interact. energy: 0.222
local terms energy: -156.863947
where:
bonds (distance) C4'-P energy: -23.234
bonds (distance) P-C4' energy: -22.600
flat angles C4'-P-C4' energy: -34.609
flat angles P-C4'-P energy: -25.485
tors. eta vs tors. theta energy: -50.935
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -563.828395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.828395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.979512 (E_RNA)
where:
Base-Base interactions energy: -427.465
where: short stacking energy: -153.168
Base-Backbone interact. energy: 1.294
local terms energy: -137.808510
where:
bonds (distance) C4'-P energy: -20.378
bonds (distance) P-C4' energy: -21.605
flat angles C4'-P-C4' energy: -30.494
flat angles P-C4'-P energy: -25.207
tors. eta vs tors. theta energy: -40.124
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -562.532699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.532699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.226666 (E_RNA)
where:
Base-Base interactions energy: -414.151
where: short stacking energy: -152.614
Base-Backbone interact. energy: 6.573
local terms energy: -155.648572
where:
bonds (distance) C4'-P energy: -27.901
bonds (distance) P-C4' energy: -29.334
flat angles C4'-P-C4' energy: -28.476
flat angles P-C4'-P energy: -27.475
tors. eta vs tors. theta energy: -42.462
Dist. restrs. and SS energy: 0.694 (S_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: 357
Temperature: 1.250000
Total energy: -548.376438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.376438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.425415 (E_RNA)
where:
Base-Base interactions energy: -413.226
where: short stacking energy: -153.778
Base-Backbone interact. energy: -0.529
local terms energy: -135.670399
where:
bonds (distance) C4'-P energy: -14.736
bonds (distance) P-C4' energy: -23.843
flat angles C4'-P-C4' energy: -36.758
flat angles P-C4'-P energy: -20.213
tors. eta vs tors. theta energy: -40.121
Dist. restrs. and SS energy: 1.049 (S_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: 357
Temperature: 1.300000
Total energy: -514.991691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.991691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.370806 (E_RNA)
where:
Base-Base interactions energy: -390.405
where: short stacking energy: -145.445
Base-Backbone interact. energy: 0.933
local terms energy: -127.898748
where:
bonds (distance) C4'-P energy: -24.194
bonds (distance) P-C4' energy: -24.322
flat angles C4'-P-C4' energy: -24.776
flat angles P-C4'-P energy: -14.269
tors. eta vs tors. theta energy: -40.338
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -542.348457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.348457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.975568 (E_RNA)
where:
Base-Base interactions energy: -399.907
where: short stacking energy: -146.441
Base-Backbone interact. energy: 0.691
local terms energy: -143.759542
where:
bonds (distance) C4'-P energy: -19.210
bonds (distance) P-C4' energy: -22.649
flat angles C4'-P-C4' energy: -31.893
flat angles P-C4'-P energy: -23.894
tors. eta vs tors. theta energy: -46.114
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -635.148137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.148137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.679449 (E_RNA)
where:
Base-Base interactions energy: -464.945
where: short stacking energy: -175.256
Base-Backbone interact. energy: -0.126
local terms energy: -170.608167
where:
bonds (distance) C4'-P energy: -31.406
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -32.998
flat angles P-C4'-P energy: -22.128
tors. eta vs tors. theta energy: -54.722
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -637.882134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.882134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.155067 (E_RNA)
where:
Base-Base interactions energy: -468.287
where: short stacking energy: -175.142
Base-Backbone interact. energy: -0.002
local terms energy: -169.865862
where:
bonds (distance) C4'-P energy: -28.430
bonds (distance) P-C4' energy: -32.365
flat angles C4'-P-C4' energy: -31.555
flat angles P-C4'-P energy: -25.493
tors. eta vs tors. theta energy: -52.023
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -604.304225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.304225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.433269 (E_RNA)
where:
Base-Base interactions energy: -441.939
where: short stacking energy: -165.456
Base-Backbone interact. energy: -0.423
local terms energy: -162.406863
where:
bonds (distance) C4'-P energy: -28.989
bonds (distance) P-C4' energy: -24.751
flat angles C4'-P-C4' energy: -35.122
flat angles P-C4'-P energy: -21.882
tors. eta vs tors. theta energy: -51.663
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -592.807914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.807914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.085537 (E_RNA)
where:
Base-Base interactions energy: -443.729
where: short stacking energy: -169.890
Base-Backbone interact. energy: -0.003
local terms energy: -149.860894
where:
bonds (distance) C4'-P energy: -22.457
bonds (distance) P-C4' energy: -29.806
flat angles C4'-P-C4' energy: -28.573
flat angles P-C4'-P energy: -24.025
tors. eta vs tors. theta energy: -44.999
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -600.920187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.920187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.243275 (E_RNA)
where:
Base-Base interactions energy: -446.113
where: short stacking energy: -174.328
Base-Backbone interact. energy: -0.181
local terms energy: -154.948896
where:
bonds (distance) C4'-P energy: -27.416
bonds (distance) P-C4' energy: -25.242
flat angles C4'-P-C4' energy: -28.495
flat angles P-C4'-P energy: -23.637
tors. eta vs tors. theta energy: -50.158
Dist. restrs. and SS energy: 0.323 (S_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: 358
Temperature: 1.150000
Total energy: -570.255986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.255986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.148090 (E_RNA)
where:
Base-Base interactions energy: -426.640
where: short stacking energy: -163.501
Base-Backbone interact. energy: -0.452
local terms energy: -146.056492
where:
bonds (distance) C4'-P energy: -27.092
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -29.332
flat angles P-C4'-P energy: -18.643
tors. eta vs tors. theta energy: -42.644
Dist. restrs. and SS energy: 2.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -562.721411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.721411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.662787 (E_RNA)
where:
Base-Base interactions energy: -421.909
where: short stacking energy: -159.746
Base-Backbone interact. energy: 2.131
local terms energy: -143.885310
where:
bonds (distance) C4'-P energy: -24.854
bonds (distance) P-C4' energy: -26.596
flat angles C4'-P-C4' energy: -28.707
flat angles P-C4'-P energy: -19.573
tors. eta vs tors. theta energy: -44.155
Dist. restrs. and SS energy: 0.941 (S_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: 358
Temperature: 1.250000
Total energy: -541.449904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.449904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.993111 (E_RNA)
where:
Base-Base interactions energy: -403.349
where: short stacking energy: -145.715
Base-Backbone interact. energy: 1.873
local terms energy: -140.517179
where:
bonds (distance) C4'-P energy: -18.959
bonds (distance) P-C4' energy: -33.063
flat angles C4'-P-C4' energy: -29.311
flat angles P-C4'-P energy: -18.220
tors. eta vs tors. theta energy: -40.964
Dist. restrs. and SS energy: 0.543 (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: 9
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -541.322717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.322717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.763613 (E_RNA)
where:
Base-Base interactions energy: -415.182
where: short stacking energy: -149.081
Base-Backbone interact. energy: 2.544
local terms energy: -129.125791
where:
bonds (distance) C4'-P energy: -15.319
bonds (distance) P-C4' energy: -21.966
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -18.489
tors. eta vs tors. theta energy: -42.721
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -528.946503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.946503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.860807 (E_RNA)
where:
Base-Base interactions energy: -390.244
where: short stacking energy: -142.412
Base-Backbone interact. energy: -0.265
local terms energy: -139.351669
where:
bonds (distance) C4'-P energy: -27.293
bonds (distance) P-C4' energy: -27.606
flat angles C4'-P-C4' energy: -28.737
flat angles P-C4'-P energy: -15.085
tors. eta vs tors. theta energy: -40.631
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -640.581233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.581233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.318685 (E_RNA)
where:
Base-Base interactions energy: -462.879
where: short stacking energy: -180.934
Base-Backbone interact. energy: -0.004
local terms energy: -178.593135
where:
bonds (distance) C4'-P energy: -30.985
bonds (distance) P-C4' energy: -30.314
flat angles C4'-P-C4' energy: -37.203
flat angles P-C4'-P energy: -26.941
tors. eta vs tors. theta energy: -53.149
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -636.526089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.526089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.656121 (E_RNA)
where:
Base-Base interactions energy: -467.417
where: short stacking energy: -181.829
Base-Backbone interact. energy: -0.001
local terms energy: -169.237942
where:
bonds (distance) C4'-P energy: -31.021
bonds (distance) P-C4' energy: -26.735
flat angles C4'-P-C4' energy: -33.321
flat angles P-C4'-P energy: -22.702
tors. eta vs tors. theta energy: -55.458
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -610.189246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.189246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.501250 (E_RNA)
where:
Base-Base interactions energy: -457.901
where: short stacking energy: -173.771
Base-Backbone interact. energy: -0.437
local terms energy: -152.482081
where:
bonds (distance) C4'-P energy: -22.721
bonds (distance) P-C4' energy: -28.787
flat angles C4'-P-C4' energy: -31.017
flat angles P-C4'-P energy: -17.288
tors. eta vs tors. theta energy: -52.669
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -609.460379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.460379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.686462 (E_RNA)
where:
Base-Base interactions energy: -452.173
where: short stacking energy: -172.294
Base-Backbone interact. energy: -0.133
local terms energy: -157.379921
where:
bonds (distance) C4'-P energy: -23.583
bonds (distance) P-C4' energy: -28.668
flat angles C4'-P-C4' energy: -32.856
flat angles P-C4'-P energy: -22.128
tors. eta vs tors. theta energy: -50.144
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -586.375171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.375171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.278645 (E_RNA)
where:
Base-Base interactions energy: -440.207
where: short stacking energy: -164.366
Base-Backbone interact. energy: 1.182
local terms energy: -148.992239
where:
bonds (distance) C4'-P energy: -24.525
bonds (distance) P-C4' energy: -26.740
flat angles C4'-P-C4' energy: -30.972
flat angles P-C4'-P energy: -24.929
tors. eta vs tors. theta energy: -41.826
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -568.804983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.804983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.898630 (E_RNA)
where:
Base-Base interactions energy: -417.922
where: short stacking energy: -150.900
Base-Backbone interact. energy: 0.247
local terms energy: -152.222923
where:
bonds (distance) C4'-P energy: -26.250
bonds (distance) P-C4' energy: -30.297
flat angles C4'-P-C4' energy: -30.290
flat angles P-C4'-P energy: -22.800
tors. eta vs tors. theta energy: -42.586
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -567.082010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.082010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.412637 (E_RNA)
where:
Base-Base interactions energy: -433.476
where: short stacking energy: -157.079
Base-Backbone interact. energy: 0.524
local terms energy: -134.460580
where:
bonds (distance) C4'-P energy: -28.070
bonds (distance) P-C4' energy: -19.149
flat angles C4'-P-C4' energy: -27.807
flat angles P-C4'-P energy: -19.229
tors. eta vs tors. theta energy: -40.205
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -554.904856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.904856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.854706 (E_RNA)
where:
Base-Base interactions energy: -416.502
where: short stacking energy: -154.518
Base-Backbone interact. energy: 0.712
local terms energy: -140.063829
where:
bonds (distance) C4'-P energy: -25.381
bonds (distance) P-C4' energy: -25.226
flat angles C4'-P-C4' energy: -27.535
flat angles P-C4'-P energy: -17.310
tors. eta vs tors. theta energy: -44.611
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -554.938656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.938656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.378804 (E_RNA)
where:
Base-Base interactions energy: -411.009
where: short stacking energy: -149.376
Base-Backbone interact. energy: -0.235
local terms energy: -144.134319
where:
bonds (distance) C4'-P energy: -26.526
bonds (distance) P-C4' energy: -17.894
flat angles C4'-P-C4' energy: -33.599
flat angles P-C4'-P energy: -22.804
tors. eta vs tors. theta energy: -43.312
Dist. restrs. and SS energy: 0.440 (S_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: 359
Temperature: 1.350000
Total energy: -526.133451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.133451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.667616 (E_RNA)
where:
Base-Base interactions energy: -386.992
where: short stacking energy: -138.293
Base-Backbone interact. energy: 2.684
local terms energy: -142.359539
where:
bonds (distance) C4'-P energy: -25.560
bonds (distance) P-C4' energy: -28.143
flat angles C4'-P-C4' energy: -25.849
flat angles P-C4'-P energy: -21.053
tors. eta vs tors. theta energy: -41.754
Dist. restrs. and SS energy: 0.534 (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: 4
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -638.706327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.706327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.006709 (E_RNA)
where:
Base-Base interactions energy: -463.798
where: short stacking energy: -179.217
Base-Backbone interact. energy: -0.165
local terms energy: -175.043032
where:
bonds (distance) C4'-P energy: -30.007
bonds (distance) P-C4' energy: -33.447
flat angles C4'-P-C4' energy: -35.414
flat angles P-C4'-P energy: -24.959
tors. eta vs tors. theta energy: -51.216
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -629.783418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.783418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.003661 (E_RNA)
where:
Base-Base interactions energy: -460.409
where: short stacking energy: -179.206
Base-Backbone interact. energy: -0.005
local terms energy: -169.589449
where:
bonds (distance) C4'-P energy: -29.258
bonds (distance) P-C4' energy: -31.131
flat angles C4'-P-C4' energy: -32.771
flat angles P-C4'-P energy: -23.602
tors. eta vs tors. theta energy: -52.827
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -614.388869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.388869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.704938 (E_RNA)
where:
Base-Base interactions energy: -452.945
where: short stacking energy: -175.135
Base-Backbone interact. energy: -0.008
local terms energy: -161.751184
where:
bonds (distance) C4'-P energy: -21.649
bonds (distance) P-C4' energy: -25.695
flat angles C4'-P-C4' energy: -37.135
flat angles P-C4'-P energy: -24.837
tors. eta vs tors. theta energy: -52.435
Dist. restrs. and SS energy: 0.316 (S_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: 360
Temperature: 1.050000
Total energy: -625.166648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.166648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.265221 (E_RNA)
where:
Base-Base interactions energy: -461.922
where: short stacking energy: -176.965
Base-Backbone interact. energy: -0.038
local terms energy: -163.305328
where:
bonds (distance) C4'-P energy: -29.436
bonds (distance) P-C4' energy: -23.811
flat angles C4'-P-C4' energy: -32.335
flat angles P-C4'-P energy: -25.412
tors. eta vs tors. theta energy: -52.312
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -591.593244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.593244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.970394 (E_RNA)
where:
Base-Base interactions energy: -428.018
where: short stacking energy: -153.756
Base-Backbone interact. energy: -0.756
local terms energy: -163.195705
where:
bonds (distance) C4'-P energy: -28.285
bonds (distance) P-C4' energy: -32.270
flat angles C4'-P-C4' energy: -35.968
flat angles P-C4'-P energy: -22.639
tors. eta vs tors. theta energy: -44.033
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -567.943446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.943446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.457853 (E_RNA)
where:
Base-Base interactions energy: -425.419
where: short stacking energy: -157.484
Base-Backbone interact. energy: 7.266
local terms energy: -150.305598
where:
bonds (distance) C4'-P energy: -23.459
bonds (distance) P-C4' energy: -25.661
flat angles C4'-P-C4' energy: -31.219
flat angles P-C4'-P energy: -24.056
tors. eta vs tors. theta energy: -45.911
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -577.136559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.136559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.537433 (E_RNA)
where:
Base-Base interactions energy: -435.554
where: short stacking energy: -166.539
Base-Backbone interact. energy: -0.506
local terms energy: -141.477374
where:
bonds (distance) C4'-P energy: -28.257
bonds (distance) P-C4' energy: -22.697
flat angles C4'-P-C4' energy: -26.049
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -42.662
Dist. restrs. and SS energy: 0.401 (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: 6
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -559.323413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.323413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.007553 (E_RNA)
where:
Base-Base interactions energy: -420.649
where: short stacking energy: -160.565
Base-Backbone interact. energy: 0.851
local terms energy: -140.208785
where:
bonds (distance) C4'-P energy: -30.056
bonds (distance) P-C4' energy: -21.324
flat angles C4'-P-C4' energy: -28.837
flat angles P-C4'-P energy: -17.835
tors. eta vs tors. theta energy: -42.156
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -544.400896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.400896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.580678 (E_RNA)
where:
Base-Base interactions energy: -416.087
where: short stacking energy: -144.583
Base-Backbone interact. energy: -0.425
local terms energy: -128.068999
where:
bonds (distance) C4'-P energy: -28.525
bonds (distance) P-C4' energy: -18.916
flat angles C4'-P-C4' energy: -27.375
flat angles P-C4'-P energy: -15.286
tors. eta vs tors. theta energy: -37.967
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -511.900886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.900886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.837117 (E_RNA)
where:
Base-Base interactions energy: -385.432
where: short stacking energy: -139.640
Base-Backbone interact. energy: -0.518
local terms energy: -126.887561
where:
bonds (distance) C4'-P energy: -22.225
bonds (distance) P-C4' energy: -16.834
flat angles C4'-P-C4' energy: -30.397
flat angles P-C4'-P energy: -17.959
tors. eta vs tors. theta energy: -39.472
Dist. restrs. and SS energy: 0.936 (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: 361
Temperature: 0.900000
Total energy: -644.035136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.035136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.120412 (E_RNA)
where:
Base-Base interactions energy: -466.282
where: short stacking energy: -175.512
Base-Backbone interact. energy: -0.006
local terms energy: -177.832644
where:
bonds (distance) C4'-P energy: -31.503
bonds (distance) P-C4' energy: -31.083
flat angles C4'-P-C4' energy: -32.010
flat angles P-C4'-P energy: -28.715
tors. eta vs tors. theta energy: -54.522
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -626.312343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.312343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.429811 (E_RNA)
where:
Base-Base interactions energy: -455.387
where: short stacking energy: -173.547
Base-Backbone interact. energy: -0.001
local terms energy: -171.042360
where:
bonds (distance) C4'-P energy: -27.945
bonds (distance) P-C4' energy: -32.011
flat angles C4'-P-C4' energy: -33.111
flat angles P-C4'-P energy: -23.731
tors. eta vs tors. theta energy: -54.245
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -611.374102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.374102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.439781 (E_RNA)
where:
Base-Base interactions energy: -450.081
where: short stacking energy: -168.102
Base-Backbone interact. energy: -0.006
local terms energy: -163.981886
where:
bonds (distance) C4'-P energy: -24.818
bonds (distance) P-C4' energy: -31.172
flat angles C4'-P-C4' energy: -33.198
flat angles P-C4'-P energy: -25.197
tors. eta vs tors. theta energy: -49.597
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.629 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -613.161877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.161877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.543232 (E_RNA)
where:
Base-Base interactions energy: -456.988
where: short stacking energy: -170.692
Base-Backbone interact. energy: -0.004
local terms energy: -156.551963
where:
bonds (distance) C4'-P energy: -26.154
bonds (distance) P-C4' energy: -24.644
flat angles C4'-P-C4' energy: -33.158
flat angles P-C4'-P energy: -21.563
tors. eta vs tors. theta energy: -51.033
Dist. restrs. and SS energy: 0.381 (S_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: 361
Temperature: 1.100000
Total energy: -582.693770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.693770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.058682 (E_RNA)
where:
Base-Base interactions energy: -431.657
where: short stacking energy: -162.116
Base-Backbone interact. energy: 0.657
local terms energy: -152.058726
where:
bonds (distance) C4'-P energy: -24.984
bonds (distance) P-C4' energy: -24.953
flat angles C4'-P-C4' energy: -34.000
flat angles P-C4'-P energy: -24.121
tors. eta vs tors. theta energy: -44.000
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -570.827819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.827819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.742451 (E_RNA)
where:
Base-Base interactions energy: -421.857
where: short stacking energy: -158.391
Base-Backbone interact. energy: 3.031
local terms energy: -152.916353
where:
bonds (distance) C4'-P energy: -29.353
bonds (distance) P-C4' energy: -23.553
flat angles C4'-P-C4' energy: -31.771
flat angles P-C4'-P energy: -22.863
tors. eta vs tors. theta energy: -45.377
Dist. restrs. and SS energy: 0.915 (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: 361
Temperature: 1.200000
Total energy: -554.354634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.354634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.073702 (E_RNA)
where:
Base-Base interactions energy: -418.683
where: short stacking energy: -153.532
Base-Backbone interact. energy: 1.040
local terms energy: -137.430326
where:
bonds (distance) C4'-P energy: -19.765
bonds (distance) P-C4' energy: -23.193
flat angles C4'-P-C4' energy: -29.125
flat angles P-C4'-P energy: -22.975
tors. eta vs tors. theta energy: -42.371
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -559.316847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.316847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.658447 (E_RNA)
where:
Base-Base interactions energy: -425.913
where: short stacking energy: -160.617
Base-Backbone interact. energy: 0.148
local terms energy: -133.893876
where:
bonds (distance) C4'-P energy: -23.620
bonds (distance) P-C4' energy: -19.650
flat angles C4'-P-C4' energy: -26.536
flat angles P-C4'-P energy: -21.315
tors. eta vs tors. theta energy: -42.773
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -535.783793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.783793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.434322 (E_RNA)
where:
Base-Base interactions energy: -414.011
where: short stacking energy: -153.835
Base-Backbone interact. energy: 3.173
local terms energy: -125.595481
where:
bonds (distance) C4'-P energy: -19.190
bonds (distance) P-C4' energy: -19.338
flat angles C4'-P-C4' energy: -28.021
flat angles P-C4'-P energy: -17.826
tors. eta vs tors. theta energy: -41.221
Dist. restrs. and SS energy: 0.651 (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: 7
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -530.982849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.982849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.062195 (E_RNA)
where:
Base-Base interactions energy: -400.415
where: short stacking energy: -142.911
Base-Backbone interact. energy: -1.420
local terms energy: -130.227099
where:
bonds (distance) C4'-P energy: -17.804
bonds (distance) P-C4' energy: -21.623
flat angles C4'-P-C4' energy: -28.528
flat angles P-C4'-P energy: -23.038
tors. eta vs tors. theta energy: -39.234
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -640.093019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.093019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.183787 (E_RNA)
where:
Base-Base interactions energy: -462.914
where: short stacking energy: -168.245
Base-Backbone interact. energy: -0.001
local terms energy: -178.444056
where:
bonds (distance) C4'-P energy: -30.839
bonds (distance) P-C4' energy: -33.206
flat angles C4'-P-C4' energy: -34.058
flat angles P-C4'-P energy: -26.939
tors. eta vs tors. theta energy: -53.402
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -623.615544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.615544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.771556 (E_RNA)
where:
Base-Base interactions energy: -457.144
where: short stacking energy: -180.982
Base-Backbone interact. energy: -0.051
local terms energy: -166.576910
where:
bonds (distance) C4'-P energy: -24.200
bonds (distance) P-C4' energy: -27.095
flat angles C4'-P-C4' energy: -33.460
flat angles P-C4'-P energy: -29.203
tors. eta vs tors. theta energy: -52.620
Dist. restrs. and SS energy: 0.156 (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: 8
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -625.978267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.978267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.298437 (E_RNA)
where:
Base-Base interactions energy: -463.888
where: short stacking energy: -177.358
Base-Backbone interact. energy: -0.124
local terms energy: -163.903830
where:
bonds (distance) C4'-P energy: -29.785
bonds (distance) P-C4' energy: -28.109
flat angles C4'-P-C4' energy: -32.287
flat angles P-C4'-P energy: -19.283
tors. eta vs tors. theta energy: -54.440
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -608.972911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.972911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.202890 (E_RNA)
where:
Base-Base interactions energy: -446.742
where: short stacking energy: -166.865
Base-Backbone interact. energy: -0.012
local terms energy: -163.048235
where:
bonds (distance) C4'-P energy: -26.969
bonds (distance) P-C4' energy: -29.324
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -24.327
tors. eta vs tors. theta energy: -51.096
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -578.079206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.079206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.856019 (E_RNA)
where:
Base-Base interactions energy: -431.376
where: short stacking energy: -168.488
Base-Backbone interact. energy: 1.223
local terms energy: -149.163757
where:
bonds (distance) C4'-P energy: -26.789
bonds (distance) P-C4' energy: -32.930
flat angles C4'-P-C4' energy: -32.249
flat angles P-C4'-P energy: -17.352
tors. eta vs tors. theta energy: -39.844
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -563.290840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.290840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.834954 (E_RNA)
where:
Base-Base interactions energy: -420.631
where: short stacking energy: -152.328
Base-Backbone interact. energy: 0.174
local terms energy: -143.378232
where:
bonds (distance) C4'-P energy: -25.363
bonds (distance) P-C4' energy: -23.467
flat angles C4'-P-C4' energy: -33.265
flat angles P-C4'-P energy: -17.121
tors. eta vs tors. theta energy: -44.162
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -559.194173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.194173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.563775 (E_RNA)
where:
Base-Base interactions energy: -424.611
where: short stacking energy: -154.942
Base-Backbone interact. energy: 2.255
local terms energy: -137.207887
where:
bonds (distance) C4'-P energy: -17.442
bonds (distance) P-C4' energy: -22.603
flat angles C4'-P-C4' energy: -27.558
flat angles P-C4'-P energy: -27.757
tors. eta vs tors. theta energy: -41.847
Dist. restrs. and SS energy: 0.370 (S_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: 362
Temperature: 1.250000
Total energy: -551.984353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.984353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.597647 (E_RNA)
where:
Base-Base interactions energy: -408.928
where: short stacking energy: -150.638
Base-Backbone interact. energy: 0.903
local terms energy: -144.572042
where:
bonds (distance) C4'-P energy: -28.210
bonds (distance) P-C4' energy: -27.881
flat angles C4'-P-C4' energy: -27.620
flat angles P-C4'-P energy: -18.646
tors. eta vs tors. theta energy: -42.215
Dist. restrs. and SS energy: 0.613 (S_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: 362
Temperature: 1.300000
Total energy: -524.708729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.708729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.842679 (E_RNA)
where:
Base-Base interactions energy: -397.560
where: short stacking energy: -146.272
Base-Backbone interact. energy: 3.516
local terms energy: -131.798876
where:
bonds (distance) C4'-P energy: -18.638
bonds (distance) P-C4' energy: -29.221
flat angles C4'-P-C4' energy: -28.967
flat angles P-C4'-P energy: -16.388
tors. eta vs tors. theta energy: -38.586
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -531.743409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.743409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.574666 (E_RNA)
where:
Base-Base interactions energy: -405.082
where: short stacking energy: -146.834
Base-Backbone interact. energy: -0.358
local terms energy: -128.134529
where:
bonds (distance) C4'-P energy: -15.601
bonds (distance) P-C4' energy: -20.269
flat angles C4'-P-C4' energy: -27.440
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -42.526
Dist. restrs. and SS energy: 1.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -629.490773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.490773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.801487 (E_RNA)
where:
Base-Base interactions energy: -461.300
where: short stacking energy: -174.374
Base-Backbone interact. energy: -0.002
local terms energy: -168.500308
where:
bonds (distance) C4'-P energy: -26.482
bonds (distance) P-C4' energy: -33.774
flat angles C4'-P-C4' energy: -32.727
flat angles P-C4'-P energy: -23.564
tors. eta vs tors. theta energy: -51.953
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -629.293613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.293613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.615216 (E_RNA)
where:
Base-Base interactions energy: -462.888
where: short stacking energy: -179.922
Base-Backbone interact. energy: -0.003
local terms energy: -166.981734
where:
bonds (distance) C4'-P energy: -23.595
bonds (distance) P-C4' energy: -34.091
flat angles C4'-P-C4' energy: -32.766
flat angles P-C4'-P energy: -25.512
tors. eta vs tors. theta energy: -51.017
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -618.098309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.098309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.296660 (E_RNA)
where:
Base-Base interactions energy: -453.464
where: short stacking energy: -173.545
Base-Backbone interact. energy: -0.003
local terms energy: -164.829410
where:
bonds (distance) C4'-P energy: -29.850
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -35.533
flat angles P-C4'-P energy: -23.594
tors. eta vs tors. theta energy: -48.624
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -605.609788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.609788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.134872 (E_RNA)
where:
Base-Base interactions energy: -443.888
where: short stacking energy: -171.309
Base-Backbone interact. energy: -0.013
local terms energy: -162.234054
where:
bonds (distance) C4'-P energy: -32.439
bonds (distance) P-C4' energy: -27.748
flat angles C4'-P-C4' energy: -34.890
flat angles P-C4'-P energy: -16.846
tors. eta vs tors. theta energy: -50.311
Dist. restrs. and SS energy: 0.525 (S_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: 363
Temperature: 1.100000
Total energy: -586.527441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.527441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.028577 (E_RNA)
where:
Base-Base interactions energy: -435.968
where: short stacking energy: -162.799
Base-Backbone interact. energy: -0.205
local terms energy: -150.856047
where:
bonds (distance) C4'-P energy: -22.216
bonds (distance) P-C4' energy: -28.726
flat angles C4'-P-C4' energy: -32.588
flat angles P-C4'-P energy: -23.019
tors. eta vs tors. theta energy: -44.306
Dist. restrs. and SS energy: 0.501 (S_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: 363
Temperature: 1.150000
Total energy: -563.302983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.302983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.974512 (E_RNA)
where:
Base-Base interactions energy: -425.147
where: short stacking energy: -154.364
Base-Backbone interact. energy: 0.153
local terms energy: -139.980405
where:
bonds (distance) C4'-P energy: -24.691
bonds (distance) P-C4' energy: -20.980
flat angles C4'-P-C4' energy: -31.557
flat angles P-C4'-P energy: -17.614
tors. eta vs tors. theta energy: -45.139
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -562.500569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.500569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.815443 (E_RNA)
where:
Base-Base interactions energy: -414.299
where: short stacking energy: -152.512
Base-Backbone interact. energy: -0.652
local terms energy: -147.864618
where:
bonds (distance) C4'-P energy: -26.636
bonds (distance) P-C4' energy: -25.619
flat angles C4'-P-C4' energy: -30.521
flat angles P-C4'-P energy: -22.728
tors. eta vs tors. theta energy: -42.360
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -552.734651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.734651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.108448 (E_RNA)
where:
Base-Base interactions energy: -398.960
where: short stacking energy: -149.531
Base-Backbone interact. energy: -0.985
local terms energy: -154.164310
where:
bonds (distance) C4'-P energy: -28.756
bonds (distance) P-C4' energy: -23.622
flat angles C4'-P-C4' energy: -32.732
flat angles P-C4'-P energy: -25.057
tors. eta vs tors. theta energy: -43.997
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -540.560311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.560311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.471173 (E_RNA)
where:
Base-Base interactions energy: -403.892
where: short stacking energy: -143.983
Base-Backbone interact. energy: -0.478
local terms energy: -137.100741
where:
bonds (distance) C4'-P energy: -27.858
bonds (distance) P-C4' energy: -19.832
flat angles C4'-P-C4' energy: -29.240
flat angles P-C4'-P energy: -21.453
tors. eta vs tors. theta energy: -38.717
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -530.592955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.592955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.685960 (E_RNA)
where:
Base-Base interactions energy: -390.751
where: short stacking energy: -142.833
Base-Backbone interact. energy: -0.261
local terms energy: -140.673530
where:
bonds (distance) C4'-P energy: -24.541
bonds (distance) P-C4' energy: -25.666
flat angles C4'-P-C4' energy: -30.197
flat angles P-C4'-P energy: -18.244
tors. eta vs tors. theta energy: -42.025
Dist. restrs. and SS energy: 1.093 (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: 364
Temperature: 0.900000
Total energy: -633.001800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.001800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.411767 (E_RNA)
where:
Base-Base interactions energy: -467.861
where: short stacking energy: -184.427
Base-Backbone interact. energy: -0.004
local terms energy: -165.547178
where:
bonds (distance) C4'-P energy: -30.454
bonds (distance) P-C4' energy: -27.093
flat angles C4'-P-C4' energy: -29.918
flat angles P-C4'-P energy: -25.147
tors. eta vs tors. theta energy: -52.934
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -629.592708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.592708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.918468 (E_RNA)
where:
Base-Base interactions energy: -463.454
where: short stacking energy: -175.545
Base-Backbone interact. energy: -0.606
local terms energy: -166.184076
where:
bonds (distance) C4'-P energy: -28.120
bonds (distance) P-C4' energy: -26.068
flat angles C4'-P-C4' energy: -36.992
flat angles P-C4'-P energy: -25.491
tors. eta vs tors. theta energy: -49.513
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -613.498592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.498592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.704117 (E_RNA)
where:
Base-Base interactions energy: -454.745
where: short stacking energy: -173.325
Base-Backbone interact. energy: -0.001
local terms energy: -159.187251
where:
bonds (distance) C4'-P energy: -28.245
bonds (distance) P-C4' energy: -21.845
flat angles C4'-P-C4' energy: -34.858
flat angles P-C4'-P energy: -24.018
tors. eta vs tors. theta energy: -50.222
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -622.964222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.964222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.141815 (E_RNA)
where:
Base-Base interactions energy: -456.890
where: short stacking energy: -173.936
Base-Backbone interact. energy: -0.041
local terms energy: -166.210254
where:
bonds (distance) C4'-P energy: -25.731
bonds (distance) P-C4' energy: -29.610
flat angles C4'-P-C4' energy: -33.612
flat angles P-C4'-P energy: -23.912
tors. eta vs tors. theta energy: -53.345
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -570.647549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.647549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.953393 (E_RNA)
where:
Base-Base interactions energy: -423.685
where: short stacking energy: -154.979
Base-Backbone interact. energy: -0.760
local terms energy: -147.508056
where:
bonds (distance) C4'-P energy: -24.762
bonds (distance) P-C4' energy: -23.168
flat angles C4'-P-C4' energy: -31.474
flat angles P-C4'-P energy: -25.398
tors. eta vs tors. theta energy: -42.705
Dist. restrs. and SS energy: 1.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -575.702022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.702022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.917786 (E_RNA)
where:
Base-Base interactions energy: -439.723
where: short stacking energy: -161.263
Base-Backbone interact. energy: -0.410
local terms energy: -136.123704
where:
bonds (distance) C4'-P energy: -16.737
bonds (distance) P-C4' energy: -24.845
flat angles C4'-P-C4' energy: -30.452
flat angles P-C4'-P energy: -21.577
tors. eta vs tors. theta energy: -42.513
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -546.176183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.176183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.649490 (E_RNA)
where:
Base-Base interactions energy: -413.001
where: short stacking energy: -151.842
Base-Backbone interact. energy: 0.989
local terms energy: -134.637767
where:
bonds (distance) C4'-P energy: -21.111
bonds (distance) P-C4' energy: -26.500
flat angles C4'-P-C4' energy: -29.195
flat angles P-C4'-P energy: -18.689
tors. eta vs tors. theta energy: -39.142
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -534.261687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.261687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.196821 (E_RNA)
where:
Base-Base interactions energy: -393.860
where: short stacking energy: -150.487
Base-Backbone interact. energy: 0.723
local terms energy: -143.059813
where:
bonds (distance) C4'-P energy: -25.273
bonds (distance) P-C4' energy: -24.766
flat angles C4'-P-C4' energy: -25.117
flat angles P-C4'-P energy: -25.422
tors. eta vs tors. theta energy: -42.481
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -533.980470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.980470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.761563 (E_RNA)
where:
Base-Base interactions energy: -403.974
where: short stacking energy: -148.184
Base-Backbone interact. energy: 3.402
local terms energy: -134.188859
where:
bonds (distance) C4'-P energy: -16.353
bonds (distance) P-C4' energy: -26.227
flat angles C4'-P-C4' energy: -28.420
flat angles P-C4'-P energy: -21.457
tors. eta vs tors. theta energy: -41.731
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -526.138173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.138173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.830872 (E_RNA)
where:
Base-Base interactions energy: -404.046
where: short stacking energy: -148.859
Base-Backbone interact. energy: 1.023
local terms energy: -124.547828
where:
bonds (distance) C4'-P energy: -22.041
bonds (distance) P-C4' energy: -19.219
flat angles C4'-P-C4' energy: -25.124
flat angles P-C4'-P energy: -17.351
tors. eta vs tors. theta energy: -40.813
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -644.797031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.797031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.139331 (E_RNA)
where:
Base-Base interactions energy: -469.384
where: short stacking energy: -181.381
Base-Backbone interact. energy: -0.001
local terms energy: -175.753683
where:
bonds (distance) C4'-P energy: -32.008
bonds (distance) P-C4' energy: -31.463
flat angles C4'-P-C4' energy: -34.590
flat angles P-C4'-P energy: -26.146
tors. eta vs tors. theta energy: -51.546
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -631.808114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.808114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.022134 (E_RNA)
where:
Base-Base interactions energy: -457.822
where: short stacking energy: -172.964
Base-Backbone interact. energy: -0.002
local terms energy: -174.397448
where:
bonds (distance) C4'-P energy: -30.124
bonds (distance) P-C4' energy: -30.280
flat angles C4'-P-C4' energy: -34.347
flat angles P-C4'-P energy: -27.412
tors. eta vs tors. theta energy: -52.234
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -614.584356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.584356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.900504 (E_RNA)
where:
Base-Base interactions energy: -448.035
where: short stacking energy: -171.130
Base-Backbone interact. energy: -0.294
local terms energy: -167.561334
where:
bonds (distance) C4'-P energy: -28.898
bonds (distance) P-C4' energy: -35.132
flat angles C4'-P-C4' energy: -30.616
flat angles P-C4'-P energy: -24.334
tors. eta vs tors. theta energy: -48.582
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -627.048589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.048589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.167434 (E_RNA)
where:
Base-Base interactions energy: -455.530
where: short stacking energy: -171.191
Base-Backbone interact. energy: -0.696
local terms energy: -170.941007
where:
bonds (distance) C4'-P energy: -26.179
bonds (distance) P-C4' energy: -30.837
flat angles C4'-P-C4' energy: -36.431
flat angles P-C4'-P energy: -23.444
tors. eta vs tors. theta energy: -54.050
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -565.588244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.588244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.084848 (E_RNA)
where:
Base-Base interactions energy: -426.453
where: short stacking energy: -152.077
Base-Backbone interact. energy: -0.334
local terms energy: -139.298155
where:
bonds (distance) C4'-P energy: -23.923
bonds (distance) P-C4' energy: -21.024
flat angles C4'-P-C4' energy: -29.595
flat angles P-C4'-P energy: -22.645
tors. eta vs tors. theta energy: -42.112
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -567.306396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.306396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.646776 (E_RNA)
where:
Base-Base interactions energy: -432.438
where: short stacking energy: -157.199
Base-Backbone interact. energy: -0.156
local terms energy: -135.386239
where:
bonds (distance) C4'-P energy: -17.680
bonds (distance) P-C4' energy: -24.719
flat angles C4'-P-C4' energy: -28.633
flat angles P-C4'-P energy: -20.999
tors. eta vs tors. theta energy: -43.355
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -544.022058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.022058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.955387 (E_RNA)
where:
Base-Base interactions energy: -400.132
where: short stacking energy: -142.489
Base-Backbone interact. energy: 0.483
local terms energy: -146.306604
where:
bonds (distance) C4'-P energy: -27.115
bonds (distance) P-C4' energy: -28.411
flat angles C4'-P-C4' energy: -27.421
flat angles P-C4'-P energy: -21.332
tors. eta vs tors. theta energy: -42.027
Dist. restrs. and SS energy: 1.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -550.230419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.230419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.492231 (E_RNA)
where:
Base-Base interactions energy: -409.441
where: short stacking energy: -149.492
Base-Backbone interact. energy: -0.626
local terms energy: -140.425080
where:
bonds (distance) C4'-P energy: -22.244
bonds (distance) P-C4' energy: -20.144
flat angles C4'-P-C4' energy: -33.076
flat angles P-C4'-P energy: -23.779
tors. eta vs tors. theta energy: -41.182
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -533.192556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.192556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.974130 (E_RNA)
where:
Base-Base interactions energy: -395.470
where: short stacking energy: -152.948
Base-Backbone interact. energy: -0.710
local terms energy: -138.794377
where:
bonds (distance) C4'-P energy: -26.886
bonds (distance) P-C4' energy: -19.229
flat angles C4'-P-C4' energy: -26.639
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -43.656
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -539.618881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.618881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.282570 (E_RNA)
where:
Base-Base interactions energy: -415.711
where: short stacking energy: -154.253
Base-Backbone interact. energy: 1.519
local terms energy: -126.090725
where:
bonds (distance) C4'-P energy: -10.259
bonds (distance) P-C4' energy: -20.527
flat angles C4'-P-C4' energy: -34.038
flat angles P-C4'-P energy: -19.976
tors. eta vs tors. theta energy: -41.291
Dist. restrs. and SS energy: 0.664 (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: 4
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -636.923866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.923866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.377331 (E_RNA)
where:
Base-Base interactions energy: -462.309
where: short stacking energy: -175.414
Base-Backbone interact. energy: -0.001
local terms energy: -175.067285
where:
bonds (distance) C4'-P energy: -30.500
bonds (distance) P-C4' energy: -32.803
flat angles C4'-P-C4' energy: -35.038
flat angles P-C4'-P energy: -26.750
tors. eta vs tors. theta energy: -49.977
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -638.558290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.558290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.820557 (E_RNA)
where:
Base-Base interactions energy: -468.251
where: short stacking energy: -176.686
Base-Backbone interact. energy: -0.243
local terms energy: -170.326565
where:
bonds (distance) C4'-P energy: -30.836
bonds (distance) P-C4' energy: -28.986
flat angles C4'-P-C4' energy: -36.003
flat angles P-C4'-P energy: -21.741
tors. eta vs tors. theta energy: -52.760
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -622.824200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.824200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.328633 (E_RNA)
where:
Base-Base interactions energy: -452.146
where: short stacking energy: -173.319
Base-Backbone interact. energy: -0.239
local terms energy: -170.943261
where:
bonds (distance) C4'-P energy: -33.418
bonds (distance) P-C4' energy: -28.302
flat angles C4'-P-C4' energy: -31.215
flat angles P-C4'-P energy: -25.758
tors. eta vs tors. theta energy: -52.249
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -606.899286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.899286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.357708 (E_RNA)
where:
Base-Base interactions energy: -449.562
where: short stacking energy: -170.296
Base-Backbone interact. energy: -0.008
local terms energy: -157.788549
where:
bonds (distance) C4'-P energy: -29.836
bonds (distance) P-C4' energy: -23.611
flat angles C4'-P-C4' energy: -31.674
flat angles P-C4'-P energy: -20.574
tors. eta vs tors. theta energy: -52.093
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -585.657815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.657815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.260579 (E_RNA)
where:
Base-Base interactions energy: -432.020
where: short stacking energy: -163.870
Base-Backbone interact. energy: 0.514
local terms energy: -157.467433
where:
bonds (distance) C4'-P energy: -26.109
bonds (distance) P-C4' energy: -28.791
flat angles C4'-P-C4' energy: -32.260
flat angles P-C4'-P energy: -24.977
tors. eta vs tors. theta energy: -45.331
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.713 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -571.030692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.030692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.610266 (E_RNA)
where:
Base-Base interactions energy: -418.688
where: short stacking energy: -152.685
Base-Backbone interact. energy: -0.250
local terms energy: -153.672714
where:
bonds (distance) C4'-P energy: -23.107
bonds (distance) P-C4' energy: -29.229
flat angles C4'-P-C4' energy: -28.497
flat angles P-C4'-P energy: -28.144
tors. eta vs tors. theta energy: -44.696
Dist. restrs. and SS energy: 1.580 (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: 366
Temperature: 1.200000
Total energy: -570.235462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.235462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.374264 (E_RNA)
where:
Base-Base interactions energy: -412.794
where: short stacking energy: -159.895
Base-Backbone interact. energy: -0.747
local terms energy: -157.833598
where:
bonds (distance) C4'-P energy: -29.092
bonds (distance) P-C4' energy: -28.264
flat angles C4'-P-C4' energy: -29.830
flat angles P-C4'-P energy: -26.282
tors. eta vs tors. theta energy: -44.366
Dist. restrs. and SS energy: 1.139 (S_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: 366
Temperature: 1.250000
Total energy: -544.584719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.584719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.262322 (E_RNA)
where:
Base-Base interactions energy: -416.650
where: short stacking energy: -154.448
Base-Backbone interact. energy: -1.169
local terms energy: -127.443644
where:
bonds (distance) C4'-P energy: -15.569
bonds (distance) P-C4' energy: -30.132
flat angles C4'-P-C4' energy: -25.453
flat angles P-C4'-P energy: -15.042
tors. eta vs tors. theta energy: -41.247
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -553.255667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.255667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.115170 (E_RNA)
where:
Base-Base interactions energy: -409.841
where: short stacking energy: -154.832
Base-Backbone interact. energy: -0.589
local terms energy: -143.684457
where:
bonds (distance) C4'-P energy: -22.267
bonds (distance) P-C4' energy: -23.414
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -24.909
tors. eta vs tors. theta energy: -39.918
Dist. restrs. and SS energy: 0.860 (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: 1
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -550.785486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.785486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.167329 (E_RNA)
where:
Base-Base interactions energy: -409.566
where: short stacking energy: -151.054
Base-Backbone interact. energy: -0.251
local terms energy: -141.350424
where:
bonds (distance) C4'-P energy: -21.766
bonds (distance) P-C4' energy: -31.436
flat angles C4'-P-C4' energy: -30.151
flat angles P-C4'-P energy: -18.045
tors. eta vs tors. theta energy: -39.953
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -632.260920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.260920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.449807 (E_RNA)
where:
Base-Base interactions energy: -467.989
where: short stacking energy: -179.706
Base-Backbone interact. energy: -0.050
local terms energy: -164.410656
where:
bonds (distance) C4'-P energy: -25.748
bonds (distance) P-C4' energy: -31.160
flat angles C4'-P-C4' energy: -28.549
flat angles P-C4'-P energy: -26.350
tors. eta vs tors. theta energy: -52.604
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -632.684052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.684052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.814410 (E_RNA)
where:
Base-Base interactions energy: -470.516
where: short stacking energy: -179.463
Base-Backbone interact. energy: -0.003
local terms energy: -162.295282
where:
bonds (distance) C4'-P energy: -24.836
bonds (distance) P-C4' energy: -28.044
flat angles C4'-P-C4' energy: -34.943
flat angles P-C4'-P energy: -21.693
tors. eta vs tors. theta energy: -52.779
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -625.347655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.347655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.893486 (E_RNA)
where:
Base-Base interactions energy: -464.131
where: short stacking energy: -181.144
Base-Backbone interact. energy: -0.019
local terms energy: -161.743639
where:
bonds (distance) C4'-P energy: -26.203
bonds (distance) P-C4' energy: -23.323
flat angles C4'-P-C4' energy: -32.521
flat angles P-C4'-P energy: -26.786
tors. eta vs tors. theta energy: -52.910
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -618.268831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.268831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.786873 (E_RNA)
where:
Base-Base interactions energy: -443.405
where: short stacking energy: -177.635
Base-Backbone interact. energy: -0.001
local terms energy: -175.712842
where:
bonds (distance) C4'-P energy: -30.298
bonds (distance) P-C4' energy: -27.189
flat angles C4'-P-C4' energy: -35.472
flat angles P-C4'-P energy: -28.207
tors. eta vs tors. theta energy: -54.548
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -575.860709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.860709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.005066 (E_RNA)
where:
Base-Base interactions energy: -428.083
where: short stacking energy: -160.258
Base-Backbone interact. energy: 0.125
local terms energy: -150.045690
where:
bonds (distance) C4'-P energy: -26.687
bonds (distance) P-C4' energy: -25.537
flat angles C4'-P-C4' energy: -30.471
flat angles P-C4'-P energy: -22.322
tors. eta vs tors. theta energy: -45.029
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -585.793410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.793410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.243674 (E_RNA)
where:
Base-Base interactions energy: -433.731
where: short stacking energy: -163.443
Base-Backbone interact. energy: 0.296
local terms energy: -152.808775
where:
bonds (distance) C4'-P energy: -27.202
bonds (distance) P-C4' energy: -26.919
flat angles C4'-P-C4' energy: -31.388
flat angles P-C4'-P energy: -25.362
tors. eta vs tors. theta energy: -41.939
Dist. restrs. and SS energy: 0.450 (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: 9
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -553.265370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.265370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.151962 (E_RNA)
where:
Base-Base interactions energy: -406.514
where: short stacking energy: -149.885
Base-Backbone interact. energy: -0.051
local terms energy: -147.586931
where:
bonds (distance) C4'-P energy: -26.712
bonds (distance) P-C4' energy: -31.180
flat angles C4'-P-C4' energy: -28.384
flat angles P-C4'-P energy: -19.724
tors. eta vs tors. theta energy: -41.586
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -556.660021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.660021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.021995 (E_RNA)
where:
Base-Base interactions energy: -418.431
where: short stacking energy: -150.175
Base-Backbone interact. energy: 0.044
local terms energy: -138.635379
where:
bonds (distance) C4'-P energy: -25.151
bonds (distance) P-C4' energy: -21.191
flat angles C4'-P-C4' energy: -27.993
flat angles P-C4'-P energy: -24.040
tors. eta vs tors. theta energy: -40.260
Dist. restrs. and SS energy: 0.362 (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: 367
Temperature: 1.300000
Total energy: -545.657793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.657793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.258382 (E_RNA)
where:
Base-Base interactions energy: -416.932
where: short stacking energy: -149.075
Base-Backbone interact. energy: 1.385
local terms energy: -130.711967
where:
bonds (distance) C4'-P energy: -15.547
bonds (distance) P-C4' energy: -23.143
flat angles C4'-P-C4' energy: -33.058
flat angles P-C4'-P energy: -17.301
tors. eta vs tors. theta energy: -41.663
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -527.746721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.746721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.526067 (E_RNA)
where:
Base-Base interactions energy: -409.131
where: short stacking energy: -151.403
Base-Backbone interact. energy: 6.519
local terms energy: -125.914174
where:
bonds (distance) C4'-P energy: -18.121
bonds (distance) P-C4' energy: -19.482
flat angles C4'-P-C4' energy: -31.417
flat angles P-C4'-P energy: -16.363
tors. eta vs tors. theta energy: -40.531
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -642.617444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.617444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.690929 (E_RNA)
where:
Base-Base interactions energy: -465.839
where: short stacking energy: -180.336
Base-Backbone interact. energy: -0.576
local terms energy: -176.275692
where:
bonds (distance) C4'-P energy: -34.090
bonds (distance) P-C4' energy: -28.961
flat angles C4'-P-C4' energy: -33.220
flat angles P-C4'-P energy: -27.454
tors. eta vs tors. theta energy: -52.551
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -628.426973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.426973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.571850 (E_RNA)
where:
Base-Base interactions energy: -455.862
where: short stacking energy: -175.195
Base-Backbone interact. energy: -0.003
local terms energy: -172.707263
where:
bonds (distance) C4'-P energy: -25.541
bonds (distance) P-C4' energy: -29.889
flat angles C4'-P-C4' energy: -33.273
flat angles P-C4'-P energy: -31.020
tors. eta vs tors. theta energy: -52.983
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -623.640630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.640630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.705229 (E_RNA)
where:
Base-Base interactions energy: -458.159
where: short stacking energy: -171.618
Base-Backbone interact. energy: -0.003
local terms energy: -165.543879
where:
bonds (distance) C4'-P energy: -25.852
bonds (distance) P-C4' energy: -30.346
flat angles C4'-P-C4' energy: -32.211
flat angles P-C4'-P energy: -24.034
tors. eta vs tors. theta energy: -53.101
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -620.242139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.242139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.557536 (E_RNA)
where:
Base-Base interactions energy: -452.265
where: short stacking energy: -178.258
Base-Backbone interact. energy: -0.179
local terms energy: -168.113956
where:
bonds (distance) C4'-P energy: -25.785
bonds (distance) P-C4' energy: -30.923
flat angles C4'-P-C4' energy: -34.158
flat angles P-C4'-P energy: -25.320
tors. eta vs tors. theta energy: -51.927
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -586.768490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.768490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.182506 (E_RNA)
where:
Base-Base interactions energy: -437.377
where: short stacking energy: -160.425
Base-Backbone interact. energy: 2.960
local terms energy: -152.765747
where:
bonds (distance) C4'-P energy: -28.343
bonds (distance) P-C4' energy: -29.703
flat angles C4'-P-C4' energy: -31.505
flat angles P-C4'-P energy: -17.403
tors. eta vs tors. theta energy: -45.811
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -574.890989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.890989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.297351 (E_RNA)
where:
Base-Base interactions energy: -429.290
where: short stacking energy: -159.590
Base-Backbone interact. energy: 0.686
local terms energy: -146.693679
where:
bonds (distance) C4'-P energy: -22.261
bonds (distance) P-C4' energy: -24.956
flat angles C4'-P-C4' energy: -32.587
flat angles P-C4'-P energy: -24.245
tors. eta vs tors. theta energy: -42.644
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -562.528261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.528261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.457498 (E_RNA)
where:
Base-Base interactions energy: -417.318
where: short stacking energy: -155.717
Base-Backbone interact. energy: -0.250
local terms energy: -145.888801
where:
bonds (distance) C4'-P energy: -21.093
bonds (distance) P-C4' energy: -29.643
flat angles C4'-P-C4' energy: -31.992
flat angles P-C4'-P energy: -18.905
tors. eta vs tors. theta energy: -44.255
Dist. restrs. and SS energy: 0.929 (S_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: 368
Temperature: 1.250000
Total energy: -548.328333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.328333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.932078 (E_RNA)
where:
Base-Base interactions energy: -415.123
where: short stacking energy: -151.678
Base-Backbone interact. energy: 2.806
local terms energy: -136.615339
where:
bonds (distance) C4'-P energy: -16.315
bonds (distance) P-C4' energy: -24.990
flat angles C4'-P-C4' energy: -28.610
flat angles P-C4'-P energy: -23.761
tors. eta vs tors. theta energy: -42.940
Dist. restrs. and SS energy: 0.604 (S_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: 368
Temperature: 1.300000
Total energy: -551.913934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.913934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.838871 (E_RNA)
where:
Base-Base interactions energy: -417.384
where: short stacking energy: -155.626
Base-Backbone interact. energy: -0.494
local terms energy: -134.960965
where:
bonds (distance) C4'-P energy: -8.416
bonds (distance) P-C4' energy: -31.090
flat angles C4'-P-C4' energy: -31.772
flat angles P-C4'-P energy: -22.073
tors. eta vs tors. theta energy: -41.609
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -544.587061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.587061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.141818 (E_RNA)
where:
Base-Base interactions energy: -412.226
where: short stacking energy: -162.334
Base-Backbone interact. energy: -0.494
local terms energy: -132.421738
where:
bonds (distance) C4'-P energy: -23.773
bonds (distance) P-C4' energy: -17.899
flat angles C4'-P-C4' energy: -30.341
flat angles P-C4'-P energy: -18.495
tors. eta vs tors. theta energy: -41.914
Dist. restrs. and SS energy: 0.555 (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: 4
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -626.578948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.578948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.625003 (E_RNA)
where:
Base-Base interactions energy: -461.763
where: short stacking energy: -170.664
Base-Backbone interact. energy: -0.075
local terms energy: -164.787503
where:
bonds (distance) C4'-P energy: -31.805
bonds (distance) P-C4' energy: -26.907
flat angles C4'-P-C4' energy: -32.488
flat angles P-C4'-P energy: -23.858
tors. eta vs tors. theta energy: -49.730
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -632.340903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.340903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.518151 (E_RNA)
where:
Base-Base interactions energy: -466.914
where: short stacking energy: -177.596
Base-Backbone interact. energy: 0.224
local terms energy: -166.671850
where:
bonds (distance) C4'-P energy: -26.003
bonds (distance) P-C4' energy: -29.876
flat angles C4'-P-C4' energy: -31.305
flat angles P-C4'-P energy: -25.918
tors. eta vs tors. theta energy: -53.570
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -617.558388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.558388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.762479 (E_RNA)
where:
Base-Base interactions energy: -459.728
where: short stacking energy: -176.446
Base-Backbone interact. energy: 0.274
local terms energy: -158.308650
where:
bonds (distance) C4'-P energy: -24.455
bonds (distance) P-C4' energy: -29.601
flat angles C4'-P-C4' energy: -28.674
flat angles P-C4'-P energy: -23.880
tors. eta vs tors. theta energy: -51.698
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -584.472221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.472221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.878359 (E_RNA)
where:
Base-Base interactions energy: -430.949
where: short stacking energy: -163.848
Base-Backbone interact. energy: 1.871
local terms energy: -155.799580
where:
bonds (distance) C4'-P energy: -24.898
bonds (distance) P-C4' energy: -31.258
flat angles C4'-P-C4' energy: -33.624
flat angles P-C4'-P energy: -22.950
tors. eta vs tors. theta energy: -43.069
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -618.386602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.386602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.610071 (E_RNA)
where:
Base-Base interactions energy: -463.062
where: short stacking energy: -180.894
Base-Backbone interact. energy: -0.007
local terms energy: -155.541554
where:
bonds (distance) C4'-P energy: -24.414
bonds (distance) P-C4' energy: -24.375
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -24.187
tors. eta vs tors. theta energy: -51.773
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -564.723511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.723511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.291979 (E_RNA)
where:
Base-Base interactions energy: -428.300
where: short stacking energy: -158.982
Base-Backbone interact. energy: -0.583
local terms energy: -136.408975
where:
bonds (distance) C4'-P energy: -20.294
bonds (distance) P-C4' energy: -21.213
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -21.833
tors. eta vs tors. theta energy: -43.537
Dist. restrs. and SS energy: 0.568 (S_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: 369
Temperature: 1.200000
Total energy: -537.190335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.190335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.883189 (E_RNA)
where:
Base-Base interactions energy: -401.184
where: short stacking energy: -143.117
Base-Backbone interact. energy: -0.383
local terms energy: -137.316162
where:
bonds (distance) C4'-P energy: -20.433
bonds (distance) P-C4' energy: -28.152
flat angles C4'-P-C4' energy: -30.036
flat angles P-C4'-P energy: -18.885
tors. eta vs tors. theta energy: -39.811
Dist. restrs. and SS energy: 1.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -549.058625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.058625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.533636 (E_RNA)
where:
Base-Base interactions energy: -408.458
where: short stacking energy: -145.436
Base-Backbone interact. energy: -0.535
local terms energy: -141.403937
where:
bonds (distance) C4'-P energy: -24.507
bonds (distance) P-C4' energy: -27.972
flat angles C4'-P-C4' energy: -25.160
flat angles P-C4'-P energy: -21.562
tors. eta vs tors. theta energy: -42.204
Dist. restrs. and SS energy: 0.475 (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: 9
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -540.193229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.193229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.280615 (E_RNA)
where:
Base-Base interactions energy: -405.152
where: short stacking energy: -149.128
Base-Backbone interact. energy: -0.088
local terms energy: -136.040961
where:
bonds (distance) C4'-P energy: -18.348
bonds (distance) P-C4' energy: -26.595
flat angles C4'-P-C4' energy: -29.815
flat angles P-C4'-P energy: -17.857
tors. eta vs tors. theta energy: -43.425
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -549.083757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.083757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.394528 (E_RNA)
where:
Base-Base interactions energy: -411.035
where: short stacking energy: -152.126
Base-Backbone interact. energy: 2.198
local terms energy: -141.557568
where:
bonds (distance) C4'-P energy: -28.642
bonds (distance) P-C4' energy: -22.499
flat angles C4'-P-C4' energy: -30.505
flat angles P-C4'-P energy: -18.831
tors. eta vs tors. theta energy: -41.079
Dist. restrs. and SS energy: 1.311 (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: 8
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -639.722796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.722796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.842532 (E_RNA)
where:
Base-Base interactions energy: -458.893
where: short stacking energy: -172.988
Base-Backbone interact. energy: -0.156
local terms energy: -180.793448
where:
bonds (distance) C4'-P energy: -31.138
bonds (distance) P-C4' energy: -29.425
flat angles C4'-P-C4' energy: -37.049
flat angles P-C4'-P energy: -28.054
tors. eta vs tors. theta energy: -55.127
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -628.209769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.209769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.458120 (E_RNA)
where:
Base-Base interactions energy: -459.993
where: short stacking energy: -181.767
Base-Backbone interact. energy: -0.075
local terms energy: -168.389699
where:
bonds (distance) C4'-P energy: -29.493
bonds (distance) P-C4' energy: -32.009
flat angles C4'-P-C4' energy: -32.661
flat angles P-C4'-P energy: -20.706
tors. eta vs tors. theta energy: -53.520
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -620.655979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.655979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.000932 (E_RNA)
where:
Base-Base interactions energy: -461.448
where: short stacking energy: -171.915
Base-Backbone interact. energy: -0.002
local terms energy: -159.550690
where:
bonds (distance) C4'-P energy: -31.555
bonds (distance) P-C4' energy: -30.689
flat angles C4'-P-C4' energy: -29.335
flat angles P-C4'-P energy: -17.748
tors. eta vs tors. theta energy: -50.224
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -581.665984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.665984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.997384 (E_RNA)
where:
Base-Base interactions energy: -426.628
where: short stacking energy: -159.126
Base-Backbone interact. energy: -1.097
local terms energy: -154.272454
where:
bonds (distance) C4'-P energy: -24.890
bonds (distance) P-C4' energy: -24.772
flat angles C4'-P-C4' energy: -34.032
flat angles P-C4'-P energy: -28.996
tors. eta vs tors. theta energy: -41.582
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -605.063564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.063564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.631221 (E_RNA)
where:
Base-Base interactions energy: -451.513
where: short stacking energy: -172.343
Base-Backbone interact. energy: -0.289
local terms energy: -153.828714
where:
bonds (distance) C4'-P energy: -21.805
bonds (distance) P-C4' energy: -25.659
flat angles C4'-P-C4' energy: -33.225
flat angles P-C4'-P energy: -22.127
tors. eta vs tors. theta energy: -51.012
Dist. restrs. and SS energy: 0.568 (S_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: 370
Temperature: 1.150000
Total energy: -567.194482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.194482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.486251 (E_RNA)
where:
Base-Base interactions energy: -428.290
where: short stacking energy: -151.745
Base-Backbone interact. energy: -1.164
local terms energy: -138.032109
where:
bonds (distance) C4'-P energy: -23.838
bonds (distance) P-C4' energy: -27.668
flat angles C4'-P-C4' energy: -28.785
flat angles P-C4'-P energy: -19.825
tors. eta vs tors. theta energy: -37.916
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -551.136711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.136711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.446320 (E_RNA)
where:
Base-Base interactions energy: -403.765
where: short stacking energy: -147.837
Base-Backbone interact. energy: -0.320
local terms energy: -148.717909
where:
bonds (distance) C4'-P energy: -15.906
bonds (distance) P-C4' energy: -27.870
flat angles C4'-P-C4' energy: -35.241
flat angles P-C4'-P energy: -25.998
tors. eta vs tors. theta energy: -43.704
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -545.095827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.095827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.980761 (E_RNA)
where:
Base-Base interactions energy: -403.408
where: short stacking energy: -146.549
Base-Backbone interact. energy: -0.179
local terms energy: -144.394458
where:
bonds (distance) C4'-P energy: -21.237
bonds (distance) P-C4' energy: -30.691
flat angles C4'-P-C4' energy: -27.620
flat angles P-C4'-P energy: -24.104
tors. eta vs tors. theta energy: -40.742
Dist. restrs. and SS energy: 2.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -553.866028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.866028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.239283 (E_RNA)
where:
Base-Base interactions energy: -419.609
where: short stacking energy: -158.260
Base-Backbone interact. energy: -1.438
local terms energy: -134.191633
where:
bonds (distance) C4'-P energy: -24.104
bonds (distance) P-C4' energy: -23.999
flat angles C4'-P-C4' energy: -22.622
flat angles P-C4'-P energy: -21.352
tors. eta vs tors. theta energy: -42.114
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -542.767442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.767442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.352126 (E_RNA)
where:
Base-Base interactions energy: -420.852
where: short stacking energy: -157.509
Base-Backbone interact. energy: 1.116
local terms energy: -123.616287
where:
bonds (distance) C4'-P energy: -24.552
bonds (distance) P-C4' energy: -25.064
flat angles C4'-P-C4' energy: -21.712
flat angles P-C4'-P energy: -14.028
tors. eta vs tors. theta energy: -38.260
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -634.147711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.147711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.840154 (E_RNA)
where:
Base-Base interactions energy: -460.719
where: short stacking energy: -176.847
Base-Backbone interact. energy: -0.007
local terms energy: -174.114415
where:
bonds (distance) C4'-P energy: -30.510
bonds (distance) P-C4' energy: -31.812
flat angles C4'-P-C4' energy: -36.061
flat angles P-C4'-P energy: -24.213
tors. eta vs tors. theta energy: -51.518
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -632.445124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.445124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.021655 (E_RNA)
where:
Base-Base interactions energy: -457.222
where: short stacking energy: -177.603
Base-Backbone interact. energy: -0.333
local terms energy: -175.553732
where:
bonds (distance) C4'-P energy: -30.210
bonds (distance) P-C4' energy: -34.043
flat angles C4'-P-C4' energy: -34.159
flat angles P-C4'-P energy: -25.470
tors. eta vs tors. theta energy: -51.671
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -614.776538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.776538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.149948 (E_RNA)
where:
Base-Base interactions energy: -447.167
where: short stacking energy: -166.389
Base-Backbone interact. energy: -0.211
local terms energy: -167.771686
where:
bonds (distance) C4'-P energy: -27.017
bonds (distance) P-C4' energy: -26.595
flat angles C4'-P-C4' energy: -35.494
flat angles P-C4'-P energy: -26.962
tors. eta vs tors. theta energy: -51.704
Dist. restrs. and SS energy: 0.373 (S_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: 371
Temperature: 1.050000
Total energy: -619.633491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.633491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.898556 (E_RNA)
where:
Base-Base interactions energy: -459.591
where: short stacking energy: -174.026
Base-Backbone interact. energy: -0.001
local terms energy: -162.751438
where:
bonds (distance) C4'-P energy: -25.953
bonds (distance) P-C4' energy: -24.246
flat angles C4'-P-C4' energy: -35.286
flat angles P-C4'-P energy: -25.289
tors. eta vs tors. theta energy: -51.978
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.445 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -580.476839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.476839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.013321 (E_RNA)
where:
Base-Base interactions energy: -430.703
where: short stacking energy: -157.904
Base-Backbone interact. energy: 1.194
local terms energy: -151.504525
where:
bonds (distance) C4'-P energy: -31.792
bonds (distance) P-C4' energy: -25.731
flat angles C4'-P-C4' energy: -30.502
flat angles P-C4'-P energy: -21.143
tors. eta vs tors. theta energy: -42.336
Dist. restrs. and SS energy: 0.536 (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: 371
Temperature: 1.150000
Total energy: -568.898553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.898553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.507788 (E_RNA)
where:
Base-Base interactions energy: -421.915
where: short stacking energy: -155.511
Base-Backbone interact. energy: -0.749
local terms energy: -146.843600
where:
bonds (distance) C4'-P energy: -27.896
bonds (distance) P-C4' energy: -24.852
flat angles C4'-P-C4' energy: -31.658
flat angles P-C4'-P energy: -19.262
tors. eta vs tors. theta energy: -43.175
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -558.864476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.864476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.791856 (E_RNA)
where:
Base-Base interactions energy: -413.821
where: short stacking energy: -153.611
Base-Backbone interact. energy: 5.124
local terms energy: -151.093992
where:
bonds (distance) C4'-P energy: -24.349
bonds (distance) P-C4' energy: -31.381
flat angles C4'-P-C4' energy: -33.831
flat angles P-C4'-P energy: -22.083
tors. eta vs tors. theta energy: -39.451
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -547.075494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.075494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.347097 (E_RNA)
where:
Base-Base interactions energy: -397.428
where: short stacking energy: -140.741
Base-Backbone interact. energy: -0.564
local terms energy: -150.355660
where:
bonds (distance) C4'-P energy: -30.529
bonds (distance) P-C4' energy: -29.332
flat angles C4'-P-C4' energy: -23.763
flat angles P-C4'-P energy: -24.330
tors. eta vs tors. theta energy: -42.402
Dist. restrs. and SS energy: 1.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -558.610793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.610793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.226009 (E_RNA)
where:
Base-Base interactions energy: -401.554
where: short stacking energy: -138.964
Base-Backbone interact. energy: 0.779
local terms energy: -158.451570
where:
bonds (distance) C4'-P energy: -25.138
bonds (distance) P-C4' energy: -30.951
flat angles C4'-P-C4' energy: -30.912
flat angles P-C4'-P energy: -26.966
tors. eta vs tors. theta energy: -44.485
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -510.065141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.065141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.483208 (E_RNA)
where:
Base-Base interactions energy: -385.939
where: short stacking energy: -138.466
Base-Backbone interact. energy: 0.617
local terms energy: -126.161925
where:
bonds (distance) C4'-P energy: -23.686
bonds (distance) P-C4' energy: -19.046
flat angles C4'-P-C4' energy: -27.831
flat angles P-C4'-P energy: -15.712
tors. eta vs tors. theta energy: -39.888
Dist. restrs. and SS energy: 1.418 (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: 2
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -635.589445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.589445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.678471 (E_RNA)
where:
Base-Base interactions energy: -464.097
where: short stacking energy: -176.723
Base-Backbone interact. energy: -0.413
local terms energy: -171.168751
where:
bonds (distance) C4'-P energy: -23.736
bonds (distance) P-C4' energy: -33.643
flat angles C4'-P-C4' energy: -34.157
flat angles P-C4'-P energy: -26.344
tors. eta vs tors. theta energy: -53.289
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -631.259879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.259879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.565931 (E_RNA)
where:
Base-Base interactions energy: -461.469
where: short stacking energy: -173.720
Base-Backbone interact. energy: -0.156
local terms energy: -169.940364
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -27.684
flat angles C4'-P-C4' energy: -35.733
flat angles P-C4'-P energy: -26.168
tors. eta vs tors. theta energy: -51.993
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -619.977610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.977610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.068277 (E_RNA)
where:
Base-Base interactions energy: -452.310
where: short stacking energy: -166.093
Base-Backbone interact. energy: -0.000
local terms energy: -167.757701
where:
bonds (distance) C4'-P energy: -28.785
bonds (distance) P-C4' energy: -25.731
flat angles C4'-P-C4' energy: -34.725
flat angles P-C4'-P energy: -28.631
tors. eta vs tors. theta energy: -49.885
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -617.046811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.046811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.099851 (E_RNA)
where:
Base-Base interactions energy: -459.497
where: short stacking energy: -175.924
Base-Backbone interact. energy: -0.043
local terms energy: -157.560045
where:
bonds (distance) C4'-P energy: -23.914
bonds (distance) P-C4' energy: -27.393
flat angles C4'-P-C4' energy: -34.534
flat angles P-C4'-P energy: -17.607
tors. eta vs tors. theta energy: -54.112
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -565.544559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.544559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.274569 (E_RNA)
where:
Base-Base interactions energy: -422.056
where: short stacking energy: -155.589
Base-Backbone interact. energy: -0.705
local terms energy: -146.513493
where:
bonds (distance) C4'-P energy: -26.349
bonds (distance) P-C4' energy: -28.558
flat angles C4'-P-C4' energy: -29.531
flat angles P-C4'-P energy: -21.312
tors. eta vs tors. theta energy: -40.764
Dist. restrs. and SS energy: 3.730 (S_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: 372
Temperature: 1.150000
Total energy: -579.127306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.127306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.204948 (E_RNA)
where:
Base-Base interactions energy: -427.243
where: short stacking energy: -156.218
Base-Backbone interact. energy: 3.670
local terms energy: -155.631412
where:
bonds (distance) C4'-P energy: -22.961
bonds (distance) P-C4' energy: -30.335
flat angles C4'-P-C4' energy: -35.753
flat angles P-C4'-P energy: -23.140
tors. eta vs tors. theta energy: -43.443
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -563.119488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.119488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.864324 (E_RNA)
where:
Base-Base interactions energy: -431.557
where: short stacking energy: -157.905
Base-Backbone interact. energy: 1.851
local terms energy: -134.158530
where:
bonds (distance) C4'-P energy: -23.222
bonds (distance) P-C4' energy: -26.087
flat angles C4'-P-C4' energy: -23.995
flat angles P-C4'-P energy: -19.469
tors. eta vs tors. theta energy: -41.385
Dist. restrs. and SS energy: 0.745 (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: 9
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -549.492333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.492333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.561373 (E_RNA)
where:
Base-Base interactions energy: -404.027
where: short stacking energy: -153.396
Base-Backbone interact. energy: 2.289
local terms energy: -149.823736
where:
bonds (distance) C4'-P energy: -25.628
bonds (distance) P-C4' energy: -23.678
flat angles C4'-P-C4' energy: -33.949
flat angles P-C4'-P energy: -23.165
tors. eta vs tors. theta energy: -43.403
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -529.699555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.699555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.173409 (E_RNA)
where:
Base-Base interactions energy: -413.282
where: short stacking energy: -151.957
Base-Backbone interact. energy: 5.153
local terms energy: -122.044234
where:
bonds (distance) C4'-P energy: -14.636
bonds (distance) P-C4' energy: -18.168
flat angles C4'-P-C4' energy: -28.108
flat angles P-C4'-P energy: -21.931
tors. eta vs tors. theta energy: -39.202
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -527.113474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.113474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.011216 (E_RNA)
where:
Base-Base interactions energy: -407.067
where: short stacking energy: -157.330
Base-Backbone interact. energy: 0.334
local terms energy: -125.278009
where:
bonds (distance) C4'-P energy: -20.466
bonds (distance) P-C4' energy: -20.806
flat angles C4'-P-C4' energy: -29.921
flat angles P-C4'-P energy: -15.360
tors. eta vs tors. theta energy: -38.726
Dist. restrs. and SS energy: 4.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -641.623379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.623379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.926136 (E_RNA)
where:
Base-Base interactions energy: -467.723
where: short stacking energy: -178.569
Base-Backbone interact. energy: -0.001
local terms energy: -174.201667
where:
bonds (distance) C4'-P energy: -34.090
bonds (distance) P-C4' energy: -29.312
flat angles C4'-P-C4' energy: -32.734
flat angles P-C4'-P energy: -24.335
tors. eta vs tors. theta energy: -53.731
Dist. restrs. and SS energy: 0.303 (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: 8
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -632.511714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.511714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.717712 (E_RNA)
where:
Base-Base interactions energy: -460.385
where: short stacking energy: -179.084
Base-Backbone interact. energy: 0.195
local terms energy: -172.527915
where:
bonds (distance) C4'-P energy: -27.700
bonds (distance) P-C4' energy: -32.724
flat angles C4'-P-C4' energy: -34.532
flat angles P-C4'-P energy: -25.805
tors. eta vs tors. theta energy: -51.767
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -612.898409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.898409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.162190 (E_RNA)
where:
Base-Base interactions energy: -452.002
where: short stacking energy: -170.575
Base-Backbone interact. energy: -0.001
local terms energy: -161.817834
where:
bonds (distance) C4'-P energy: -26.617
bonds (distance) P-C4' energy: -29.152
flat angles C4'-P-C4' energy: -27.681
flat angles P-C4'-P energy: -28.468
tors. eta vs tors. theta energy: -49.900
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -588.555299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.555299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.061226 (E_RNA)
where:
Base-Base interactions energy: -433.804
where: short stacking energy: -163.622
Base-Backbone interact. energy: 1.898
local terms energy: -157.698050
where:
bonds (distance) C4'-P energy: -27.148
bonds (distance) P-C4' energy: -29.603
flat angles C4'-P-C4' energy: -33.855
flat angles P-C4'-P energy: -25.516
tors. eta vs tors. theta energy: -41.575
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -607.157475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.157475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.366802 (E_RNA)
where:
Base-Base interactions energy: -445.626
where: short stacking energy: -166.157
Base-Backbone interact. energy: -0.015
local terms energy: -161.725652
where:
bonds (distance) C4'-P energy: -25.598
bonds (distance) P-C4' energy: -27.620
flat angles C4'-P-C4' energy: -30.616
flat angles P-C4'-P energy: -25.038
tors. eta vs tors. theta energy: -52.854
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -573.639279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.639279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.272568 (E_RNA)
where:
Base-Base interactions energy: -432.165
where: short stacking energy: -165.662
Base-Backbone interact. energy: 1.628
local terms energy: -143.735404
where:
bonds (distance) C4'-P energy: -25.892
bonds (distance) P-C4' energy: -21.258
flat angles C4'-P-C4' energy: -32.218
flat angles P-C4'-P energy: -22.453
tors. eta vs tors. theta energy: -41.915
Dist. restrs. and SS energy: 0.633 (S_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: 373
Temperature: 1.200000
Total energy: -546.028892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.028892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.640223 (E_RNA)
where:
Base-Base interactions energy: -402.000
where: short stacking energy: -145.202
Base-Backbone interact. energy: 1.861
local terms energy: -146.501011
where:
bonds (distance) C4'-P energy: -23.829
bonds (distance) P-C4' energy: -26.689
flat angles C4'-P-C4' energy: -28.982
flat angles P-C4'-P energy: -21.524
tors. eta vs tors. theta energy: -45.477
Dist. restrs. and SS energy: 0.611 (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: 1
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -535.476143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.476143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.085622 (E_RNA)
where:
Base-Base interactions energy: -396.145
where: short stacking energy: -150.819
Base-Backbone interact. energy: 0.000
local terms energy: -140.940426
where:
bonds (distance) C4'-P energy: -24.049
bonds (distance) P-C4' energy: -27.772
flat angles C4'-P-C4' energy: -27.216
flat angles P-C4'-P energy: -18.979
tors. eta vs tors. theta energy: -42.925
Dist. restrs. and SS energy: 1.609 (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: 9
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -539.228706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.228706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.432210 (E_RNA)
where:
Base-Base interactions energy: -399.337
where: short stacking energy: -150.620
Base-Backbone interact. energy: -0.308
local terms energy: -142.787381
where:
bonds (distance) C4'-P energy: -23.165
bonds (distance) P-C4' energy: -30.309
flat angles C4'-P-C4' energy: -29.827
flat angles P-C4'-P energy: -16.958
tors. eta vs tors. theta energy: -42.529
Dist. restrs. and SS energy: 3.204 (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: 7
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -536.335645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.335645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.527508 (E_RNA)
where:
Base-Base interactions energy: -406.827
where: short stacking energy: -145.417
Base-Backbone interact. energy: -0.531
local terms energy: -130.169391
where:
bonds (distance) C4'-P energy: -22.506
bonds (distance) P-C4' energy: -22.283
flat angles C4'-P-C4' energy: -29.475
flat angles P-C4'-P energy: -17.072
tors. eta vs tors. theta energy: -38.833
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -637.485621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.485621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.687260 (E_RNA)
where:
Base-Base interactions energy: -466.149
where: short stacking energy: -178.396
Base-Backbone interact. energy: -0.000
local terms energy: -171.538221
where:
bonds (distance) C4'-P energy: -34.549
bonds (distance) P-C4' energy: -27.523
flat angles C4'-P-C4' energy: -34.662
flat angles P-C4'-P energy: -23.589
tors. eta vs tors. theta energy: -51.216
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -637.340366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.340366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.477424 (E_RNA)
where:
Base-Base interactions energy: -470.018
where: short stacking energy: -180.801
Base-Backbone interact. energy: -0.001
local terms energy: -167.458990
where:
bonds (distance) C4'-P energy: -24.105
bonds (distance) P-C4' energy: -27.438
flat angles C4'-P-C4' energy: -35.912
flat angles P-C4'-P energy: -25.992
tors. eta vs tors. theta energy: -54.012
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -612.428329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.428329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.681559 (E_RNA)
where:
Base-Base interactions energy: -445.663
where: short stacking energy: -171.212
Base-Backbone interact. energy: -0.001
local terms energy: -167.017238
where:
bonds (distance) C4'-P energy: -29.017
bonds (distance) P-C4' energy: -27.173
flat angles C4'-P-C4' energy: -34.221
flat angles P-C4'-P energy: -25.179
tors. eta vs tors. theta energy: -51.427
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -586.876342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.876342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.073068 (E_RNA)
where:
Base-Base interactions energy: -436.334
where: short stacking energy: -161.486
Base-Backbone interact. energy: -0.026
local terms energy: -150.955543
where:
bonds (distance) C4'-P energy: -22.428
bonds (distance) P-C4' energy: -28.557
flat angles C4'-P-C4' energy: -35.020
flat angles P-C4'-P energy: -24.114
tors. eta vs tors. theta energy: -40.836
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -577.216585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.216585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.710153 (E_RNA)
where:
Base-Base interactions energy: -434.444
where: short stacking energy: -159.790
Base-Backbone interact. energy: -0.457
local terms energy: -142.809228
where:
bonds (distance) C4'-P energy: -29.287
bonds (distance) P-C4' energy: -21.281
flat angles C4'-P-C4' energy: -29.050
flat angles P-C4'-P energy: -20.624
tors. eta vs tors. theta energy: -42.567
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -596.246258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.246258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.757759 (E_RNA)
where:
Base-Base interactions energy: -439.431
where: short stacking energy: -165.138
Base-Backbone interact. energy: -0.003
local terms energy: -157.922347
where:
bonds (distance) C4'-P energy: -22.469
bonds (distance) P-C4' energy: -30.846
flat angles C4'-P-C4' energy: -34.307
flat angles P-C4'-P energy: -18.863
tors. eta vs tors. theta energy: -51.438
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -547.575111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.575111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.142027 (E_RNA)
where:
Base-Base interactions energy: -407.546
where: short stacking energy: -147.604
Base-Backbone interact. energy: -0.056
local terms energy: -140.540085
where:
bonds (distance) C4'-P energy: -22.945
bonds (distance) P-C4' energy: -19.819
flat angles C4'-P-C4' energy: -30.405
flat angles P-C4'-P energy: -25.617
tors. eta vs tors. theta energy: -41.754
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -522.182137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.182137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.858154 (E_RNA)
where:
Base-Base interactions energy: -386.526
where: short stacking energy: -135.348
Base-Backbone interact. energy: -0.179
local terms energy: -136.153130
where:
bonds (distance) C4'-P energy: -22.168
bonds (distance) P-C4' energy: -25.792
flat angles C4'-P-C4' energy: -27.341
flat angles P-C4'-P energy: -22.551
tors. eta vs tors. theta energy: -38.302
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -537.788130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.788130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.028453 (E_RNA)
where:
Base-Base interactions energy: -404.486
where: short stacking energy: -152.126
Base-Backbone interact. energy: -1.226
local terms energy: -132.317351
where:
bonds (distance) C4'-P energy: -13.798
bonds (distance) P-C4' energy: -29.184
flat angles C4'-P-C4' energy: -27.062
flat angles P-C4'-P energy: -23.106
tors. eta vs tors. theta energy: -39.167
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -526.866081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.866081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.940527 (E_RNA)
where:
Base-Base interactions energy: -398.525
where: short stacking energy: -150.261
Base-Backbone interact. energy: 1.269
local terms energy: -132.684248
where:
bonds (distance) C4'-P energy: -21.980
bonds (distance) P-C4' energy: -25.567
flat angles C4'-P-C4' energy: -25.172
flat angles P-C4'-P energy: -19.597
tors. eta vs tors. theta energy: -40.369
Dist. restrs. and SS energy: 3.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -643.824130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.824130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.961663 (E_RNA)
where:
Base-Base interactions energy: -466.323
where: short stacking energy: -177.130
Base-Backbone interact. energy: -0.123
local terms energy: -177.515976
where:
bonds (distance) C4'-P energy: -32.529
bonds (distance) P-C4' energy: -30.455
flat angles C4'-P-C4' energy: -34.503
flat angles P-C4'-P energy: -27.085
tors. eta vs tors. theta energy: -52.945
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -623.012266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.012266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.411275 (E_RNA)
where:
Base-Base interactions energy: -453.598
where: short stacking energy: -176.279
Base-Backbone interact. energy: -0.000
local terms energy: -170.462415
where:
bonds (distance) C4'-P energy: -27.655
bonds (distance) P-C4' energy: -30.793
flat angles C4'-P-C4' energy: -35.306
flat angles P-C4'-P energy: -23.978
tors. eta vs tors. theta energy: -52.731
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -624.418484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.418484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.794072 (E_RNA)
where:
Base-Base interactions energy: -468.825
where: short stacking energy: -181.732
Base-Backbone interact. energy: -0.588
local terms energy: -155.462689
where:
bonds (distance) C4'-P energy: -19.208
bonds (distance) P-C4' energy: -23.565
flat angles C4'-P-C4' energy: -32.532
flat angles P-C4'-P energy: -27.944
tors. eta vs tors. theta energy: -52.214
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -583.439679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.439679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.563055 (E_RNA)
where:
Base-Base interactions energy: -429.915
where: short stacking energy: -160.466
Base-Backbone interact. energy: -0.415
local terms energy: -153.233405
where:
bonds (distance) C4'-P energy: -29.904
bonds (distance) P-C4' energy: -26.436
flat angles C4'-P-C4' energy: -32.120
flat angles P-C4'-P energy: -22.496
tors. eta vs tors. theta energy: -42.277
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -580.648553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.648553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.226745 (E_RNA)
where:
Base-Base interactions energy: -428.112
where: short stacking energy: -159.091
Base-Backbone interact. energy: -1.096
local terms energy: -152.019250
where:
bonds (distance) C4'-P energy: -19.591
bonds (distance) P-C4' energy: -31.877
flat angles C4'-P-C4' energy: -30.467
flat angles P-C4'-P energy: -26.672
tors. eta vs tors. theta energy: -43.412
Dist. restrs. and SS energy: 0.578 (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: 3
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -574.920175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.920175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.498720 (E_RNA)
where:
Base-Base interactions energy: -411.242
where: short stacking energy: -145.132
Base-Backbone interact. energy: 0.048
local terms energy: -164.305080
where:
bonds (distance) C4'-P energy: -31.482
bonds (distance) P-C4' energy: -30.626
flat angles C4'-P-C4' energy: -33.212
flat angles P-C4'-P energy: -24.431
tors. eta vs tors. theta energy: -44.555
Dist. restrs. and SS energy: 0.579 (S_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: 375
Temperature: 1.200000
Total energy: -592.978215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.978215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.129161 (E_RNA)
where:
Base-Base interactions energy: -433.397
where: short stacking energy: -165.634
Base-Backbone interact. energy: -0.005
local terms energy: -159.727148
where:
bonds (distance) C4'-P energy: -28.350
bonds (distance) P-C4' energy: -28.702
flat angles C4'-P-C4' energy: -28.379
flat angles P-C4'-P energy: -24.066
tors. eta vs tors. theta energy: -50.230
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -543.471198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.471198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.305237 (E_RNA)
where:
Base-Base interactions energy: -404.006
where: short stacking energy: -150.971
Base-Backbone interact. energy: -0.844
local terms energy: -139.455208
where:
bonds (distance) C4'-P energy: -27.872
bonds (distance) P-C4' energy: -18.364
flat angles C4'-P-C4' energy: -29.058
flat angles P-C4'-P energy: -25.398
tors. eta vs tors. theta energy: -38.762
Dist. restrs. and SS energy: 0.834 (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: 1
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -515.536191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.536191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.575169 (E_RNA)
where:
Base-Base interactions energy: -381.790
where: short stacking energy: -136.140
Base-Backbone interact. energy: -0.084
local terms energy: -136.701661
where:
bonds (distance) C4'-P energy: -19.074
bonds (distance) P-C4' energy: -28.634
flat angles C4'-P-C4' energy: -27.065
flat angles P-C4'-P energy: -21.307
tors. eta vs tors. theta energy: -40.621
Dist. restrs. and SS energy: 3.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -516.966544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.966544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.271380 (E_RNA)
where:
Base-Base interactions energy: -400.093
where: short stacking energy: -139.065
Base-Backbone interact. energy: 1.101
local terms energy: -120.279205
where:
bonds (distance) C4'-P energy: -29.045
bonds (distance) P-C4' energy: -12.555
flat angles C4'-P-C4' energy: -22.353
flat angles P-C4'-P energy: -14.647
tors. eta vs tors. theta energy: -41.679
Dist. restrs. and SS energy: 2.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -640.438506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.438506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.839809 (E_RNA)
where:
Base-Base interactions energy: -474.664
where: short stacking energy: -182.299
Base-Backbone interact. energy: -0.001
local terms energy: -166.852849
where:
bonds (distance) C4'-P energy: -25.415
bonds (distance) P-C4' energy: -29.344
flat angles C4'-P-C4' energy: -33.046
flat angles P-C4'-P energy: -25.963
tors. eta vs tors. theta energy: -53.084
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -635.362587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.362587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.716897 (E_RNA)
where:
Base-Base interactions energy: -464.377
where: short stacking energy: -180.959
Base-Backbone interact. energy: -0.588
local terms energy: -170.857404
where:
bonds (distance) C4'-P energy: -25.429
bonds (distance) P-C4' energy: -31.249
flat angles C4'-P-C4' energy: -34.904
flat angles P-C4'-P energy: -28.761
tors. eta vs tors. theta energy: -50.515
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -600.884779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.884779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.258121 (E_RNA)
where:
Base-Base interactions energy: -451.617
where: short stacking energy: -168.073
Base-Backbone interact. energy: 1.597
local terms energy: -151.237346
where:
bonds (distance) C4'-P energy: -25.056
bonds (distance) P-C4' energy: -24.579
flat angles C4'-P-C4' energy: -34.529
flat angles P-C4'-P energy: -23.547
tors. eta vs tors. theta energy: -43.526
Dist. restrs. and SS energy: 0.373 (S_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: 376
Temperature: 1.050000
Total energy: -613.676406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.676406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.384029 (E_RNA)
where:
Base-Base interactions energy: -448.839
where: short stacking energy: -170.676
Base-Backbone interact. energy: -0.001
local terms energy: -165.581857
where:
bonds (distance) C4'-P energy: -31.256
bonds (distance) P-C4' energy: -29.304
flat angles C4'-P-C4' energy: -29.831
flat angles P-C4'-P energy: -24.801
tors. eta vs tors. theta energy: -50.390
Dist. restrs. and SS energy: 0.708 (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: 3
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -582.315843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.315843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.873516 (E_RNA)
where:
Base-Base interactions energy: -437.446
where: short stacking energy: -163.773
Base-Backbone interact. energy: 0.419
local terms energy: -145.846648
where:
bonds (distance) C4'-P energy: -26.158
bonds (distance) P-C4' energy: -25.254
flat angles C4'-P-C4' energy: -32.832
flat angles P-C4'-P energy: -18.548
tors. eta vs tors. theta energy: -43.054
Dist. restrs. and SS energy: 0.558 (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: 10
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -587.166686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.166686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.524333 (E_RNA)
where:
Base-Base interactions energy: -437.012
where: short stacking energy: -156.881
Base-Backbone interact. energy: 0.816
local terms energy: -151.328728
where:
bonds (distance) C4'-P energy: -21.731
bonds (distance) P-C4' energy: -27.095
flat angles C4'-P-C4' energy: -34.709
flat angles P-C4'-P energy: -25.809
tors. eta vs tors. theta energy: -41.984
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -591.133942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.133942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.520691 (E_RNA)
where:
Base-Base interactions energy: -430.699
where: short stacking energy: -164.697
Base-Backbone interact. energy: -0.001
local terms energy: -160.820607
where:
bonds (distance) C4'-P energy: -30.339
bonds (distance) P-C4' energy: -22.741
flat angles C4'-P-C4' energy: -37.678
flat angles P-C4'-P energy: -19.931
tors. eta vs tors. theta energy: -50.132
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -548.900037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.900037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.715603 (E_RNA)
where:
Base-Base interactions energy: -402.689
where: short stacking energy: -147.406
Base-Backbone interact. energy: -2.022
local terms energy: -145.003942
where:
bonds (distance) C4'-P energy: -26.256
bonds (distance) P-C4' energy: -31.066
flat angles C4'-P-C4' energy: -24.953
flat angles P-C4'-P energy: -18.329
tors. eta vs tors. theta energy: -44.400
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -512.612075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.612075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.525501 (E_RNA)
where:
Base-Base interactions energy: -378.817
where: short stacking energy: -136.053
Base-Backbone interact. energy: -0.436
local terms energy: -134.273155
where:
bonds (distance) C4'-P energy: -20.982
bonds (distance) P-C4' energy: -28.030
flat angles C4'-P-C4' energy: -29.047
flat angles P-C4'-P energy: -20.731
tors. eta vs tors. theta energy: -35.483
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -507.558117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.558117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.976155 (E_RNA)
where:
Base-Base interactions energy: -373.742
where: short stacking energy: -140.043
Base-Backbone interact. energy: 2.523
local terms energy: -136.757298
where:
bonds (distance) C4'-P energy: -23.530
bonds (distance) P-C4' energy: -22.577
flat angles C4'-P-C4' energy: -29.082
flat angles P-C4'-P energy: -23.169
tors. eta vs tors. theta energy: -38.399
Dist. restrs. and SS energy: 0.418 (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: 4
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -645.277422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.277422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.837555 (E_RNA)
where:
Base-Base interactions energy: -470.472
where: short stacking energy: -178.557
Base-Backbone interact. energy: -0.005
local terms energy: -177.143024
where:
bonds (distance) C4'-P energy: -34.728
bonds (distance) P-C4' energy: -32.773
flat angles C4'-P-C4' energy: -32.789
flat angles P-C4'-P energy: -27.243
tors. eta vs tors. theta energy: -49.611
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -630.474750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.474750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.707429 (E_RNA)
where:
Base-Base interactions energy: -466.837
where: short stacking energy: -181.007
Base-Backbone interact. energy: -0.000
local terms energy: -163.870175
where:
bonds (distance) C4'-P energy: -22.949
bonds (distance) P-C4' energy: -29.274
flat angles C4'-P-C4' energy: -32.207
flat angles P-C4'-P energy: -26.368
tors. eta vs tors. theta energy: -53.072
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -593.650522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.650522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.289643 (E_RNA)
where:
Base-Base interactions energy: -449.362
where: short stacking energy: -163.066
Base-Backbone interact. energy: -0.557
local terms energy: -144.370600
where:
bonds (distance) C4'-P energy: -24.590
bonds (distance) P-C4' energy: -25.860
flat angles C4'-P-C4' energy: -28.905
flat angles P-C4'-P energy: -23.594
tors. eta vs tors. theta energy: -41.421
Dist. restrs. and SS energy: 0.639 (S_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: 377
Temperature: 1.050000
Total energy: -581.350746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.350746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.481226 (E_RNA)
where:
Base-Base interactions energy: -432.544
where: short stacking energy: -160.001
Base-Backbone interact. energy: -0.589
local terms energy: -148.348023
where:
bonds (distance) C4'-P energy: -19.877
bonds (distance) P-C4' energy: -25.798
flat angles C4'-P-C4' energy: -36.010
flat angles P-C4'-P energy: -24.991
tors. eta vs tors. theta energy: -41.672
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -605.501569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.501569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.784700 (E_RNA)
where:
Base-Base interactions energy: -445.270
where: short stacking energy: -170.174
Base-Backbone interact. energy: -0.238
local terms energy: -160.838237
where:
bonds (distance) C4'-P energy: -24.680
bonds (distance) P-C4' energy: -27.880
flat angles C4'-P-C4' energy: -33.789
flat angles P-C4'-P energy: -22.360
tors. eta vs tors. theta energy: -52.128
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -606.069883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.069883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.208555 (E_RNA)
where:
Base-Base interactions energy: -451.907
where: short stacking energy: -172.133
Base-Backbone interact. energy: -0.001
local terms energy: -154.300889
where:
bonds (distance) C4'-P energy: -25.023
bonds (distance) P-C4' energy: -20.149
flat angles C4'-P-C4' energy: -33.526
flat angles P-C4'-P energy: -22.078
tors. eta vs tors. theta energy: -53.525
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -567.588339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.588339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.144933 (E_RNA)
where:
Base-Base interactions energy: -434.052
where: short stacking energy: -159.869
Base-Backbone interact. energy: -0.739
local terms energy: -133.353214
where:
bonds (distance) C4'-P energy: -22.023
bonds (distance) P-C4' energy: -22.164
flat angles C4'-P-C4' energy: -29.087
flat angles P-C4'-P energy: -17.647
tors. eta vs tors. theta energy: -42.432
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -533.175810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.175810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.011704 (E_RNA)
where:
Base-Base interactions energy: -395.590
where: short stacking energy: -152.413
Base-Backbone interact. energy: -0.065
local terms energy: -139.357380
where:
bonds (distance) C4'-P energy: -23.930
bonds (distance) P-C4' energy: -21.979
flat angles C4'-P-C4' energy: -32.627
flat angles P-C4'-P energy: -22.224
tors. eta vs tors. theta energy: -38.597
Dist. restrs. and SS energy: 1.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -538.919161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.919161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.072991 (E_RNA)
where:
Base-Base interactions energy: -401.955
where: short stacking energy: -152.232
Base-Backbone interact. energy: 1.344
local terms energy: -140.462004
where:
bonds (distance) C4'-P energy: -24.047
bonds (distance) P-C4' energy: -24.490
flat angles C4'-P-C4' energy: -30.824
flat angles P-C4'-P energy: -21.016
tors. eta vs tors. theta energy: -40.085
Dist. restrs. and SS energy: 2.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -495.713376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.713376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.624787 (E_RNA)
where:
Base-Base interactions energy: -370.389
where: short stacking energy: -142.439
Base-Backbone interact. energy: 1.067
local terms energy: -133.302205
where:
bonds (distance) C4'-P energy: -25.747
bonds (distance) P-C4' energy: -18.244
flat angles C4'-P-C4' energy: -31.029
flat angles P-C4'-P energy: -18.670
tors. eta vs tors. theta energy: -39.613
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: 1, replica: 8
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -636.138997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.138997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.265608 (E_RNA)
where:
Base-Base interactions energy: -465.725
where: short stacking energy: -181.612
Base-Backbone interact. energy: -0.003
local terms energy: -170.805934
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -29.488
flat angles C4'-P-C4' energy: -34.378
flat angles P-C4'-P energy: -27.147
tors. eta vs tors. theta energy: -53.227
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -628.440216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.440216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.605464 (E_RNA)
where:
Base-Base interactions energy: -469.661
where: short stacking energy: -180.172
Base-Backbone interact. energy: -0.001
local terms energy: -160.927141
where:
bonds (distance) C4'-P energy: -23.876
bonds (distance) P-C4' energy: -28.316
flat angles C4'-P-C4' energy: -33.018
flat angles P-C4'-P energy: -24.165
tors. eta vs tors. theta energy: -51.553
Dist. restrs. and SS energy: 0.165 (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: 6
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -601.174644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.174644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.630904 (E_RNA)
where:
Base-Base interactions energy: -440.386
where: short stacking energy: -160.871
Base-Backbone interact. energy: -1.095
local terms energy: -160.150165
where:
bonds (distance) C4'-P energy: -30.376
bonds (distance) P-C4' energy: -26.722
flat angles C4'-P-C4' energy: -34.843
flat angles P-C4'-P energy: -26.054
tors. eta vs tors. theta energy: -42.154
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -590.832031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.832031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.175608 (E_RNA)
where:
Base-Base interactions energy: -443.101
where: short stacking energy: -159.727
Base-Backbone interact. energy: -0.684
local terms energy: -147.391331
where:
bonds (distance) C4'-P energy: -24.669
bonds (distance) P-C4' energy: -28.846
flat angles C4'-P-C4' energy: -28.774
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -43.192
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -618.606056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.606056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.263270 (E_RNA)
where:
Base-Base interactions energy: -451.240
where: short stacking energy: -172.265
Base-Backbone interact. energy: -0.003
local terms energy: -168.019841
where:
bonds (distance) C4'-P energy: -27.486
bonds (distance) P-C4' energy: -29.353
flat angles C4'-P-C4' energy: -36.029
flat angles P-C4'-P energy: -21.843
tors. eta vs tors. theta energy: -53.309
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -603.519827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.519827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.942906 (E_RNA)
where:
Base-Base interactions energy: -445.994
where: short stacking energy: -170.424
Base-Backbone interact. energy: -0.005
local terms energy: -157.944132
where:
bonds (distance) C4'-P energy: -24.213
bonds (distance) P-C4' energy: -26.357
flat angles C4'-P-C4' energy: -31.642
flat angles P-C4'-P energy: -24.006
tors. eta vs tors. theta energy: -51.727
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -560.619596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.619596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.721345 (E_RNA)
where:
Base-Base interactions energy: -416.749
where: short stacking energy: -153.261
Base-Backbone interact. energy: -0.194
local terms energy: -144.779209
where:
bonds (distance) C4'-P energy: -27.456
bonds (distance) P-C4' energy: -24.892
flat angles C4'-P-C4' energy: -31.496
flat angles P-C4'-P energy: -22.881
tors. eta vs tors. theta energy: -38.055
Dist. restrs. and SS energy: 1.102 (S_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: 378
Temperature: 1.250000
Total energy: -529.917631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.917631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.411097 (E_RNA)
where:
Base-Base interactions energy: -395.155
where: short stacking energy: -145.771
Base-Backbone interact. energy: -0.500
local terms energy: -135.755260
where:
bonds (distance) C4'-P energy: -13.187
bonds (distance) P-C4' energy: -25.710
flat angles C4'-P-C4' energy: -31.792
flat angles P-C4'-P energy: -25.822
tors. eta vs tors. theta energy: -39.244
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -543.193932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.193932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.641948 (E_RNA)
where:
Base-Base interactions energy: -408.551
where: short stacking energy: -149.870
Base-Backbone interact. energy: -0.807
local terms energy: -134.284318
where:
bonds (distance) C4'-P energy: -17.151
bonds (distance) P-C4' energy: -30.755
flat angles C4'-P-C4' energy: -28.562
flat angles P-C4'-P energy: -19.425
tors. eta vs tors. theta energy: -38.391
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -508.789128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.789128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.158208 (E_RNA)
where:
Base-Base interactions energy: -372.811
where: short stacking energy: -135.246
Base-Backbone interact. energy: -0.651
local terms energy: -136.696745
where:
bonds (distance) C4'-P energy: -19.632
bonds (distance) P-C4' energy: -31.921
flat angles C4'-P-C4' energy: -29.517
flat angles P-C4'-P energy: -17.426
tors. eta vs tors. theta energy: -38.202
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -633.606848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.606848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.871101 (E_RNA)
where:
Base-Base interactions energy: -465.065
where: short stacking energy: -178.581
Base-Backbone interact. energy: -0.003
local terms energy: -168.803258
where:
bonds (distance) C4'-P energy: -24.282
bonds (distance) P-C4' energy: -34.369
flat angles C4'-P-C4' energy: -31.211
flat angles P-C4'-P energy: -25.005
tors. eta vs tors. theta energy: -53.936
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -621.185933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.185933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.378928 (E_RNA)
where:
Base-Base interactions energy: -455.027
where: short stacking energy: -174.030
Base-Backbone interact. energy: -0.011
local terms energy: -166.341309
where:
bonds (distance) C4'-P energy: -25.593
bonds (distance) P-C4' energy: -28.971
flat angles C4'-P-C4' energy: -34.637
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -51.915
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -593.773949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.773949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.207775 (E_RNA)
where:
Base-Base interactions energy: -437.694
where: short stacking energy: -160.777
Base-Backbone interact. energy: -0.052
local terms energy: -156.461511
where:
bonds (distance) C4'-P energy: -29.391
bonds (distance) P-C4' energy: -26.520
flat angles C4'-P-C4' energy: -34.862
flat angles P-C4'-P energy: -23.950
tors. eta vs tors. theta energy: -41.738
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -626.559887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.559887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.818105 (E_RNA)
where:
Base-Base interactions energy: -461.466
where: short stacking energy: -176.474
Base-Backbone interact. energy: 0.077
local terms energy: -165.429320
where:
bonds (distance) C4'-P energy: -26.904
bonds (distance) P-C4' energy: -22.989
flat angles C4'-P-C4' energy: -35.373
flat angles P-C4'-P energy: -26.919
tors. eta vs tors. theta energy: -53.243
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -583.062336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.062336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.514374 (E_RNA)
where:
Base-Base interactions energy: -429.624
where: short stacking energy: -159.548
Base-Backbone interact. energy: -0.920
local terms energy: -152.970678
where:
bonds (distance) C4'-P energy: -30.008
bonds (distance) P-C4' energy: -30.201
flat angles C4'-P-C4' energy: -31.245
flat angles P-C4'-P energy: -19.527
tors. eta vs tors. theta energy: -41.990
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -560.266394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.266394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.485675 (E_RNA)
where:
Base-Base interactions energy: -417.837
where: short stacking energy: -156.089
Base-Backbone interact. energy: 1.623
local terms energy: -145.271668
where:
bonds (distance) C4'-P energy: -18.958
bonds (distance) P-C4' energy: -30.105
flat angles C4'-P-C4' energy: -30.844
flat angles P-C4'-P energy: -21.805
tors. eta vs tors. theta energy: -43.559
Dist. restrs. and SS energy: 1.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -600.467958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.467958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.890842 (E_RNA)
where:
Base-Base interactions energy: -453.861
where: short stacking energy: -179.331
Base-Backbone interact. energy: -0.239
local terms energy: -147.189182
where:
bonds (distance) C4'-P energy: -9.024
bonds (distance) P-C4' energy: -29.740
flat angles C4'-P-C4' energy: -34.640
flat angles P-C4'-P energy: -22.564
tors. eta vs tors. theta energy: -51.220
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -548.070792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.070792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.616911 (E_RNA)
where:
Base-Base interactions energy: -413.630
where: short stacking energy: -156.453
Base-Backbone interact. energy: -0.290
local terms energy: -134.696109
where:
bonds (distance) C4'-P energy: -21.881
bonds (distance) P-C4' energy: -29.332
flat angles C4'-P-C4' energy: -24.296
flat angles P-C4'-P energy: -20.671
tors. eta vs tors. theta energy: -38.517
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -519.880313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.880313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.426064 (E_RNA)
where:
Base-Base interactions energy: -394.770
where: short stacking energy: -145.340
Base-Backbone interact. energy: -0.559
local terms energy: -126.097527
where:
bonds (distance) C4'-P energy: -17.627
bonds (distance) P-C4' energy: -29.539
flat angles C4'-P-C4' energy: -23.730
flat angles P-C4'-P energy: -14.974
tors. eta vs tors. theta energy: -40.227
Dist. restrs. and SS energy: 1.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -491.727868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.727868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.887791 (E_RNA)
where:
Base-Base interactions energy: -375.487
where: short stacking energy: -141.545
Base-Backbone interact. energy: 0.009
local terms energy: -118.409322
where:
bonds (distance) C4'-P energy: -16.732
bonds (distance) P-C4' energy: -13.294
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -14.415
tors. eta vs tors. theta energy: -43.746
Dist. restrs. and SS energy: 2.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -640.226890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.226890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.325316 (E_RNA)
where:
Base-Base interactions energy: -463.969
where: short stacking energy: -176.838
Base-Backbone interact. energy: -0.321
local terms energy: -176.034802
where:
bonds (distance) C4'-P energy: -31.022
bonds (distance) P-C4' energy: -30.757
flat angles C4'-P-C4' energy: -34.306
flat angles P-C4'-P energy: -27.205
tors. eta vs tors. theta energy: -52.744
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -631.875979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.875979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.952010 (E_RNA)
where:
Base-Base interactions energy: -466.276
where: short stacking energy: -182.527
Base-Backbone interact. energy: -0.001
local terms energy: -165.816125
where:
bonds (distance) C4'-P energy: -31.302
bonds (distance) P-C4' energy: -29.869
flat angles C4'-P-C4' energy: -33.155
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -52.493
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -629.634096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.634096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.907724 (E_RNA)
where:
Base-Base interactions energy: -461.193
where: short stacking energy: -175.908
Base-Backbone interact. energy: -0.009
local terms energy: -168.705877
where:
bonds (distance) C4'-P energy: -22.531
bonds (distance) P-C4' energy: -27.050
flat angles C4'-P-C4' energy: -36.914
flat angles P-C4'-P energy: -26.233
tors. eta vs tors. theta energy: -55.978
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -581.042701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.042701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.536192 (E_RNA)
where:
Base-Base interactions energy: -432.680
where: short stacking energy: -160.315
Base-Backbone interact. energy: -0.497
local terms energy: -148.359311
where:
bonds (distance) C4'-P energy: -24.666
bonds (distance) P-C4' energy: -26.587
flat angles C4'-P-C4' energy: -32.571
flat angles P-C4'-P energy: -22.709
tors. eta vs tors. theta energy: -41.827
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -568.096754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.096754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.619683 (E_RNA)
where:
Base-Base interactions energy: -418.411
where: short stacking energy: -152.504
Base-Backbone interact. energy: -1.882
local terms energy: -148.325865
where:
bonds (distance) C4'-P energy: -23.906
bonds (distance) P-C4' energy: -31.387
flat angles C4'-P-C4' energy: -26.390
flat angles P-C4'-P energy: -23.540
tors. eta vs tors. theta energy: -43.104
Dist. restrs. and SS energy: 0.523 (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: 3
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -568.343131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.343131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.581026 (E_RNA)
where:
Base-Base interactions energy: -431.228
where: short stacking energy: -164.462
Base-Backbone interact. energy: 9.108
local terms energy: -146.461255
where:
bonds (distance) C4'-P energy: -24.259
bonds (distance) P-C4' energy: -24.179
flat angles C4'-P-C4' energy: -34.174
flat angles P-C4'-P energy: -22.059
tors. eta vs tors. theta energy: -41.791
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -588.212065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.212065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.334391 (E_RNA)
where:
Base-Base interactions energy: -434.885
where: short stacking energy: -162.883
Base-Backbone interact. energy: -0.043
local terms energy: -153.760765
where:
bonds (distance) C4'-P energy: -19.033
bonds (distance) P-C4' energy: -26.277
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -23.345
tors. eta vs tors. theta energy: -52.659
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -563.830593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.830593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.484229 (E_RNA)
where:
Base-Base interactions energy: -422.892
where: short stacking energy: -156.684
Base-Backbone interact. energy: -0.433
local terms energy: -141.159877
where:
bonds (distance) C4'-P energy: -24.001
bonds (distance) P-C4' energy: -23.156
flat angles C4'-P-C4' energy: -31.105
flat angles P-C4'-P energy: -19.909
tors. eta vs tors. theta energy: -42.989
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -525.911959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.911959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.200996 (E_RNA)
where:
Base-Base interactions energy: -389.171
where: short stacking energy: -146.340
Base-Backbone interact. energy: 3.238
local terms energy: -141.267439
where:
bonds (distance) C4'-P energy: -17.559
bonds (distance) P-C4' energy: -28.227
flat angles C4'-P-C4' energy: -30.983
flat angles P-C4'-P energy: -24.528
tors. eta vs tors. theta energy: -39.971
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -497.483871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.483871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.203886 (E_RNA)
where:
Base-Base interactions energy: -382.741
where: short stacking energy: -142.441
Base-Backbone interact. energy: 5.906
local terms energy: -122.368786
where:
bonds (distance) C4'-P energy: -22.500
bonds (distance) P-C4' energy: -21.813
flat angles C4'-P-C4' energy: -28.408
flat angles P-C4'-P energy: -10.380
tors. eta vs tors. theta energy: -39.267
Dist. restrs. and SS energy: 1.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -641.483425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.483425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.618739 (E_RNA)
where:
Base-Base interactions energy: -467.821
where: short stacking energy: -178.814
Base-Backbone interact. energy: -0.001
local terms energy: -173.796048
where:
bonds (distance) C4'-P energy: -32.969
bonds (distance) P-C4' energy: -28.379
flat angles C4'-P-C4' energy: -34.785
flat angles P-C4'-P energy: -24.126
tors. eta vs tors. theta energy: -53.536
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -634.049102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.049102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.161180 (E_RNA)
where:
Base-Base interactions energy: -462.582
where: short stacking energy: -177.952
Base-Backbone interact. energy: -0.001
local terms energy: -171.867743
where:
bonds (distance) C4'-P energy: -29.519
bonds (distance) P-C4' energy: -30.864
flat angles C4'-P-C4' energy: -29.762
flat angles P-C4'-P energy: -30.175
tors. eta vs tors. theta energy: -51.547
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -623.454956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.454956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.025696 (E_RNA)
where:
Base-Base interactions energy: -456.463
where: short stacking energy: -176.143
Base-Backbone interact. energy: -0.008
local terms energy: -167.554259
where:
bonds (distance) C4'-P energy: -29.469
bonds (distance) P-C4' energy: -27.584
flat angles C4'-P-C4' energy: -33.156
flat angles P-C4'-P energy: -23.899
tors. eta vs tors. theta energy: -53.446
Dist. restrs. and SS energy: 0.571 (S_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: 381
Temperature: 1.050000
Total energy: -586.325445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.325445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.440277 (E_RNA)
where:
Base-Base interactions energy: -426.579
where: short stacking energy: -159.971
Base-Backbone interact. energy: -0.564
local terms energy: -160.297386
where:
bonds (distance) C4'-P energy: -28.390
bonds (distance) P-C4' energy: -30.856
flat angles C4'-P-C4' energy: -33.239
flat angles P-C4'-P energy: -25.468
tors. eta vs tors. theta energy: -42.345
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -571.896834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.896834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.784490 (E_RNA)
where:
Base-Base interactions energy: -420.771
where: short stacking energy: -161.041
Base-Backbone interact. energy: 3.835
local terms energy: -155.847813
where:
bonds (distance) C4'-P energy: -26.671
bonds (distance) P-C4' energy: -28.091
flat angles C4'-P-C4' energy: -32.888
flat angles P-C4'-P energy: -24.327
tors. eta vs tors. theta energy: -43.871
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -602.144727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.144727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.486015 (E_RNA)
where:
Base-Base interactions energy: -448.956
where: short stacking energy: -170.763
Base-Backbone interact. energy: -0.044
local terms energy: -153.486099
where:
bonds (distance) C4'-P energy: -26.945
bonds (distance) P-C4' energy: -22.844
flat angles C4'-P-C4' energy: -29.179
flat angles P-C4'-P energy: -23.126
tors. eta vs tors. theta energy: -51.392
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -569.611413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.611413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.287936 (E_RNA)
where:
Base-Base interactions energy: -427.420
where: short stacking energy: -154.769
Base-Backbone interact. energy: -0.493
local terms energy: -142.375237
where:
bonds (distance) C4'-P energy: -22.836
bonds (distance) P-C4' energy: -28.558
flat angles C4'-P-C4' energy: -29.286
flat angles P-C4'-P energy: -22.493
tors. eta vs tors. theta energy: -39.203
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -547.738688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.738688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.828273 (E_RNA)
where:
Base-Base interactions energy: -410.431
where: short stacking energy: -151.248
Base-Backbone interact. energy: -0.556
local terms energy: -137.841137
where:
bonds (distance) C4'-P energy: -29.852
bonds (distance) P-C4' energy: -23.823
flat angles C4'-P-C4' energy: -23.756
flat angles P-C4'-P energy: -22.618
tors. eta vs tors. theta energy: -37.792
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -511.475716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.475716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.730023 (E_RNA)
where:
Base-Base interactions energy: -382.312
where: short stacking energy: -141.386
Base-Backbone interact. energy: -0.757
local terms energy: -131.661421
where:
bonds (distance) C4'-P energy: -19.625
bonds (distance) P-C4' energy: -34.273
flat angles C4'-P-C4' energy: -30.182
flat angles P-C4'-P energy: -9.267
tors. eta vs tors. theta energy: -38.315
Dist. restrs. and SS energy: 3.254 (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: 9
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -520.132108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.132108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.895397 (E_RNA)
where:
Base-Base interactions energy: -393.661
where: short stacking energy: -143.088
Base-Backbone interact. energy: 1.696
local terms energy: -128.930529
where:
bonds (distance) C4'-P energy: -23.674
bonds (distance) P-C4' energy: -24.799
flat angles C4'-P-C4' energy: -28.009
flat angles P-C4'-P energy: -15.008
tors. eta vs tors. theta energy: -37.440
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -638.648017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.648017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.703730 (E_RNA)
where:
Base-Base interactions energy: -467.728
where: short stacking energy: -169.168
Base-Backbone interact. energy: -0.285
local terms energy: -170.690432
where:
bonds (distance) C4'-P energy: -31.596
bonds (distance) P-C4' energy: -29.264
flat angles C4'-P-C4' energy: -34.953
flat angles P-C4'-P energy: -24.048
tors. eta vs tors. theta energy: -50.830
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -632.945506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.945506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.113585 (E_RNA)
where:
Base-Base interactions energy: -460.502
where: short stacking energy: -178.601
Base-Backbone interact. energy: -0.000
local terms energy: -172.611864
where:
bonds (distance) C4'-P energy: -27.505
bonds (distance) P-C4' energy: -31.464
flat angles C4'-P-C4' energy: -36.486
flat angles P-C4'-P energy: -23.539
tors. eta vs tors. theta energy: -53.619
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -628.878453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.878453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.995420 (E_RNA)
where:
Base-Base interactions energy: -458.805
where: short stacking energy: -173.768
Base-Backbone interact. energy: -0.296
local terms energy: -169.894814
where:
bonds (distance) C4'-P energy: -28.894
bonds (distance) P-C4' energy: -29.562
flat angles C4'-P-C4' energy: -33.083
flat angles P-C4'-P energy: -25.838
tors. eta vs tors. theta energy: -52.518
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -579.474048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.474048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.858600 (E_RNA)
where:
Base-Base interactions energy: -432.364
where: short stacking energy: -158.659
Base-Backbone interact. energy: -1.943
local terms energy: -145.551931
where:
bonds (distance) C4'-P energy: -24.704
bonds (distance) P-C4' energy: -28.069
flat angles C4'-P-C4' energy: -29.386
flat angles P-C4'-P energy: -21.016
tors. eta vs tors. theta energy: -42.378
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -613.236839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.236839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.391213 (E_RNA)
where:
Base-Base interactions energy: -439.296
where: short stacking energy: -162.445
Base-Backbone interact. energy: -0.001
local terms energy: -174.958822
where:
bonds (distance) C4'-P energy: -31.014
bonds (distance) P-C4' energy: -31.838
flat angles C4'-P-C4' energy: -34.066
flat angles P-C4'-P energy: -26.713
tors. eta vs tors. theta energy: -51.328
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -575.411691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.411691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.636109 (E_RNA)
where:
Base-Base interactions energy: -422.852
where: short stacking energy: -156.938
Base-Backbone interact. energy: -0.564
local terms energy: -152.220153
where:
bonds (distance) C4'-P energy: -29.921
bonds (distance) P-C4' energy: -27.536
flat angles C4'-P-C4' energy: -33.493
flat angles P-C4'-P energy: -18.987
tors. eta vs tors. theta energy: -42.283
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -559.387141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.387141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.753391 (E_RNA)
where:
Base-Base interactions energy: -420.573
where: short stacking energy: -157.620
Base-Backbone interact. energy: -1.674
local terms energy: -137.506301
where:
bonds (distance) C4'-P energy: -19.607
bonds (distance) P-C4' energy: -28.730
flat angles C4'-P-C4' energy: -24.757
flat angles P-C4'-P energy: -24.799
tors. eta vs tors. theta energy: -39.613
Dist. restrs. and SS energy: 0.366 (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: 7
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -537.156728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.156728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.967959 (E_RNA)
where:
Base-Base interactions energy: -402.613
where: short stacking energy: -140.571
Base-Backbone interact. energy: 0.041
local terms energy: -135.395799
where:
bonds (distance) C4'-P energy: -16.718
bonds (distance) P-C4' energy: -26.478
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -19.653
tors. eta vs tors. theta energy: -40.103
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -526.944853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.944853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.098633 (E_RNA)
where:
Base-Base interactions energy: -398.207
where: short stacking energy: -152.107
Base-Backbone interact. energy: -0.853
local terms energy: -133.265581
where:
bonds (distance) C4'-P energy: -25.616
bonds (distance) P-C4' energy: -16.917
flat angles C4'-P-C4' energy: -33.197
flat angles P-C4'-P energy: -17.856
tors. eta vs tors. theta energy: -39.681
Dist. restrs. and SS energy: 5.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -508.090998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.090998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.774449 (E_RNA)
where:
Base-Base interactions energy: -382.194
where: short stacking energy: -142.747
Base-Backbone interact. energy: -0.098
local terms energy: -128.481570
where:
bonds (distance) C4'-P energy: -14.482
bonds (distance) P-C4' energy: -25.105
flat angles C4'-P-C4' energy: -26.989
flat angles P-C4'-P energy: -21.696
tors. eta vs tors. theta energy: -40.209
Dist. restrs. and SS energy: 2.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -627.084065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.084065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.299403 (E_RNA)
where:
Base-Base interactions energy: -456.636
where: short stacking energy: -173.034
Base-Backbone interact. energy: -0.125
local terms energy: -170.538541
where:
bonds (distance) C4'-P energy: -30.940
bonds (distance) P-C4' energy: -31.048
flat angles C4'-P-C4' energy: -32.487
flat angles P-C4'-P energy: -22.243
tors. eta vs tors. theta energy: -53.820
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -634.003392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.003392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.409759 (E_RNA)
where:
Base-Base interactions energy: -462.529
where: short stacking energy: -176.176
Base-Backbone interact. energy: -0.001
local terms energy: -171.880683
where:
bonds (distance) C4'-P energy: -30.170
bonds (distance) P-C4' energy: -32.104
flat angles C4'-P-C4' energy: -36.911
flat angles P-C4'-P energy: -20.835
tors. eta vs tors. theta energy: -51.861
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -624.225651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.225651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.492793 (E_RNA)
where:
Base-Base interactions energy: -459.455
where: short stacking energy: -175.656
Base-Backbone interact. energy: -0.002
local terms energy: -165.035690
where:
bonds (distance) C4'-P energy: -25.108
bonds (distance) P-C4' energy: -32.698
flat angles C4'-P-C4' energy: -32.205
flat angles P-C4'-P energy: -23.945
tors. eta vs tors. theta energy: -51.080
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -622.068834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.068834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.426516 (E_RNA)
where:
Base-Base interactions energy: -455.895
where: short stacking energy: -171.276
Base-Backbone interact. energy: -0.001
local terms energy: -166.530725
where:
bonds (distance) C4'-P energy: -28.494
bonds (distance) P-C4' energy: -24.427
flat angles C4'-P-C4' energy: -33.463
flat angles P-C4'-P energy: -25.721
tors. eta vs tors. theta energy: -54.427
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -564.722343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.722343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.428124 (E_RNA)
where:
Base-Base interactions energy: -418.224
where: short stacking energy: -147.337
Base-Backbone interact. energy: 1.081
local terms energy: -148.285575
where:
bonds (distance) C4'-P energy: -29.802
bonds (distance) P-C4' energy: -30.438
flat angles C4'-P-C4' energy: -29.365
flat angles P-C4'-P energy: -18.224
tors. eta vs tors. theta energy: -40.458
Dist. restrs. and SS energy: 0.706 (S_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: 383
Temperature: 1.150000
Total energy: -578.168533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.168533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.326645 (E_RNA)
where:
Base-Base interactions energy: -426.773
where: short stacking energy: -160.013
Base-Backbone interact. energy: -0.407
local terms energy: -152.146177
where:
bonds (distance) C4'-P energy: -21.828
bonds (distance) P-C4' energy: -29.371
flat angles C4'-P-C4' energy: -33.592
flat angles P-C4'-P energy: -26.272
tors. eta vs tors. theta energy: -41.084
Dist. restrs. and SS energy: 1.158 (S_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: 383
Temperature: 1.200000
Total energy: -563.411113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.411113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.455247 (E_RNA)
where:
Base-Base interactions energy: -413.408
where: short stacking energy: -158.682
Base-Backbone interact. energy: 4.814
local terms energy: -155.861927
where:
bonds (distance) C4'-P energy: -25.225
bonds (distance) P-C4' energy: -27.943
flat angles C4'-P-C4' energy: -32.578
flat angles P-C4'-P energy: -27.718
tors. eta vs tors. theta energy: -42.397
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -530.234516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.234516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.840734 (E_RNA)
where:
Base-Base interactions energy: -379.670
where: short stacking energy: -141.116
Base-Backbone interact. energy: -0.688
local terms energy: -151.482980
where:
bonds (distance) C4'-P energy: -26.630
bonds (distance) P-C4' energy: -25.631
flat angles C4'-P-C4' energy: -34.575
flat angles P-C4'-P energy: -23.049
tors. eta vs tors. theta energy: -41.598
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -538.612145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.612145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.959782 (E_RNA)
where:
Base-Base interactions energy: -415.268
where: short stacking energy: -141.731
Base-Backbone interact. energy: 0.424
local terms energy: -124.115571
where:
bonds (distance) C4'-P energy: -29.253
bonds (distance) P-C4' energy: -11.991
flat angles C4'-P-C4' energy: -23.166
flat angles P-C4'-P energy: -18.396
tors. eta vs tors. theta energy: -41.311
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -508.380490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.380490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.946843 (E_RNA)
where:
Base-Base interactions energy: -381.412
where: short stacking energy: -136.325
Base-Backbone interact. energy: 1.111
local terms energy: -131.645249
where:
bonds (distance) C4'-P energy: -18.558
bonds (distance) P-C4' energy: -28.603
flat angles C4'-P-C4' energy: -29.899
flat angles P-C4'-P energy: -17.056
tors. eta vs tors. theta energy: -37.530
Dist. restrs. and SS energy: 3.566 (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: 384
Temperature: 0.900000
Total energy: -635.337013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.337013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.756793 (E_RNA)
where:
Base-Base interactions energy: -460.554
where: short stacking energy: -176.350
Base-Backbone interact. energy: -0.000
local terms energy: -175.202848
where:
bonds (distance) C4'-P energy: -28.504
bonds (distance) P-C4' energy: -31.018
flat angles C4'-P-C4' energy: -34.685
flat angles P-C4'-P energy: -28.532
tors. eta vs tors. theta energy: -52.463
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -626.111393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.111393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.541425 (E_RNA)
where:
Base-Base interactions energy: -453.732
where: short stacking energy: -170.936
Base-Backbone interact. energy: -0.014
local terms energy: -172.795529
where:
bonds (distance) C4'-P energy: -29.875
bonds (distance) P-C4' energy: -30.564
flat angles C4'-P-C4' energy: -34.566
flat angles P-C4'-P energy: -26.036
tors. eta vs tors. theta energy: -51.754
Dist. restrs. and SS energy: 0.430 (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: 5
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -623.373477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.373477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.803232 (E_RNA)
where:
Base-Base interactions energy: -465.756
where: short stacking energy: -177.602
Base-Backbone interact. energy: -0.128
local terms energy: -157.918546
where:
bonds (distance) C4'-P energy: -19.106
bonds (distance) P-C4' energy: -28.973
flat angles C4'-P-C4' energy: -34.788
flat angles P-C4'-P energy: -21.755
tors. eta vs tors. theta energy: -53.297
Dist. restrs. and SS energy: 0.430 (S_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: -622.105589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.105589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.264872 (E_RNA)
where:
Base-Base interactions energy: -457.071
where: short stacking energy: -175.510
Base-Backbone interact. energy: -0.330
local terms energy: -164.864162
where:
bonds (distance) C4'-P energy: -31.442
bonds (distance) P-C4' energy: -25.587
flat angles C4'-P-C4' energy: -30.760
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -52.444
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -576.368449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.368449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.209894 (E_RNA)
where:
Base-Base interactions energy: -429.819
where: short stacking energy: -160.204
Base-Backbone interact. energy: -0.825
local terms energy: -146.565359
where:
bonds (distance) C4'-P energy: -19.436
bonds (distance) P-C4' energy: -29.640
flat angles C4'-P-C4' energy: -35.631
flat angles P-C4'-P energy: -20.781
tors. eta vs tors. theta energy: -41.077
Dist. restrs. and SS energy: 0.841 (S_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: 384
Temperature: 1.150000
Total energy: -574.095525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.095525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.321452 (E_RNA)
where:
Base-Base interactions energy: -429.677
where: short stacking energy: -153.695
Base-Backbone interact. energy: -0.472
local terms energy: -144.172029
where:
bonds (distance) C4'-P energy: -19.003
bonds (distance) P-C4' energy: -26.600
flat angles C4'-P-C4' energy: -33.454
flat angles P-C4'-P energy: -22.737
tors. eta vs tors. theta energy: -42.379
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -565.554353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.554353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.017039 (E_RNA)
where:
Base-Base interactions energy: -428.343
where: short stacking energy: -157.422
Base-Backbone interact. energy: -0.158
local terms energy: -137.516325
where:
bonds (distance) C4'-P energy: -20.564
bonds (distance) P-C4' energy: -30.560
flat angles C4'-P-C4' energy: -28.883
flat angles P-C4'-P energy: -14.087
tors. eta vs tors. theta energy: -43.422
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -545.201494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.201494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.242512 (E_RNA)
where:
Base-Base interactions energy: -402.531
where: short stacking energy: -152.437
Base-Backbone interact. energy: -0.073
local terms energy: -143.638937
where:
bonds (distance) C4'-P energy: -23.077
bonds (distance) P-C4' energy: -29.226
flat angles C4'-P-C4' energy: -28.134
flat angles P-C4'-P energy: -23.533
tors. eta vs tors. theta energy: -39.669
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -527.032561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.032561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.969141 (E_RNA)
where:
Base-Base interactions energy: -412.707
where: short stacking energy: -151.980
Base-Backbone interact. energy: 1.357
local terms energy: -116.619771
where:
bonds (distance) C4'-P energy: -15.684
bonds (distance) P-C4' energy: -21.405
flat angles C4'-P-C4' energy: -29.496
flat angles P-C4'-P energy: -8.764
tors. eta vs tors. theta energy: -41.271
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -539.685358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.685358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.366521 (E_RNA)
where:
Base-Base interactions energy: -410.408
where: short stacking energy: -151.715
Base-Backbone interact. energy: -0.427
local terms energy: -129.531543
where:
bonds (distance) C4'-P energy: -16.987
bonds (distance) P-C4' energy: -25.756
flat angles C4'-P-C4' energy: -26.444
flat angles P-C4'-P energy: -22.791
tors. eta vs tors. theta energy: -37.552
Dist. restrs. and SS energy: 0.681 (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: 385
Temperature: 0.900000
Total energy: -641.134482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.134482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.394820 (E_RNA)
where:
Base-Base interactions energy: -468.046
where: short stacking energy: -177.623
Base-Backbone interact. energy: -0.544
local terms energy: -172.805386
where:
bonds (distance) C4'-P energy: -22.230
bonds (distance) P-C4' energy: -33.929
flat angles C4'-P-C4' energy: -35.413
flat angles P-C4'-P energy: -28.826
tors. eta vs tors. theta energy: -52.408
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -630.752155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.752155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.909299 (E_RNA)
where:
Base-Base interactions energy: -462.597
where: short stacking energy: -180.355
Base-Backbone interact. energy: -0.282
local terms energy: -168.030884
where:
bonds (distance) C4'-P energy: -24.630
bonds (distance) P-C4' energy: -30.872
flat angles C4'-P-C4' energy: -33.273
flat angles P-C4'-P energy: -26.332
tors. eta vs tors. theta energy: -52.925
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -625.640563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.640563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.787081 (E_RNA)
where:
Base-Base interactions energy: -450.819
where: short stacking energy: -167.665
Base-Backbone interact. energy: -0.006
local terms energy: -175.086092
where:
bonds (distance) C4'-P energy: -30.831
bonds (distance) P-C4' energy: -32.045
flat angles C4'-P-C4' energy: -32.946
flat angles P-C4'-P energy: -25.503
tors. eta vs tors. theta energy: -53.761
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -621.886428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.886428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.360489 (E_RNA)
where:
Base-Base interactions energy: -454.550
where: short stacking energy: -175.988
Base-Backbone interact. energy: -0.213
local terms energy: -168.067767
where:
bonds (distance) C4'-P energy: -22.529
bonds (distance) P-C4' energy: -31.907
flat angles C4'-P-C4' energy: -35.135
flat angles P-C4'-P energy: -25.986
tors. eta vs tors. theta energy: -52.512
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -585.129845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.129845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.587829 (E_RNA)
where:
Base-Base interactions energy: -433.850
where: short stacking energy: -162.614
Base-Backbone interact. energy: 0.888
local terms energy: -152.625406
where:
bonds (distance) C4'-P energy: -26.104
bonds (distance) P-C4' energy: -28.828
flat angles C4'-P-C4' energy: -31.459
flat angles P-C4'-P energy: -24.646
tors. eta vs tors. theta energy: -41.588
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -567.660814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.660814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.773372 (E_RNA)
where:
Base-Base interactions energy: -427.169
where: short stacking energy: -155.741
Base-Backbone interact. energy: 0.273
local terms energy: -141.877722
where:
bonds (distance) C4'-P energy: -22.994
bonds (distance) P-C4' energy: -29.858
flat angles C4'-P-C4' energy: -32.367
flat angles P-C4'-P energy: -17.027
tors. eta vs tors. theta energy: -39.631
Dist. restrs. and SS energy: 1.113 (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: 10
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -558.898140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.898140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.298469 (E_RNA)
where:
Base-Base interactions energy: -427.839
where: short stacking energy: -157.984
Base-Backbone interact. energy: -2.233
local terms energy: -129.225677
where:
bonds (distance) C4'-P energy: -18.534
bonds (distance) P-C4' energy: -23.039
flat angles C4'-P-C4' energy: -32.867
flat angles P-C4'-P energy: -13.904
tors. eta vs tors. theta energy: -40.882
Dist. restrs. and SS energy: 0.400 (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: 1
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -529.580387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.580387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.023169 (E_RNA)
where:
Base-Base interactions energy: -414.246
where: short stacking energy: -149.477
Base-Backbone interact. energy: 0.773
local terms energy: -116.550294
where:
bonds (distance) C4'-P energy: -16.328
bonds (distance) P-C4' energy: -18.865
flat angles C4'-P-C4' energy: -28.673
flat angles P-C4'-P energy: -13.100
tors. eta vs tors. theta energy: -39.586
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -544.927265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.927265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.551587 (E_RNA)
where:
Base-Base interactions energy: -399.264
where: short stacking energy: -146.782
Base-Backbone interact. energy: -0.800
local terms energy: -145.487316
where:
bonds (distance) C4'-P energy: -30.638
bonds (distance) P-C4' energy: -26.273
flat angles C4'-P-C4' energy: -28.619
flat angles P-C4'-P energy: -21.512
tors. eta vs tors. theta energy: -38.445
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -519.474470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.474470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.253316 (E_RNA)
where:
Base-Base interactions energy: -406.911
where: short stacking energy: -148.350
Base-Backbone interact. energy: -0.501
local terms energy: -113.841260
where:
bonds (distance) C4'-P energy: -20.994
bonds (distance) P-C4' energy: -10.049
flat angles C4'-P-C4' energy: -27.216
flat angles P-C4'-P energy: -17.180
tors. eta vs tors. theta energy: -38.403
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -639.323875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.323875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.482549 (E_RNA)
where:
Base-Base interactions energy: -473.467
where: short stacking energy: -184.054
Base-Backbone interact. energy: -0.001
local terms energy: -166.014492
where:
bonds (distance) C4'-P energy: -32.296
bonds (distance) P-C4' energy: -25.625
flat angles C4'-P-C4' energy: -34.213
flat angles P-C4'-P energy: -22.862
tors. eta vs tors. theta energy: -51.019
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -638.645747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.645747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.747988 (E_RNA)
where:
Base-Base interactions energy: -464.508
where: short stacking energy: -177.166
Base-Backbone interact. energy: -0.004
local terms energy: -174.235916
where:
bonds (distance) C4'-P energy: -28.769
bonds (distance) P-C4' energy: -27.498
flat angles C4'-P-C4' energy: -37.577
flat angles P-C4'-P energy: -27.833
tors. eta vs tors. theta energy: -52.558
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -633.714861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.714861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.901954 (E_RNA)
where:
Base-Base interactions energy: -466.257
where: short stacking energy: -175.690
Base-Backbone interact. energy: -0.122
local terms energy: -168.391205
where:
bonds (distance) C4'-P energy: -23.910
bonds (distance) P-C4' energy: -33.237
flat angles C4'-P-C4' energy: -35.980
flat angles P-C4'-P energy: -20.567
tors. eta vs tors. theta energy: -54.696
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -608.596207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.596207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.140341 (E_RNA)
where:
Base-Base interactions energy: -451.649
where: short stacking energy: -174.727
Base-Backbone interact. energy: -0.084
local terms energy: -160.890839
where:
bonds (distance) C4'-P energy: -20.917
bonds (distance) P-C4' energy: -29.978
flat angles C4'-P-C4' energy: -32.805
flat angles P-C4'-P energy: -23.976
tors. eta vs tors. theta energy: -53.215
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.483 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -575.004541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.004541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.444818 (E_RNA)
where:
Base-Base interactions energy: -434.826
where: short stacking energy: -166.363
Base-Backbone interact. energy: 1.757
local terms energy: -144.375603
where:
bonds (distance) C4'-P energy: -19.863
bonds (distance) P-C4' energy: -32.947
flat angles C4'-P-C4' energy: -29.075
flat angles P-C4'-P energy: -18.900
tors. eta vs tors. theta energy: -43.591
Dist. restrs. and SS energy: 2.440 (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: 6
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -570.447733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.447733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.606863 (E_RNA)
where:
Base-Base interactions energy: -429.261
where: short stacking energy: -160.974
Base-Backbone interact. energy: -1.008
local terms energy: -140.338077
where:
bonds (distance) C4'-P energy: -21.758
bonds (distance) P-C4' energy: -20.502
flat angles C4'-P-C4' energy: -33.995
flat angles P-C4'-P energy: -23.737
tors. eta vs tors. theta energy: -40.346
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -534.441500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.441500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.182271 (E_RNA)
where:
Base-Base interactions energy: -403.886
where: short stacking energy: -144.052
Base-Backbone interact. energy: -0.746
local terms energy: -130.550020
where:
bonds (distance) C4'-P energy: -26.647
bonds (distance) P-C4' energy: -25.423
flat angles C4'-P-C4' energy: -24.919
flat angles P-C4'-P energy: -14.890
tors. eta vs tors. theta energy: -38.671
Dist. restrs. and SS energy: 0.741 (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: 10
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -537.335170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.335170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.097527 (E_RNA)
where:
Base-Base interactions energy: -411.958
where: short stacking energy: -147.481
Base-Backbone interact. energy: 0.273
local terms energy: -126.412676
where:
bonds (distance) C4'-P energy: -20.896
bonds (distance) P-C4' energy: -24.689
flat angles C4'-P-C4' energy: -25.707
flat angles P-C4'-P energy: -13.574
tors. eta vs tors. theta energy: -41.547
Dist. restrs. and SS energy: 0.762 (S_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: 386
Temperature: 1.300000
Total energy: -524.461049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.461049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.350015 (E_RNA)
where:
Base-Base interactions energy: -398.399
where: short stacking energy: -149.966
Base-Backbone interact. energy: -0.208
local terms energy: -126.742996
where:
bonds (distance) C4'-P energy: -10.235
bonds (distance) P-C4' energy: -25.522
flat angles C4'-P-C4' energy: -30.032
flat angles P-C4'-P energy: -20.178
tors. eta vs tors. theta energy: -40.776
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -512.720158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.720158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.688981 (E_RNA)
where:
Base-Base interactions energy: -383.360
where: short stacking energy: -136.262
Base-Backbone interact. energy: 2.868
local terms energy: -133.196767
where:
bonds (distance) C4'-P energy: -29.090
bonds (distance) P-C4' energy: -15.854
flat angles C4'-P-C4' energy: -23.911
flat angles P-C4'-P energy: -22.868
tors. eta vs tors. theta energy: -41.474
Dist. restrs. and SS energy: 0.969 (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: 387
Temperature: 0.900000
Total energy: -651.758605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.758605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.892055 (E_RNA)
where:
Base-Base interactions energy: -475.360
where: short stacking energy: -187.000
Base-Backbone interact. energy: -0.158
local terms energy: -176.374387
where:
bonds (distance) C4'-P energy: -30.869
bonds (distance) P-C4' energy: -32.135
flat angles C4'-P-C4' energy: -35.980
flat angles P-C4'-P energy: -24.419
tors. eta vs tors. theta energy: -52.972
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -629.893359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.893359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.036067 (E_RNA)
where:
Base-Base interactions energy: -461.864
where: short stacking energy: -176.392
Base-Backbone interact. energy: -0.045
local terms energy: -168.127590
where:
bonds (distance) C4'-P energy: -26.655
bonds (distance) P-C4' energy: -29.295
flat angles C4'-P-C4' energy: -33.857
flat angles P-C4'-P energy: -27.884
tors. eta vs tors. theta energy: -50.438
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -630.747859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.747859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.066745 (E_RNA)
where:
Base-Base interactions energy: -462.397
where: short stacking energy: -176.174
Base-Backbone interact. energy: -0.239
local terms energy: -168.430767
where:
bonds (distance) C4'-P energy: -27.672
bonds (distance) P-C4' energy: -26.260
flat angles C4'-P-C4' energy: -36.003
flat angles P-C4'-P energy: -23.746
tors. eta vs tors. theta energy: -54.750
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -611.801974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.801974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.331155 (E_RNA)
where:
Base-Base interactions energy: -459.529
where: short stacking energy: -178.737
Base-Backbone interact. energy: -0.079
local terms energy: -154.971860
where:
bonds (distance) C4'-P energy: -23.134
bonds (distance) P-C4' energy: -29.134
flat angles C4'-P-C4' energy: -29.292
flat angles P-C4'-P energy: -22.294
tors. eta vs tors. theta energy: -51.117
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -578.919970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.919970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.621917 (E_RNA)
where:
Base-Base interactions energy: -438.901
where: short stacking energy: -164.669
Base-Backbone interact. energy: -1.537
local terms energy: -139.183995
where:
bonds (distance) C4'-P energy: -25.591
bonds (distance) P-C4' energy: -21.317
flat angles C4'-P-C4' energy: -25.878
flat angles P-C4'-P energy: -22.298
tors. eta vs tors. theta energy: -44.100
Dist. restrs. and SS energy: 0.702 (S_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: 387
Temperature: 1.150000
Total energy: -577.563674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.563674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.343549 (E_RNA)
where:
Base-Base interactions energy: -424.976
where: short stacking energy: -159.501
Base-Backbone interact. energy: -0.434
local terms energy: -152.933137
where:
bonds (distance) C4'-P energy: -30.529
bonds (distance) P-C4' energy: -31.583
flat angles C4'-P-C4' energy: -33.010
flat angles P-C4'-P energy: -17.001
tors. eta vs tors. theta energy: -40.809
Dist. restrs. and SS energy: 0.780 (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: 1
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -543.573553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.573553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.275790 (E_RNA)
where:
Base-Base interactions energy: -407.981
where: short stacking energy: -141.139
Base-Backbone interact. energy: -0.479
local terms energy: -135.815638
where:
bonds (distance) C4'-P energy: -16.898
bonds (distance) P-C4' energy: -28.761
flat angles C4'-P-C4' energy: -29.113
flat angles P-C4'-P energy: -21.698
tors. eta vs tors. theta energy: -39.345
Dist. restrs. and SS energy: 0.702 (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: 7
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -539.751978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.751978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.815235 (E_RNA)
where:
Base-Base interactions energy: -411.547
where: short stacking energy: -152.119
Base-Backbone interact. energy: 4.501
local terms energy: -134.769481
where:
bonds (distance) C4'-P energy: -27.465
bonds (distance) P-C4' energy: -21.743
flat angles C4'-P-C4' energy: -27.799
flat angles P-C4'-P energy: -19.884
tors. eta vs tors. theta energy: -37.879
Dist. restrs. and SS energy: 2.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -543.214696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.214696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.492521 (E_RNA)
where:
Base-Base interactions energy: -419.930
where: short stacking energy: -152.677
Base-Backbone interact. energy: 2.233
local terms energy: -125.795929
where:
bonds (distance) C4'-P energy: -17.935
bonds (distance) P-C4' energy: -24.780
flat angles C4'-P-C4' energy: -24.944
flat angles P-C4'-P energy: -16.562
tors. eta vs tors. theta energy: -41.574
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -502.067020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.067020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.129008 (E_RNA)
where:
Base-Base interactions energy: -376.875
where: short stacking energy: -141.271
Base-Backbone interact. energy: 4.069
local terms energy: -132.323060
where:
bonds (distance) C4'-P energy: -20.112
bonds (distance) P-C4' energy: -28.531
flat angles C4'-P-C4' energy: -24.178
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: -38.114
Dist. restrs. and SS energy: 3.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -641.817058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.817058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.944931 (E_RNA)
where:
Base-Base interactions energy: -467.931
where: short stacking energy: -179.207
Base-Backbone interact. energy: -0.002
local terms energy: -174.011492
where:
bonds (distance) C4'-P energy: -31.059
bonds (distance) P-C4' energy: -28.570
flat angles C4'-P-C4' energy: -37.319
flat angles P-C4'-P energy: -22.447
tors. eta vs tors. theta energy: -54.617
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -629.801337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.801337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.935415 (E_RNA)
where:
Base-Base interactions energy: -457.244
where: short stacking energy: -182.321
Base-Backbone interact. energy: -0.042
local terms energy: -172.648878
where:
bonds (distance) C4'-P energy: -29.876
bonds (distance) P-C4' energy: -32.565
flat angles C4'-P-C4' energy: -32.547
flat angles P-C4'-P energy: -25.372
tors. eta vs tors. theta energy: -52.290
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -615.781907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.781907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.880721 (E_RNA)
where:
Base-Base interactions energy: -454.608
where: short stacking energy: -172.632
Base-Backbone interact. energy: -0.006
local terms energy: -161.266157
where:
bonds (distance) C4'-P energy: -20.990
bonds (distance) P-C4' energy: -34.895
flat angles C4'-P-C4' energy: -30.959
flat angles P-C4'-P energy: -23.486
tors. eta vs tors. theta energy: -50.936
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -618.919897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.919897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.440365 (E_RNA)
where:
Base-Base interactions energy: -463.519
where: short stacking energy: -177.371
Base-Backbone interact. energy: -0.042
local terms energy: -156.352880
where:
bonds (distance) C4'-P energy: -29.519
bonds (distance) P-C4' energy: -21.922
flat angles C4'-P-C4' energy: -31.762
flat angles P-C4'-P energy: -21.326
tors. eta vs tors. theta energy: -51.823
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -576.041489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.041489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.755490 (E_RNA)
where:
Base-Base interactions energy: -433.727
where: short stacking energy: -162.474
Base-Backbone interact. energy: 2.686
local terms energy: -145.714352
where:
bonds (distance) C4'-P energy: -25.737
bonds (distance) P-C4' energy: -25.827
flat angles C4'-P-C4' energy: -30.105
flat angles P-C4'-P energy: -21.874
tors. eta vs tors. theta energy: -42.170
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -570.876860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.876860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.179636 (E_RNA)
where:
Base-Base interactions energy: -429.732
where: short stacking energy: -159.977
Base-Backbone interact. energy: 0.405
local terms energy: -141.852263
where:
bonds (distance) C4'-P energy: -22.484
bonds (distance) P-C4' energy: -25.620
flat angles C4'-P-C4' energy: -31.319
flat angles P-C4'-P energy: -20.142
tors. eta vs tors. theta energy: -42.287
Dist. restrs. and SS energy: 0.303 (S_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: -550.729446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.729446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.475925 (E_RNA)
where:
Base-Base interactions energy: -401.083
where: short stacking energy: -144.662
Base-Backbone interact. energy: 0.271
local terms energy: -150.663887
where:
bonds (distance) C4'-P energy: -27.034
bonds (distance) P-C4' energy: -27.863
flat angles C4'-P-C4' energy: -32.237
flat angles P-C4'-P energy: -20.106
tors. eta vs tors. theta energy: -43.424
Dist. restrs. and SS energy: 0.746 (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: 1
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -539.876895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.876895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.795675 (E_RNA)
where:
Base-Base interactions energy: -398.980
where: short stacking energy: -143.711
Base-Backbone interact. energy: -0.613
local terms energy: -141.202391
where:
bonds (distance) C4'-P energy: -24.762
bonds (distance) P-C4' energy: -20.759
flat angles C4'-P-C4' energy: -34.865
flat angles P-C4'-P energy: -19.208
tors. eta vs tors. theta energy: -41.609
Dist. restrs. and SS energy: 0.919 (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: 10
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -520.050250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.050250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.788625 (E_RNA)
where:
Base-Base interactions energy: -397.365
where: short stacking energy: -148.105
Base-Backbone interact. energy: -0.994
local terms energy: -122.429804
where:
bonds (distance) C4'-P energy: -19.407
bonds (distance) P-C4' energy: -18.597
flat angles C4'-P-C4' energy: -22.010
flat angles P-C4'-P energy: -22.529
tors. eta vs tors. theta energy: -39.887
Dist. restrs. and SS energy: 0.738 (S_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: 388
Temperature: 1.350000
Total energy: -508.812809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.812809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.125933 (E_RNA)
where:
Base-Base interactions energy: -379.685
where: short stacking energy: -135.091
Base-Backbone interact. energy: -0.409
local terms energy: -130.032609
where:
bonds (distance) C4'-P energy: -30.492
bonds (distance) P-C4' energy: -15.338
flat angles C4'-P-C4' energy: -30.170
flat angles P-C4'-P energy: -17.288
tors. eta vs tors. theta energy: -36.744
Dist. restrs. and SS energy: 1.313 (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: 5
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -640.263978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.263978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.590566 (E_RNA)
where:
Base-Base interactions energy: -465.879
where: short stacking energy: -178.009
Base-Backbone interact. energy: -0.001
local terms energy: -174.710426
where:
bonds (distance) C4'-P energy: -29.220
bonds (distance) P-C4' energy: -32.002
flat angles C4'-P-C4' energy: -35.186
flat angles P-C4'-P energy: -23.635
tors. eta vs tors. theta energy: -54.668
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -627.977511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.977511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.396810 (E_RNA)
where:
Base-Base interactions energy: -458.910
where: short stacking energy: -173.967
Base-Backbone interact. energy: -0.001
local terms energy: -169.485905
where:
bonds (distance) C4'-P energy: -21.826
bonds (distance) P-C4' energy: -34.152
flat angles C4'-P-C4' energy: -33.267
flat angles P-C4'-P energy: -27.344
tors. eta vs tors. theta energy: -52.896
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -617.849719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.849719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.095283 (E_RNA)
where:
Base-Base interactions energy: -458.232
where: short stacking energy: -175.027
Base-Backbone interact. energy: -0.001
local terms energy: -159.862205
where:
bonds (distance) C4'-P energy: -27.997
bonds (distance) P-C4' energy: -26.922
flat angles C4'-P-C4' energy: -30.237
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -51.290
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -629.736093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.736093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.245746 (E_RNA)
where:
Base-Base interactions energy: -458.769
where: short stacking energy: -177.837
Base-Backbone interact. energy: -0.000
local terms energy: -171.476374
where:
bonds (distance) C4'-P energy: -23.110
bonds (distance) P-C4' energy: -33.131
flat angles C4'-P-C4' energy: -34.043
flat angles P-C4'-P energy: -29.101
tors. eta vs tors. theta energy: -52.092
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -565.445247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.445247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.790181 (E_RNA)
where:
Base-Base interactions energy: -421.200
where: short stacking energy: -157.907
Base-Backbone interact. energy: 1.983
local terms energy: -146.572345
where:
bonds (distance) C4'-P energy: -25.050
bonds (distance) P-C4' energy: -27.451
flat angles C4'-P-C4' energy: -33.465
flat angles P-C4'-P energy: -21.213
tors. eta vs tors. theta energy: -39.393
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -564.461253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.461253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.981442 (E_RNA)
where:
Base-Base interactions energy: -422.033
where: short stacking energy: -159.050
Base-Backbone interact. energy: 0.241
local terms energy: -143.188792
where:
bonds (distance) C4'-P energy: -16.696
bonds (distance) P-C4' energy: -29.457
flat angles C4'-P-C4' energy: -30.981
flat angles P-C4'-P energy: -23.929
tors. eta vs tors. theta energy: -42.125
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -555.239322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.239322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.377989 (E_RNA)
where:
Base-Base interactions energy: -420.474
where: short stacking energy: -168.033
Base-Backbone interact. energy: -1.545
local terms energy: -138.778237
where:
bonds (distance) C4'-P energy: -31.917
bonds (distance) P-C4' energy: -22.891
flat angles C4'-P-C4' energy: -29.285
flat angles P-C4'-P energy: -8.430
tors. eta vs tors. theta energy: -46.255
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.419 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -547.054615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.054615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.507272 (E_RNA)
where:
Base-Base interactions energy: -417.124
where: short stacking energy: -154.398
Base-Backbone interact. energy: 4.197
local terms energy: -134.580453
where:
bonds (distance) C4'-P energy: -25.630
bonds (distance) P-C4' energy: -16.603
flat angles C4'-P-C4' energy: -31.689
flat angles P-C4'-P energy: -19.187
tors. eta vs tors. theta energy: -41.470
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -531.002198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.002198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.638072 (E_RNA)
where:
Base-Base interactions energy: -409.476
where: short stacking energy: -149.537
Base-Backbone interact. energy: 3.122
local terms energy: -125.283861
where:
bonds (distance) C4'-P energy: -20.312
bonds (distance) P-C4' energy: -24.386
flat angles C4'-P-C4' energy: -23.398
flat angles P-C4'-P energy: -18.485
tors. eta vs tors. theta energy: -38.702
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -489.124168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.124168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.116038 (E_RNA)
where:
Base-Base interactions energy: -360.990
where: short stacking energy: -127.184
Base-Backbone interact. energy: 0.384
local terms energy: -130.510065
where:
bonds (distance) C4'-P energy: -26.345
bonds (distance) P-C4' energy: -20.452
flat angles C4'-P-C4' energy: -23.843
flat angles P-C4'-P energy: -18.428
tors. eta vs tors. theta energy: -41.442
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -635.526700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.526700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.796560 (E_RNA)
where:
Base-Base interactions energy: -461.123
where: short stacking energy: -173.321
Base-Backbone interact. energy: -0.006
local terms energy: -174.668392
where:
bonds (distance) C4'-P energy: -28.382
bonds (distance) P-C4' energy: -32.599
flat angles C4'-P-C4' energy: -35.261
flat angles P-C4'-P energy: -25.282
tors. eta vs tors. theta energy: -53.146
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -627.359241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.359241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.607144 (E_RNA)
where:
Base-Base interactions energy: -458.136
where: short stacking energy: -172.758
Base-Backbone interact. energy: -0.012
local terms energy: -169.458579
where:
bonds (distance) C4'-P energy: -31.034
bonds (distance) P-C4' energy: -30.244
flat angles C4'-P-C4' energy: -32.986
flat angles P-C4'-P energy: -22.488
tors. eta vs tors. theta energy: -52.708
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -624.920665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.920665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.089169 (E_RNA)
where:
Base-Base interactions energy: -456.586
where: short stacking energy: -176.423
Base-Backbone interact. energy: -0.000
local terms energy: -168.502606
where:
bonds (distance) C4'-P energy: -33.092
bonds (distance) P-C4' energy: -21.151
flat angles C4'-P-C4' energy: -34.563
flat angles P-C4'-P energy: -26.523
tors. eta vs tors. theta energy: -53.174
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -623.132077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.132077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.474850 (E_RNA)
where:
Base-Base interactions energy: -468.148
where: short stacking energy: -181.415
Base-Backbone interact. energy: -0.043
local terms energy: -156.180663
where:
bonds (distance) C4'-P energy: -19.505
bonds (distance) P-C4' energy: -24.974
flat angles C4'-P-C4' energy: -31.306
flat angles P-C4'-P energy: -28.990
tors. eta vs tors. theta energy: -51.406
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -564.261150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.261150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.515896 (E_RNA)
where:
Base-Base interactions energy: -422.859
where: short stacking energy: -155.877
Base-Backbone interact. energy: -1.236
local terms energy: -141.420946
where:
bonds (distance) C4'-P energy: -25.492
bonds (distance) P-C4' energy: -23.260
flat angles C4'-P-C4' energy: -29.245
flat angles P-C4'-P energy: -20.765
tors. eta vs tors. theta energy: -42.659
Dist. restrs. and SS energy: 1.255 (S_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: 390
Temperature: 1.150000
Total energy: -574.284973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.284973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.897600 (E_RNA)
where:
Base-Base interactions energy: -436.130
where: short stacking energy: -160.015
Base-Backbone interact. energy: 3.614
local terms energy: -142.381721
where:
bonds (distance) C4'-P energy: -28.958
bonds (distance) P-C4' energy: -24.155
flat angles C4'-P-C4' energy: -31.147
flat angles P-C4'-P energy: -18.029
tors. eta vs tors. theta energy: -40.093
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -561.713745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.713745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.323695 (E_RNA)
where:
Base-Base interactions energy: -426.171
where: short stacking energy: -159.715
Base-Backbone interact. energy: 2.459
local terms energy: -138.612111
where:
bonds (distance) C4'-P energy: -19.068
bonds (distance) P-C4' energy: -20.906
flat angles C4'-P-C4' energy: -31.941
flat angles P-C4'-P energy: -24.960
tors. eta vs tors. theta energy: -41.737
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -532.488785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.488785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.704610 (E_RNA)
where:
Base-Base interactions energy: -402.750
where: short stacking energy: -147.728
Base-Backbone interact. energy: -1.436
local terms energy: -129.518830
where:
bonds (distance) C4'-P energy: -21.141
bonds (distance) P-C4' energy: -27.366
flat angles C4'-P-C4' energy: -21.381
flat angles P-C4'-P energy: -18.423
tors. eta vs tors. theta energy: -41.207
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -524.695478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.695478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.678501 (E_RNA)
where:
Base-Base interactions energy: -395.904
where: short stacking energy: -143.966
Base-Backbone interact. energy: 1.774
local terms energy: -131.549087
where:
bonds (distance) C4'-P energy: -24.827
bonds (distance) P-C4' energy: -26.323
flat angles C4'-P-C4' energy: -26.137
flat angles P-C4'-P energy: -15.607
tors. eta vs tors. theta energy: -38.654
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -504.748586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.748586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.661958 (E_RNA)
where:
Base-Base interactions energy: -374.722
where: short stacking energy: -141.734
Base-Backbone interact. energy: 2.249
local terms energy: -133.189667
where:
bonds (distance) C4'-P energy: -21.841
bonds (distance) P-C4' energy: -24.165
flat angles C4'-P-C4' energy: -29.893
flat angles P-C4'-P energy: -19.737
tors. eta vs tors. theta energy: -37.553
Dist. restrs. and SS energy: 0.913 (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: 5
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -630.506752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.506752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.721339 (E_RNA)
where:
Base-Base interactions energy: -461.654
where: short stacking energy: -172.853
Base-Backbone interact. energy: -0.051
local terms energy: -169.015650
where:
bonds (distance) C4'-P energy: -18.518
bonds (distance) P-C4' energy: -30.840
flat angles C4'-P-C4' energy: -37.120
flat angles P-C4'-P energy: -28.903
tors. eta vs tors. theta energy: -53.635
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -635.838714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.838714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.106610 (E_RNA)
where:
Base-Base interactions energy: -462.742
where: short stacking energy: -180.930
Base-Backbone interact. energy: -0.001
local terms energy: -173.363129
where:
bonds (distance) C4'-P energy: -26.199
bonds (distance) P-C4' energy: -36.124
flat angles C4'-P-C4' energy: -31.225
flat angles P-C4'-P energy: -24.363
tors. eta vs tors. theta energy: -55.453
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -628.981691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.981691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.338124 (E_RNA)
where:
Base-Base interactions energy: -464.609
where: short stacking energy: -181.531
Base-Backbone interact. energy: -0.124
local terms energy: -164.605980
where:
bonds (distance) C4'-P energy: -23.462
bonds (distance) P-C4' energy: -27.704
flat angles C4'-P-C4' energy: -35.032
flat angles P-C4'-P energy: -27.176
tors. eta vs tors. theta energy: -51.232
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -625.736203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.736203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.047431 (E_RNA)
where:
Base-Base interactions energy: -459.774
where: short stacking energy: -176.581
Base-Backbone interact. energy: -0.290
local terms energy: -165.983775
where:
bonds (distance) C4'-P energy: -28.060
bonds (distance) P-C4' energy: -31.431
flat angles C4'-P-C4' energy: -28.809
flat angles P-C4'-P energy: -24.313
tors. eta vs tors. theta energy: -53.371
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -580.404625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.404625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.882808 (E_RNA)
where:
Base-Base interactions energy: -439.941
where: short stacking energy: -163.893
Base-Backbone interact. energy: 0.813
local terms energy: -142.438524
where:
bonds (distance) C4'-P energy: -22.232
bonds (distance) P-C4' energy: -26.991
flat angles C4'-P-C4' energy: -32.572
flat angles P-C4'-P energy: -18.994
tors. eta vs tors. theta energy: -41.650
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -575.987894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.987894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.246541 (E_RNA)
where:
Base-Base interactions energy: -427.416
where: short stacking energy: -155.876
Base-Backbone interact. energy: 0.214
local terms energy: -149.043963
where:
bonds (distance) C4'-P energy: -22.056
bonds (distance) P-C4' energy: -31.043
flat angles C4'-P-C4' energy: -30.443
flat angles P-C4'-P energy: -23.443
tors. eta vs tors. theta energy: -42.059
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -563.872797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.872797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.774004 (E_RNA)
where:
Base-Base interactions energy: -427.091
where: short stacking energy: -164.139
Base-Backbone interact. energy: 1.511
local terms energy: -139.194098
where:
bonds (distance) C4'-P energy: -25.635
bonds (distance) P-C4' energy: -23.579
flat angles C4'-P-C4' energy: -30.259
flat angles P-C4'-P energy: -16.420
tors. eta vs tors. theta energy: -43.302
Dist. restrs. and SS energy: 0.901 (S_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: 391
Temperature: 1.250000
Total energy: -536.232218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.232218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.151542 (E_RNA)
where:
Base-Base interactions energy: -408.527
where: short stacking energy: -148.011
Base-Backbone interact. energy: 3.462
local terms energy: -132.086706
where:
bonds (distance) C4'-P energy: -22.693
bonds (distance) P-C4' energy: -20.602
flat angles C4'-P-C4' energy: -27.289
flat angles P-C4'-P energy: -20.225
tors. eta vs tors. theta energy: -41.278
Dist. restrs. and SS energy: 0.919 (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: 9
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -539.402685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.402685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.821125 (E_RNA)
where:
Base-Base interactions energy: -421.425
where: short stacking energy: -154.313
Base-Backbone interact. energy: 1.734
local terms energy: -120.695441
where:
bonds (distance) C4'-P energy: -14.588
bonds (distance) P-C4' energy: -22.175
flat angles C4'-P-C4' energy: -26.465
flat angles P-C4'-P energy: -20.523
tors. eta vs tors. theta energy: -36.946
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -527.173907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.173907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.623963 (E_RNA)
where:
Base-Base interactions energy: -408.329
where: short stacking energy: -144.443
Base-Backbone interact. energy: -0.801
local terms energy: -118.494581
where:
bonds (distance) C4'-P energy: -20.552
bonds (distance) P-C4' energy: -14.736
flat angles C4'-P-C4' energy: -26.168
flat angles P-C4'-P energy: -17.591
tors. eta vs tors. theta energy: -39.448
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -640.020556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.020556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.114434 (E_RNA)
where:
Base-Base interactions energy: -461.774
where: short stacking energy: -173.816
Base-Backbone interact. energy: -0.002
local terms energy: -178.339215
where:
bonds (distance) C4'-P energy: -28.192
bonds (distance) P-C4' energy: -31.676
flat angles C4'-P-C4' energy: -35.582
flat angles P-C4'-P energy: -28.843
tors. eta vs tors. theta energy: -54.046
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -626.806488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.806488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.687858 (E_RNA)
where:
Base-Base interactions energy: -457.530
where: short stacking energy: -174.997
Base-Backbone interact. energy: -0.576
local terms energy: -169.581580
where:
bonds (distance) C4'-P energy: -27.111
bonds (distance) P-C4' energy: -32.629
flat angles C4'-P-C4' energy: -28.885
flat angles P-C4'-P energy: -27.870
tors. eta vs tors. theta energy: -53.087
Dist. restrs. and SS energy: 0.881 (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: 8
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -612.264448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.264448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.556267 (E_RNA)
where:
Base-Base interactions energy: -450.505
where: short stacking energy: -174.700
Base-Backbone interact. energy: -0.043
local terms energy: -162.837054
where:
bonds (distance) C4'-P energy: -24.382
bonds (distance) P-C4' energy: -29.318
flat angles C4'-P-C4' energy: -31.063
flat angles P-C4'-P energy: -26.474
tors. eta vs tors. theta energy: -51.600
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -615.098929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.098929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.341907 (E_RNA)
where:
Base-Base interactions energy: -450.760
where: short stacking energy: -176.759
Base-Backbone interact. energy: -0.003
local terms energy: -164.578247
where:
bonds (distance) C4'-P energy: -31.163
bonds (distance) P-C4' energy: -32.447
flat angles C4'-P-C4' energy: -33.778
flat angles P-C4'-P energy: -16.853
tors. eta vs tors. theta energy: -50.337
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -577.264320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.264320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.987350 (E_RNA)
where:
Base-Base interactions energy: -425.139
where: short stacking energy: -161.946
Base-Backbone interact. energy: -0.024
local terms energy: -155.476983
where:
bonds (distance) C4'-P energy: -31.329
bonds (distance) P-C4' energy: -27.495
flat angles C4'-P-C4' energy: -31.309
flat angles P-C4'-P energy: -20.869
tors. eta vs tors. theta energy: -44.475
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.653 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -567.165733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.165733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.925770 (E_RNA)
where:
Base-Base interactions energy: -415.265
where: short stacking energy: -154.141
Base-Backbone interact. energy: -0.980
local terms energy: -152.440306
where:
bonds (distance) C4'-P energy: -26.214
bonds (distance) P-C4' energy: -24.816
flat angles C4'-P-C4' energy: -31.149
flat angles P-C4'-P energy: -27.727
tors. eta vs tors. theta energy: -42.535
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -547.845727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.845727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.491374 (E_RNA)
where:
Base-Base interactions energy: -410.877
where: short stacking energy: -153.352
Base-Backbone interact. energy: 1.674
local terms energy: -139.288723
where:
bonds (distance) C4'-P energy: -18.076
bonds (distance) P-C4' energy: -27.394
flat angles C4'-P-C4' energy: -30.028
flat angles P-C4'-P energy: -21.528
tors. eta vs tors. theta energy: -42.263
Dist. restrs. and SS energy: 0.646 (S_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: 392
Temperature: 1.250000
Total energy: -553.412451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.412451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.168642 (E_RNA)
where:
Base-Base interactions energy: -403.525
where: short stacking energy: -150.116
Base-Backbone interact. energy: 3.050
local terms energy: -153.694148
where:
bonds (distance) C4'-P energy: -25.456
bonds (distance) P-C4' energy: -26.146
flat angles C4'-P-C4' energy: -33.794
flat angles P-C4'-P energy: -26.158
tors. eta vs tors. theta energy: -42.141
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -525.686132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.686132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.630164 (E_RNA)
where:
Base-Base interactions energy: -380.691
where: short stacking energy: -137.271
Base-Backbone interact. energy: 0.473
local terms energy: -148.412000
where:
bonds (distance) C4'-P energy: -30.981
bonds (distance) P-C4' energy: -27.462
flat angles C4'-P-C4' energy: -29.299
flat angles P-C4'-P energy: -19.090
tors. eta vs tors. theta energy: -41.580
Dist. restrs. and SS energy: 2.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -539.198316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.198316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.798486 (E_RNA)
where:
Base-Base interactions energy: -414.427
where: short stacking energy: -153.990
Base-Backbone interact. energy: 2.488
local terms energy: -127.975075
where:
bonds (distance) C4'-P energy: -10.328
bonds (distance) P-C4' energy: -26.700
flat angles C4'-P-C4' energy: -29.488
flat angles P-C4'-P energy: -20.587
tors. eta vs tors. theta energy: -40.873
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -636.315407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.315407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.747999 (E_RNA)
where:
Base-Base interactions energy: -466.507
where: short stacking energy: -177.954
Base-Backbone interact. energy: -0.001
local terms energy: -170.239173
where:
bonds (distance) C4'-P energy: -30.608
bonds (distance) P-C4' energy: -30.210
flat angles C4'-P-C4' energy: -33.324
flat angles P-C4'-P energy: -23.164
tors. eta vs tors. theta energy: -52.934
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -637.472898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.472898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.698902 (E_RNA)
where:
Base-Base interactions energy: -467.500
where: short stacking energy: -179.802
Base-Backbone interact. energy: -0.005
local terms energy: -170.194003
where:
bonds (distance) C4'-P energy: -30.073
bonds (distance) P-C4' energy: -28.340
flat angles C4'-P-C4' energy: -34.926
flat angles P-C4'-P energy: -23.711
tors. eta vs tors. theta energy: -53.145
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -612.359385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.359385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.669407 (E_RNA)
where:
Base-Base interactions energy: -452.319
where: short stacking energy: -177.833
Base-Backbone interact. energy: -0.019
local terms energy: -161.127004
where:
bonds (distance) C4'-P energy: -20.826
bonds (distance) P-C4' energy: -30.360
flat angles C4'-P-C4' energy: -34.137
flat angles P-C4'-P energy: -24.849
tors. eta vs tors. theta energy: -50.956
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -623.463860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.463860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.591867 (E_RNA)
where:
Base-Base interactions energy: -454.755
where: short stacking energy: -172.245
Base-Backbone interact. energy: -0.004
local terms energy: -168.832845
where:
bonds (distance) C4'-P energy: -26.058
bonds (distance) P-C4' energy: -32.423
flat angles C4'-P-C4' energy: -32.938
flat angles P-C4'-P energy: -26.206
tors. eta vs tors. theta energy: -51.209
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -570.990382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.990382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.247167 (E_RNA)
where:
Base-Base interactions energy: -433.425
where: short stacking energy: -156.374
Base-Backbone interact. energy: -0.864
local terms energy: -139.749179
where:
bonds (distance) C4'-P energy: -26.892
bonds (distance) P-C4' energy: -19.943
flat angles C4'-P-C4' energy: -30.711
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -42.384
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.791 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -573.835097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.835097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.216822 (E_RNA)
where:
Base-Base interactions energy: -434.003
where: short stacking energy: -155.495
Base-Backbone interact. energy: 0.580
local terms energy: -140.794120
where:
bonds (distance) C4'-P energy: -20.563
bonds (distance) P-C4' energy: -26.784
flat angles C4'-P-C4' energy: -33.772
flat angles P-C4'-P energy: -19.141
tors. eta vs tors. theta energy: -40.533
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -552.943349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.943349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.597872 (E_RNA)
where:
Base-Base interactions energy: -412.548
where: short stacking energy: -151.905
Base-Backbone interact. energy: 6.902
local terms energy: -147.951955
where:
bonds (distance) C4'-P energy: -22.283
bonds (distance) P-C4' energy: -30.409
flat angles C4'-P-C4' energy: -34.117
flat angles P-C4'-P energy: -17.365
tors. eta vs tors. theta energy: -43.778
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -505.794600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.794600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.941220 (E_RNA)
where:
Base-Base interactions energy: -389.883
where: short stacking energy: -147.360
Base-Backbone interact. energy: 0.233
local terms energy: -117.290992
where:
bonds (distance) C4'-P energy: -29.176
bonds (distance) P-C4' energy: -20.590
flat angles C4'-P-C4' energy: -22.772
flat angles P-C4'-P energy: -11.397
tors. eta vs tors. theta energy: -33.356
Dist. restrs. and SS energy: 1.147 (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: 10
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -551.679688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.679688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.212837 (E_RNA)
where:
Base-Base interactions energy: -412.301
where: short stacking energy: -148.727
Base-Backbone interact. energy: -0.250
local terms energy: -140.662619
where:
bonds (distance) C4'-P energy: -15.938
bonds (distance) P-C4' energy: -28.013
flat angles C4'-P-C4' energy: -29.191
flat angles P-C4'-P energy: -27.565
tors. eta vs tors. theta energy: -39.955
Dist. restrs. and SS energy: 1.533 (S_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: 393
Temperature: 1.350000
Total energy: -511.943597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.943597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.346812 (E_RNA)
where:
Base-Base interactions energy: -409.906
where: short stacking energy: -144.134
Base-Backbone interact. energy: 1.488
local terms energy: -103.928356
where:
bonds (distance) C4'-P energy: -12.841
bonds (distance) P-C4' energy: -10.978
flat angles C4'-P-C4' energy: -26.300
flat angles P-C4'-P energy: -14.478
tors. eta vs tors. theta energy: -39.331
Dist. restrs. and SS energy: 0.403 (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: 5
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -640.664528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.664528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.761783 (E_RNA)
where:
Base-Base interactions energy: -475.146
where: short stacking energy: -181.440
Base-Backbone interact. energy: -0.025
local terms energy: -165.591287
where:
bonds (distance) C4'-P energy: -24.833
bonds (distance) P-C4' energy: -28.746
flat angles C4'-P-C4' energy: -34.274
flat angles P-C4'-P energy: -26.097
tors. eta vs tors. theta energy: -51.641
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -638.930829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.930829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.028486 (E_RNA)
where:
Base-Base interactions energy: -466.340
where: short stacking energy: -178.183
Base-Backbone interact. energy: -0.001
local terms energy: -173.428514
where:
bonds (distance) C4'-P energy: -29.525
bonds (distance) P-C4' energy: -30.553
flat angles C4'-P-C4' energy: -34.733
flat angles P-C4'-P energy: -27.957
tors. eta vs tors. theta energy: -50.661
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -633.800884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.800884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.877725 (E_RNA)
where:
Base-Base interactions energy: -461.793
where: short stacking energy: -177.246
Base-Backbone interact. energy: -0.006
local terms energy: -172.078757
where:
bonds (distance) C4'-P energy: -28.874
bonds (distance) P-C4' energy: -31.450
flat angles C4'-P-C4' energy: -33.923
flat angles P-C4'-P energy: -25.843
tors. eta vs tors. theta energy: -51.990
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -613.725515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.725515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.811572 (E_RNA)
where:
Base-Base interactions energy: -456.938
where: short stacking energy: -177.496
Base-Backbone interact. energy: -0.001
local terms energy: -159.030391
where:
bonds (distance) C4'-P energy: -20.787
bonds (distance) P-C4' energy: -31.503
flat angles C4'-P-C4' energy: -30.218
flat angles P-C4'-P energy: -24.442
tors. eta vs tors. theta energy: -52.080
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.158 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -585.378035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.378035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.794777 (E_RNA)
where:
Base-Base interactions energy: -432.443
where: short stacking energy: -161.090
Base-Backbone interact. energy: -0.060
local terms energy: -153.290957
where:
bonds (distance) C4'-P energy: -23.391
bonds (distance) P-C4' energy: -30.020
flat angles C4'-P-C4' energy: -32.794
flat angles P-C4'-P energy: -24.094
tors. eta vs tors. theta energy: -42.993
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -566.036514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.036514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.381507 (E_RNA)
where:
Base-Base interactions energy: -427.495
where: short stacking energy: -159.068
Base-Backbone interact. energy: -0.426
local terms energy: -139.129432
where:
bonds (distance) C4'-P energy: -20.704
bonds (distance) P-C4' energy: -24.673
flat angles C4'-P-C4' energy: -28.051
flat angles P-C4'-P energy: -23.417
tors. eta vs tors. theta energy: -42.284
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -561.375226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.375226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.675327 (E_RNA)
where:
Base-Base interactions energy: -429.318
where: short stacking energy: -161.331
Base-Backbone interact. energy: 1.804
local terms energy: -135.161592
where:
bonds (distance) C4'-P energy: -21.878
bonds (distance) P-C4' energy: -19.228
flat angles C4'-P-C4' energy: -30.447
flat angles P-C4'-P energy: -23.929
tors. eta vs tors. theta energy: -39.680
Dist. restrs. and SS energy: 1.300 (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: 1
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -532.986519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.986519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.257529 (E_RNA)
where:
Base-Base interactions energy: -408.789
where: short stacking energy: -150.757
Base-Backbone interact. energy: -0.073
local terms energy: -125.396018
where:
bonds (distance) C4'-P energy: -26.025
bonds (distance) P-C4' energy: -18.959
flat angles C4'-P-C4' energy: -26.030
flat angles P-C4'-P energy: -15.720
tors. eta vs tors. theta energy: -38.662
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -539.490161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.490161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.939999 (E_RNA)
where:
Base-Base interactions energy: -405.598
where: short stacking energy: -153.613
Base-Backbone interact. energy: 2.830
local terms energy: -139.172315
where:
bonds (distance) C4'-P energy: -22.227
bonds (distance) P-C4' energy: -27.929
flat angles C4'-P-C4' energy: -26.803
flat angles P-C4'-P energy: -19.254
tors. eta vs tors. theta energy: -42.959
Dist. restrs. and SS energy: 2.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -518.858126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.858126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.664525 (E_RNA)
where:
Base-Base interactions energy: -397.913
where: short stacking energy: -153.437
Base-Backbone interact. energy: 2.571
local terms energy: -129.057734
where:
bonds (distance) C4'-P energy: -20.665
bonds (distance) P-C4' energy: -15.058
flat angles C4'-P-C4' energy: -29.525
flat angles P-C4'-P energy: -25.028
tors. eta vs tors. theta energy: -38.782
Dist. restrs. and SS energy: 4.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -626.662346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.662346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.073726 (E_RNA)
where:
Base-Base interactions energy: -452.178
where: short stacking energy: -168.176
Base-Backbone interact. energy: -0.003
local terms energy: -175.055982
where:
bonds (distance) C4'-P energy: -25.839
bonds (distance) P-C4' energy: -34.983
flat angles C4'-P-C4' energy: -36.015
flat angles P-C4'-P energy: -27.312
tors. eta vs tors. theta energy: -50.906
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -641.804517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.804517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.091265 (E_RNA)
where:
Base-Base interactions energy: -468.838
where: short stacking energy: -178.238
Base-Backbone interact. energy: -0.003
local terms energy: -173.250220
where:
bonds (distance) C4'-P energy: -28.075
bonds (distance) P-C4' energy: -29.363
flat angles C4'-P-C4' energy: -35.259
flat angles P-C4'-P energy: -27.249
tors. eta vs tors. theta energy: -53.304
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -629.872888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.872888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.213371 (E_RNA)
where:
Base-Base interactions energy: -465.246
where: short stacking energy: -181.321
Base-Backbone interact. energy: -0.001
local terms energy: -165.434063
where:
bonds (distance) C4'-P energy: -29.958
bonds (distance) P-C4' energy: -22.662
flat angles C4'-P-C4' energy: -34.846
flat angles P-C4'-P energy: -25.114
tors. eta vs tors. theta energy: -52.854
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -590.072561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.072561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.790135 (E_RNA)
where:
Base-Base interactions energy: -436.377
where: short stacking energy: -162.685
Base-Backbone interact. energy: 0.820
local terms energy: -155.232432
where:
bonds (distance) C4'-P energy: -28.442
bonds (distance) P-C4' energy: -27.892
flat angles C4'-P-C4' energy: -33.264
flat angles P-C4'-P energy: -22.191
tors. eta vs tors. theta energy: -43.443
Dist. restrs. and SS energy: 0.718 (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: 8
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -617.758898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.758898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.190062 (E_RNA)
where:
Base-Base interactions energy: -455.029
where: short stacking energy: -175.467
Base-Backbone interact. energy: -0.042
local terms energy: -163.748996
where:
bonds (distance) C4'-P energy: -19.020
bonds (distance) P-C4' energy: -31.635
flat angles C4'-P-C4' energy: -33.702
flat angles P-C4'-P energy: -28.747
tors. eta vs tors. theta energy: -50.645
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -573.725610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.725610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.161417 (E_RNA)
where:
Base-Base interactions energy: -428.905
where: short stacking energy: -155.988
Base-Backbone interact. energy: 0.869
local terms energy: -146.704317
where:
bonds (distance) C4'-P energy: -23.905
bonds (distance) P-C4' energy: -25.603
flat angles C4'-P-C4' energy: -33.857
flat angles P-C4'-P energy: -21.768
tors. eta vs tors. theta energy: -41.571
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -567.867242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.867242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.195244 (E_RNA)
where:
Base-Base interactions energy: -409.521
where: short stacking energy: -149.374
Base-Backbone interact. energy: 0.008
local terms energy: -158.681915
where:
bonds (distance) C4'-P energy: -25.467
bonds (distance) P-C4' energy: -28.752
flat angles C4'-P-C4' energy: -34.311
flat angles P-C4'-P energy: -25.172
tors. eta vs tors. theta energy: -44.979
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -552.540964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.540964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.816966 (E_RNA)
where:
Base-Base interactions energy: -421.085
where: short stacking energy: -153.845
Base-Backbone interact. energy: -0.508
local terms energy: -131.224420
where:
bonds (distance) C4'-P energy: -22.378
bonds (distance) P-C4' energy: -29.096
flat angles C4'-P-C4' energy: -26.156
flat angles P-C4'-P energy: -14.618
tors. eta vs tors. theta energy: -38.977
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -525.569740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.569740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.209882 (E_RNA)
where:
Base-Base interactions energy: -379.691
where: short stacking energy: -141.204
Base-Backbone interact. energy: -0.252
local terms energy: -147.266986
where:
bonds (distance) C4'-P energy: -25.234
bonds (distance) P-C4' energy: -33.483
flat angles C4'-P-C4' energy: -30.320
flat angles P-C4'-P energy: -19.333
tors. eta vs tors. theta energy: -38.897
Dist. restrs. and SS energy: 1.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -525.434747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.434747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.544218 (E_RNA)
where:
Base-Base interactions energy: -394.922
where: short stacking energy: -148.320
Base-Backbone interact. energy: -0.785
local terms energy: -137.837677
where:
bonds (distance) C4'-P energy: -21.567
bonds (distance) P-C4' energy: -21.031
flat angles C4'-P-C4' energy: -30.198
flat angles P-C4'-P energy: -23.201
tors. eta vs tors. theta energy: -41.841
Dist. restrs. and SS energy: 8.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -637.711570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.711570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.871979 (E_RNA)
where:
Base-Base interactions energy: -468.103
where: short stacking energy: -177.564
Base-Backbone interact. energy: -0.001
local terms energy: -169.768303
where:
bonds (distance) C4'-P energy: -33.213
bonds (distance) P-C4' energy: -23.331
flat angles C4'-P-C4' energy: -36.125
flat angles P-C4'-P energy: -23.798
tors. eta vs tors. theta energy: -53.302
Dist. restrs. and SS energy: 0.160 (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: 396
Temperature: 0.950000
Total energy: -631.090343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.090343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.470005 (E_RNA)
where:
Base-Base interactions energy: -462.454
where: short stacking energy: -181.315
Base-Backbone interact. energy: -0.001
local terms energy: -169.015258
where:
bonds (distance) C4'-P energy: -31.310
bonds (distance) P-C4' energy: -30.903
flat angles C4'-P-C4' energy: -31.193
flat angles P-C4'-P energy: -22.986
tors. eta vs tors. theta energy: -52.623
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -601.608375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.608375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.270184 (E_RNA)
where:
Base-Base interactions energy: -446.865
where: short stacking energy: -166.321
Base-Backbone interact. energy: -0.656
local terms energy: -154.749361
where:
bonds (distance) C4'-P energy: -26.460
bonds (distance) P-C4' energy: -28.004
flat angles C4'-P-C4' energy: -31.618
flat angles P-C4'-P energy: -25.529
tors. eta vs tors. theta energy: -43.139
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -609.854858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.854858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.245341 (E_RNA)
where:
Base-Base interactions energy: -450.185
where: short stacking energy: -168.386
Base-Backbone interact. energy: -0.124
local terms energy: -159.972221
where:
bonds (distance) C4'-P energy: -32.860
bonds (distance) P-C4' energy: -23.094
flat angles C4'-P-C4' energy: -31.399
flat angles P-C4'-P energy: -19.681
tors. eta vs tors. theta energy: -52.938
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -581.749478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.749478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.575825 (E_RNA)
where:
Base-Base interactions energy: -436.675
where: short stacking energy: -159.014
Base-Backbone interact. energy: 2.940
local terms energy: -149.176158
where:
bonds (distance) C4'-P energy: -19.289
bonds (distance) P-C4' energy: -28.337
flat angles C4'-P-C4' energy: -33.817
flat angles P-C4'-P energy: -25.543
tors. eta vs tors. theta energy: -42.191
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -614.549152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.549152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.690836 (E_RNA)
where:
Base-Base interactions energy: -447.508
where: short stacking energy: -164.223
Base-Backbone interact. energy: -0.002
local terms energy: -167.181396
where:
bonds (distance) C4'-P energy: -30.509
bonds (distance) P-C4' energy: -27.661
flat angles C4'-P-C4' energy: -32.316
flat angles P-C4'-P energy: -26.478
tors. eta vs tors. theta energy: -50.216
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -561.815537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.815537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.510831 (E_RNA)
where:
Base-Base interactions energy: -414.335
where: short stacking energy: -152.610
Base-Backbone interact. energy: 2.678
local terms energy: -154.936894
where:
bonds (distance) C4'-P energy: -27.445
bonds (distance) P-C4' energy: -29.544
flat angles C4'-P-C4' energy: -29.727
flat angles P-C4'-P energy: -24.805
tors. eta vs tors. theta energy: -43.416
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.083 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -543.614891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.614891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.768972 (E_RNA)
where:
Base-Base interactions energy: -406.826
where: short stacking energy: -145.141
Base-Backbone interact. energy: 3.901
local terms energy: -141.844049
where:
bonds (distance) C4'-P energy: -28.299
bonds (distance) P-C4' energy: -25.477
flat angles C4'-P-C4' energy: -30.492
flat angles P-C4'-P energy: -16.527
tors. eta vs tors. theta energy: -41.049
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -513.851386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.851386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.944303 (E_RNA)
where:
Base-Base interactions energy: -392.367
where: short stacking energy: -145.947
Base-Backbone interact. energy: -0.140
local terms energy: -122.437673
where:
bonds (distance) C4'-P energy: -19.375
bonds (distance) P-C4' energy: -26.754
flat angles C4'-P-C4' energy: -24.488
flat angles P-C4'-P energy: -17.163
tors. eta vs tors. theta energy: -34.657
Dist. restrs. and SS energy: 1.093 (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: 9
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -520.996796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.996796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.695930 (E_RNA)
where:
Base-Base interactions energy: -400.011
where: short stacking energy: -144.743
Base-Backbone interact. energy: 0.012
local terms energy: -121.696924
where:
bonds (distance) C4'-P energy: -12.256
bonds (distance) P-C4' energy: -24.353
flat angles C4'-P-C4' energy: -26.663
flat angles P-C4'-P energy: -20.119
tors. eta vs tors. theta energy: -38.306
Dist. restrs. and SS energy: 0.699 (S_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: 397
Temperature: 0.900000
Total energy: -645.378629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.378629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.501557 (E_RNA)
where:
Base-Base interactions energy: -466.863
where: short stacking energy: -181.750
Base-Backbone interact. energy: -0.517
local terms energy: -178.121539
where:
bonds (distance) C4'-P energy: -25.952
bonds (distance) P-C4' energy: -34.658
flat angles C4'-P-C4' energy: -33.719
flat angles P-C4'-P energy: -31.956
tors. eta vs tors. theta energy: -51.837
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -605.943900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.943900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.414390 (E_RNA)
where:
Base-Base interactions energy: -447.393
where: short stacking energy: -163.868
Base-Backbone interact. energy: 0.534
local terms energy: -159.555609
where:
bonds (distance) C4'-P energy: -28.678
bonds (distance) P-C4' energy: -31.728
flat angles C4'-P-C4' energy: -33.863
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -41.460
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -618.392658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.392658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.608829 (E_RNA)
where:
Base-Base interactions energy: -452.563
where: short stacking energy: -174.582
Base-Backbone interact. energy: -0.281
local terms energy: -165.764490
where:
bonds (distance) C4'-P energy: -28.678
bonds (distance) P-C4' energy: -25.902
flat angles C4'-P-C4' energy: -36.186
flat angles P-C4'-P energy: -23.366
tors. eta vs tors. theta energy: -51.632
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -614.360198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.360198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.472289 (E_RNA)
where:
Base-Base interactions energy: -450.078
where: short stacking energy: -168.971
Base-Backbone interact. energy: -0.000
local terms energy: -166.925966
where:
bonds (distance) C4'-P energy: -24.849
bonds (distance) P-C4' energy: -30.671
flat angles C4'-P-C4' energy: -35.675
flat angles P-C4'-P energy: -24.701
tors. eta vs tors. theta energy: -51.030
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.532 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -570.166528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.166528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.557587 (E_RNA)
where:
Base-Base interactions energy: -431.601
where: short stacking energy: -157.980
Base-Backbone interact. energy: -0.193
local terms energy: -138.763304
where:
bonds (distance) C4'-P energy: -17.807
bonds (distance) P-C4' energy: -27.943
flat angles C4'-P-C4' energy: -31.019
flat angles P-C4'-P energy: -23.610
tors. eta vs tors. theta energy: -38.384
Dist. restrs. and SS energy: 0.391 (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: 8
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -606.910835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.910835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.328314 (E_RNA)
where:
Base-Base interactions energy: -447.532
where: short stacking energy: -168.390
Base-Backbone interact. energy: -0.000
local terms energy: -159.795469
where:
bonds (distance) C4'-P energy: -20.708
bonds (distance) P-C4' energy: -26.648
flat angles C4'-P-C4' energy: -32.692
flat angles P-C4'-P energy: -26.066
tors. eta vs tors. theta energy: -53.682
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -559.507099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.507099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.549909 (E_RNA)
where:
Base-Base interactions energy: -412.907
where: short stacking energy: -155.296
Base-Backbone interact. energy: -0.112
local terms energy: -148.957828
where:
bonds (distance) C4'-P energy: -26.399
bonds (distance) P-C4' energy: -27.282
flat angles C4'-P-C4' energy: -33.126
flat angles P-C4'-P energy: -20.044
tors. eta vs tors. theta energy: -42.106
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -567.444535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.444535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.662562 (E_RNA)
where:
Base-Base interactions energy: -428.080
where: short stacking energy: -160.971
Base-Backbone interact. energy: -0.202
local terms energy: -139.380851
where:
bonds (distance) C4'-P energy: -16.927
bonds (distance) P-C4' energy: -25.448
flat angles C4'-P-C4' energy: -31.771
flat angles P-C4'-P energy: -23.543
tors. eta vs tors. theta energy: -41.692
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -505.948014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.948014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.831794 (E_RNA)
where:
Base-Base interactions energy: -370.810
where: short stacking energy: -132.645
Base-Backbone interact. energy: 0.691
local terms energy: -140.712574
where:
bonds (distance) C4'-P energy: -25.798
bonds (distance) P-C4' energy: -32.267
flat angles C4'-P-C4' energy: -30.306
flat angles P-C4'-P energy: -20.113
tors. eta vs tors. theta energy: -32.230
Dist. restrs. and SS energy: 4.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -538.793594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.793594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.440383 (E_RNA)
where:
Base-Base interactions energy: -410.916
where: short stacking energy: -151.165
Base-Backbone interact. energy: 3.360
local terms energy: -131.897115
where:
bonds (distance) C4'-P energy: -14.762
bonds (distance) P-C4' energy: -24.890
flat angles C4'-P-C4' energy: -29.979
flat angles P-C4'-P energy: -20.077
tors. eta vs tors. theta energy: -42.190
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -650.349162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.349162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.469784 (E_RNA)
where:
Base-Base interactions energy: -473.150
where: short stacking energy: -180.913
Base-Backbone interact. energy: -0.001
local terms energy: -177.886741
where:
bonds (distance) C4'-P energy: -29.275
bonds (distance) P-C4' energy: -34.560
flat angles C4'-P-C4' energy: -33.396
flat angles P-C4'-P energy: -27.594
tors. eta vs tors. theta energy: -53.061
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -598.066591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.066591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.403110 (E_RNA)
where:
Base-Base interactions energy: -440.296
where: short stacking energy: -162.366
Base-Backbone interact. energy: 0.359
local terms energy: -158.466444
where:
bonds (distance) C4'-P energy: -28.266
bonds (distance) P-C4' energy: -30.335
flat angles C4'-P-C4' energy: -33.409
flat angles P-C4'-P energy: -21.702
tors. eta vs tors. theta energy: -44.755
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -620.848161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.848161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.166965 (E_RNA)
where:
Base-Base interactions energy: -449.955
where: short stacking energy: -171.209
Base-Backbone interact. energy: -0.006
local terms energy: -171.205946
where:
bonds (distance) C4'-P energy: -29.758
bonds (distance) P-C4' energy: -29.967
flat angles C4'-P-C4' energy: -32.270
flat angles P-C4'-P energy: -26.580
tors. eta vs tors. theta energy: -52.631
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -612.278232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.278232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.633223 (E_RNA)
where:
Base-Base interactions energy: -455.674
where: short stacking energy: -173.154
Base-Backbone interact. energy: -0.001
local terms energy: -156.957550
where:
bonds (distance) C4'-P energy: -21.865
bonds (distance) P-C4' energy: -24.859
flat angles C4'-P-C4' energy: -34.204
flat angles P-C4'-P energy: -26.160
tors. eta vs tors. theta energy: -49.871
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -610.436765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.436765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.169901 (E_RNA)
where:
Base-Base interactions energy: -438.238
where: short stacking energy: -170.744
Base-Backbone interact. energy: -0.001
local terms energy: -173.098821
where:
bonds (distance) C4'-P energy: -27.212
bonds (distance) P-C4' energy: -34.014
flat angles C4'-P-C4' energy: -34.059
flat angles P-C4'-P energy: -25.705
tors. eta vs tors. theta energy: -52.109
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -570.038070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.038070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.515557 (E_RNA)
where:
Base-Base interactions energy: -437.470
where: short stacking energy: -164.648
Base-Backbone interact. energy: 1.264
local terms energy: -134.309406
where:
bonds (distance) C4'-P energy: -24.129
bonds (distance) P-C4' energy: -23.123
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -15.504
tors. eta vs tors. theta energy: -39.128
Dist. restrs. and SS energy: 0.477 (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: 3
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -561.855689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.855689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.369070 (E_RNA)
where:
Base-Base interactions energy: -410.412
where: short stacking energy: -153.912
Base-Backbone interact. energy: 1.337
local terms energy: -153.293462
where:
bonds (distance) C4'-P energy: -28.455
bonds (distance) P-C4' energy: -24.861
flat angles C4'-P-C4' energy: -34.169
flat angles P-C4'-P energy: -22.683
tors. eta vs tors. theta energy: -43.125
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -540.948623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.948623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.649430 (E_RNA)
where:
Base-Base interactions energy: -406.717
where: short stacking energy: -149.154
Base-Backbone interact. energy: 0.066
local terms energy: -135.997979
where:
bonds (distance) C4'-P energy: -22.991
bonds (distance) P-C4' energy: -19.004
flat angles C4'-P-C4' energy: -27.725
flat angles P-C4'-P energy: -23.438
tors. eta vs tors. theta energy: -42.840
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -545.096869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.096869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.769491 (E_RNA)
where:
Base-Base interactions energy: -408.392
where: short stacking energy: -157.771
Base-Backbone interact. energy: 0.431
local terms energy: -137.808732
where:
bonds (distance) C4'-P energy: -22.686
bonds (distance) P-C4' energy: -20.958
flat angles C4'-P-C4' energy: -30.844
flat angles P-C4'-P energy: -19.947
tors. eta vs tors. theta energy: -43.374
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -518.258038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.258038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.503599 (E_RNA)
where:
Base-Base interactions energy: -384.730
where: short stacking energy: -135.220
Base-Backbone interact. energy: 0.849
local terms energy: -136.623327
where:
bonds (distance) C4'-P energy: -24.382
bonds (distance) P-C4' energy: -26.990
flat angles C4'-P-C4' energy: -31.163
flat angles P-C4'-P energy: -16.127
tors. eta vs tors. theta energy: -37.961
Dist. restrs. and SS energy: 2.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -646.745817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.745817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.904461 (E_RNA)
where:
Base-Base interactions energy: -476.442
where: short stacking energy: -182.291
Base-Backbone interact. energy: -0.243
local terms energy: -170.218807
where:
bonds (distance) C4'-P energy: -24.513
bonds (distance) P-C4' energy: -28.560
flat angles C4'-P-C4' energy: -36.712
flat angles P-C4'-P energy: -26.721
tors. eta vs tors. theta energy: -53.712
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -627.962219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.962219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.065113 (E_RNA)
where:
Base-Base interactions energy: -468.068
where: short stacking energy: -179.191
Base-Backbone interact. energy: -0.156
local terms energy: -159.841003
where:
bonds (distance) C4'-P energy: -27.304
bonds (distance) P-C4' energy: -26.643
flat angles C4'-P-C4' energy: -32.851
flat angles P-C4'-P energy: -22.497
tors. eta vs tors. theta energy: -50.546
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -596.423542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.423542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.019132 (E_RNA)
where:
Base-Base interactions energy: -439.501
where: short stacking energy: -162.598
Base-Backbone interact. energy: 0.557
local terms energy: -158.075236
where:
bonds (distance) C4'-P energy: -22.916
bonds (distance) P-C4' energy: -31.282
flat angles C4'-P-C4' energy: -35.961
flat angles P-C4'-P energy: -25.858
tors. eta vs tors. theta energy: -42.059
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -625.937525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.937525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.429620 (E_RNA)
where:
Base-Base interactions energy: -458.951
where: short stacking energy: -179.638
Base-Backbone interact. energy: -0.009
local terms energy: -167.614360
where:
bonds (distance) C4'-P energy: -27.192
bonds (distance) P-C4' energy: -30.153
flat angles C4'-P-C4' energy: -34.415
flat angles P-C4'-P energy: -21.847
tors. eta vs tors. theta energy: -54.008
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -601.375376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.375376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.841678 (E_RNA)
where:
Base-Base interactions energy: -438.679
where: short stacking energy: -164.948
Base-Backbone interact. energy: -0.001
local terms energy: -163.161778
where:
bonds (distance) C4'-P energy: -30.004
bonds (distance) P-C4' energy: -30.168
flat angles C4'-P-C4' energy: -32.814
flat angles P-C4'-P energy: -24.453
tors. eta vs tors. theta energy: -45.722
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -569.072296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.072296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.879422 (E_RNA)
where:
Base-Base interactions energy: -428.450
where: short stacking energy: -160.124
Base-Backbone interact. energy: -0.089
local terms energy: -141.340303
where:
bonds (distance) C4'-P energy: -26.828
bonds (distance) P-C4' energy: -16.935
flat angles C4'-P-C4' energy: -33.501
flat angles P-C4'-P energy: -24.041
tors. eta vs tors. theta energy: -40.035
Dist. restrs. and SS energy: 0.807 (S_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: 399
Temperature: 1.200000
Total energy: -543.009545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.009545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.792524 (E_RNA)
where:
Base-Base interactions energy: -414.679
where: short stacking energy: -152.762
Base-Backbone interact. energy: -1.274
local terms energy: -130.839139
where:
bonds (distance) C4'-P energy: -21.019
bonds (distance) P-C4' energy: -12.576
flat angles C4'-P-C4' energy: -30.062
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -43.612
Dist. restrs. and SS energy: 3.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -558.185861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.185861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.867219 (E_RNA)
where:
Base-Base interactions energy: -424.053
where: short stacking energy: -156.722
Base-Backbone interact. energy: 0.435
local terms energy: -135.249337
where:
bonds (distance) C4'-P energy: -14.157
bonds (distance) P-C4' energy: -23.753
flat angles C4'-P-C4' energy: -35.533
flat angles P-C4'-P energy: -23.208
tors. eta vs tors. theta energy: -38.598
Dist. restrs. and SS energy: 0.681 (S_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: 399
Temperature: 1.300000
Total energy: -533.103416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.103416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.696039 (E_RNA)
where:
Base-Base interactions energy: -411.072
where: short stacking energy: -148.401
Base-Backbone interact. energy: 0.546
local terms energy: -123.169893
where:
bonds (distance) C4'-P energy: -17.489
bonds (distance) P-C4' energy: -13.894
flat angles C4'-P-C4' energy: -26.848
flat angles P-C4'-P energy: -25.059
tors. eta vs tors. theta energy: -39.879
Dist. restrs. and SS energy: 0.593 (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: 1
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -513.891399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.891399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.593773 (E_RNA)
where:
Base-Base interactions energy: -383.660
where: short stacking energy: -131.323
Base-Backbone interact. energy: -1.676
local terms energy: -131.257149
where:
bonds (distance) C4'-P energy: -27.663
bonds (distance) P-C4' energy: -18.674
flat angles C4'-P-C4' energy: -20.101
flat angles P-C4'-P energy: -27.467
tors. eta vs tors. theta energy: -37.352
Dist. restrs. and SS energy: 2.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -639.639897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.639897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.938428 (E_RNA)
where:
Base-Base interactions energy: -467.228
where: short stacking energy: -177.994
Base-Backbone interact. energy: -0.001
local terms energy: -172.708864
where:
bonds (distance) C4'-P energy: -33.739
bonds (distance) P-C4' energy: -27.225
flat angles C4'-P-C4' energy: -33.927
flat angles P-C4'-P energy: -24.729
tors. eta vs tors. theta energy: -53.089
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -639.635834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.635834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.150993 (E_RNA)
where:
Base-Base interactions energy: -464.714
where: short stacking energy: -179.063
Base-Backbone interact. energy: -0.000
local terms energy: -175.437008
where:
bonds (distance) C4'-P energy: -31.747
bonds (distance) P-C4' energy: -31.776
flat angles C4'-P-C4' energy: -34.150
flat angles P-C4'-P energy: -24.871
tors. eta vs tors. theta energy: -52.892
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -631.122007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.122007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.392133 (E_RNA)
where:
Base-Base interactions energy: -460.964
where: short stacking energy: -172.935
Base-Backbone interact. energy: -0.000
local terms energy: -170.427515
where:
bonds (distance) C4'-P energy: -26.368
bonds (distance) P-C4' energy: -33.757
flat angles C4'-P-C4' energy: -33.736
flat angles P-C4'-P energy: -26.058
tors. eta vs tors. theta energy: -50.509
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -590.586698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.586698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.915342 (E_RNA)
where:
Base-Base interactions energy: -444.967
where: short stacking energy: -167.253
Base-Backbone interact. energy: 3.052
local terms energy: -149.000762
where:
bonds (distance) C4'-P energy: -24.435
bonds (distance) P-C4' energy: -26.812
flat angles C4'-P-C4' energy: -31.636
flat angles P-C4'-P energy: -23.914
tors. eta vs tors. theta energy: -42.203
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -605.243849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.243849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.655340 (E_RNA)
where:
Base-Base interactions energy: -449.678
where: short stacking energy: -171.711
Base-Backbone interact. energy: -0.006
local terms energy: -155.971037
where:
bonds (distance) C4'-P energy: -26.353
bonds (distance) P-C4' energy: -27.133
flat angles C4'-P-C4' energy: -29.908
flat angles P-C4'-P energy: -21.291
tors. eta vs tors. theta energy: -51.286
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -560.486357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.486357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.901483 (E_RNA)
where:
Base-Base interactions energy: -412.755
where: short stacking energy: -152.179
Base-Backbone interact. energy: -0.460
local terms energy: -147.687118
where:
bonds (distance) C4'-P energy: -21.903
bonds (distance) P-C4' energy: -31.643
flat angles C4'-P-C4' energy: -31.690
flat angles P-C4'-P energy: -22.484
tors. eta vs tors. theta energy: -39.966
Dist. restrs. and SS energy: 0.415 (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: 7
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -556.235282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.235282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.424635 (E_RNA)
where:
Base-Base interactions energy: -418.679
where: short stacking energy: -156.011
Base-Backbone interact. energy: 0.827
local terms energy: -140.572907
where:
bonds (distance) C4'-P energy: -25.919
bonds (distance) P-C4' energy: -26.477
flat angles C4'-P-C4' energy: -23.840
flat angles P-C4'-P energy: -20.852
tors. eta vs tors. theta energy: -43.485
Dist. restrs. and SS energy: 2.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -544.197530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.197530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.966634 (E_RNA)
where:
Base-Base interactions energy: -400.719
where: short stacking energy: -146.205
Base-Backbone interact. energy: 1.474
local terms energy: -145.721494
where:
bonds (distance) C4'-P energy: -24.935
bonds (distance) P-C4' energy: -26.276
flat angles C4'-P-C4' energy: -29.171
flat angles P-C4'-P energy: -23.394
tors. eta vs tors. theta energy: -41.945
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -526.725638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.725638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.987008 (E_RNA)
where:
Base-Base interactions energy: -402.242
where: short stacking energy: -144.455
Base-Backbone interact. energy: -0.171
local terms energy: -125.573881
where:
bonds (distance) C4'-P energy: -21.981
bonds (distance) P-C4' energy: -20.971
flat angles C4'-P-C4' energy: -27.687
flat angles P-C4'-P energy: -17.067
tors. eta vs tors. theta energy: -37.867
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -528.840982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.840982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.857086 (E_RNA)
where:
Base-Base interactions energy: -411.710
where: short stacking energy: -150.580
Base-Backbone interact. energy: 1.933
local terms energy: -120.079884
where:
bonds (distance) C4'-P energy: -18.528
bonds (distance) P-C4' energy: -13.145
flat angles C4'-P-C4' energy: -28.599
flat angles P-C4'-P energy: -18.584
tors. eta vs tors. theta energy: -41.223
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -642.117021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.117021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.251348 (E_RNA)
where:
Base-Base interactions energy: -468.758
where: short stacking energy: -184.023
Base-Backbone interact. energy: -0.041
local terms energy: -173.451764
where:
bonds (distance) C4'-P energy: -26.840
bonds (distance) P-C4' energy: -37.184
flat angles C4'-P-C4' energy: -34.183
flat angles P-C4'-P energy: -22.018
tors. eta vs tors. theta energy: -53.228
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -636.625739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.625739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.022176 (E_RNA)
where:
Base-Base interactions energy: -465.861
where: short stacking energy: -183.767
Base-Backbone interact. energy: -0.006
local terms energy: -171.155950
where:
bonds (distance) C4'-P energy: -28.968
bonds (distance) P-C4' energy: -32.659
flat angles C4'-P-C4' energy: -34.066
flat angles P-C4'-P energy: -24.813
tors. eta vs tors. theta energy: -50.649
Dist. restrs. and SS energy: 0.396 (S_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: 401
Temperature: 1.000000
Total energy: -629.891691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.891691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.964465 (E_RNA)
where:
Base-Base interactions energy: -461.564
where: short stacking energy: -178.405
Base-Backbone interact. energy: -0.001
local terms energy: -168.399444
where:
bonds (distance) C4'-P energy: -28.978
bonds (distance) P-C4' energy: -30.534
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -22.516
tors. eta vs tors. theta energy: -53.818
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -614.702700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.702700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.192402 (E_RNA)
where:
Base-Base interactions energy: -450.145
where: short stacking energy: -169.345
Base-Backbone interact. energy: -0.125
local terms energy: -164.922796
where:
bonds (distance) C4'-P energy: -28.431
bonds (distance) P-C4' energy: -31.217
flat angles C4'-P-C4' energy: -30.746
flat angles P-C4'-P energy: -22.103
tors. eta vs tors. theta energy: -52.426
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -562.406042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.406042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.346568 (E_RNA)
where:
Base-Base interactions energy: -426.397
where: short stacking energy: -151.554
Base-Backbone interact. energy: 1.031
local terms energy: -137.980366
where:
bonds (distance) C4'-P energy: -20.644
bonds (distance) P-C4' energy: -24.217
flat angles C4'-P-C4' energy: -32.888
flat angles P-C4'-P energy: -20.751
tors. eta vs tors. theta energy: -39.480
Dist. restrs. and SS energy: 0.941 (S_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: -569.510651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.510651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.122808 (E_RNA)
where:
Base-Base interactions energy: -430.014
where: short stacking energy: -154.644
Base-Backbone interact. energy: 3.555
local terms energy: -143.998824
where:
bonds (distance) C4'-P energy: -14.929
bonds (distance) P-C4' energy: -24.533
flat angles C4'-P-C4' energy: -35.123
flat angles P-C4'-P energy: -26.622
tors. eta vs tors. theta energy: -42.792
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -560.972949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.972949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.859394 (E_RNA)
where:
Base-Base interactions energy: -415.835
where: short stacking energy: -162.130
Base-Backbone interact. energy: -0.356
local terms energy: -145.667958
where:
bonds (distance) C4'-P energy: -22.560
bonds (distance) P-C4' energy: -26.732
flat angles C4'-P-C4' energy: -30.795
flat angles P-C4'-P energy: -23.135
tors. eta vs tors. theta energy: -42.446
Dist. restrs. and SS energy: 0.886 (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: 1
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -551.073222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.073222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.219797 (E_RNA)
where:
Base-Base interactions energy: -400.223
where: short stacking energy: -144.073
Base-Backbone interact. energy: -0.050
local terms energy: -151.947039
where:
bonds (distance) C4'-P energy: -30.178
bonds (distance) P-C4' energy: -31.478
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -21.153
tors. eta vs tors. theta energy: -39.609
Dist. restrs. and SS energy: 1.147 (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: 9
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -528.076809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.076809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.544163 (E_RNA)
where:
Base-Base interactions energy: -394.269
where: short stacking energy: -150.424
Base-Backbone interact. energy: 0.019
local terms energy: -135.294058
where:
bonds (distance) C4'-P energy: -20.124
bonds (distance) P-C4' energy: -18.675
flat angles C4'-P-C4' energy: -34.249
flat angles P-C4'-P energy: -21.672
tors. eta vs tors. theta energy: -40.574
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -544.123955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.123955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.789946 (E_RNA)
where:
Base-Base interactions energy: -396.167
where: short stacking energy: -149.223
Base-Backbone interact. energy: 1.134
local terms energy: -149.756137
where:
bonds (distance) C4'-P energy: -26.233
bonds (distance) P-C4' energy: -30.273
flat angles C4'-P-C4' energy: -29.447
flat angles P-C4'-P energy: -22.773
tors. eta vs tors. theta energy: -41.030
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -652.151298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.151298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.332079 (E_RNA)
where:
Base-Base interactions energy: -472.359
where: short stacking energy: -183.895
Base-Backbone interact. energy: -0.000
local terms energy: -179.973067
where:
bonds (distance) C4'-P energy: -31.267
bonds (distance) P-C4' energy: -31.890
flat angles C4'-P-C4' energy: -34.087
flat angles P-C4'-P energy: -29.149
tors. eta vs tors. theta energy: -53.580
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -631.513473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.513473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.817024 (E_RNA)
where:
Base-Base interactions energy: -452.908
where: short stacking energy: -177.357
Base-Backbone interact. energy: -0.001
local terms energy: -178.908443
where:
bonds (distance) C4'-P energy: -31.841
bonds (distance) P-C4' energy: -30.171
flat angles C4'-P-C4' energy: -37.545
flat angles P-C4'-P energy: -25.786
tors. eta vs tors. theta energy: -53.565
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -623.382973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.382973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.602455 (E_RNA)
where:
Base-Base interactions energy: -459.573
where: short stacking energy: -172.269
Base-Backbone interact. energy: -0.009
local terms energy: -164.020860
where:
bonds (distance) C4'-P energy: -29.801
bonds (distance) P-C4' energy: -31.199
flat angles C4'-P-C4' energy: -29.575
flat angles P-C4'-P energy: -21.743
tors. eta vs tors. theta energy: -51.702
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -623.791714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.791714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.089558 (E_RNA)
where:
Base-Base interactions energy: -465.064
where: short stacking energy: -179.130
Base-Backbone interact. energy: -0.041
local terms energy: -158.984726
where:
bonds (distance) C4'-P energy: -22.471
bonds (distance) P-C4' energy: -24.732
flat angles C4'-P-C4' energy: -34.156
flat angles P-C4'-P energy: -23.667
tors. eta vs tors. theta energy: -53.960
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -581.601624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.601624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.200159 (E_RNA)
where:
Base-Base interactions energy: -421.702
where: short stacking energy: -155.703
Base-Backbone interact. energy: 0.368
local terms energy: -161.489844
where:
bonds (distance) C4'-P energy: -29.214
bonds (distance) P-C4' energy: -27.973
flat angles C4'-P-C4' energy: -34.582
flat angles P-C4'-P energy: -25.196
tors. eta vs tors. theta energy: -44.525
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -546.543930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.543930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.002312 (E_RNA)
where:
Base-Base interactions energy: -401.714
where: short stacking energy: -151.164
Base-Backbone interact. energy: -0.604
local terms energy: -144.684155
where:
bonds (distance) C4'-P energy: -30.083
bonds (distance) P-C4' energy: -28.844
flat angles C4'-P-C4' energy: -30.885
flat angles P-C4'-P energy: -18.060
tors. eta vs tors. theta energy: -36.812
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -561.160234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.160234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.779040 (E_RNA)
where:
Base-Base interactions energy: -412.320
where: short stacking energy: -152.328
Base-Backbone interact. energy: 0.696
local terms energy: -153.154799
where:
bonds (distance) C4'-P energy: -24.273
bonds (distance) P-C4' energy: -22.600
flat angles C4'-P-C4' energy: -34.894
flat angles P-C4'-P energy: -28.141
tors. eta vs tors. theta energy: -43.246
Dist. restrs. and SS energy: 3.619 (S_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: -556.984431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.984431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.394327 (E_RNA)
where:
Base-Base interactions energy: -417.736
where: short stacking energy: -152.677
Base-Backbone interact. energy: 8.541
local terms energy: -148.199380
where:
bonds (distance) C4'-P energy: -26.518
bonds (distance) P-C4' energy: -23.511
flat angles C4'-P-C4' energy: -36.745
flat angles P-C4'-P energy: -17.929
tors. eta vs tors. theta energy: -43.496
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -540.573286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.573286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.147021 (E_RNA)
where:
Base-Base interactions energy: -406.464
where: short stacking energy: -154.092
Base-Backbone interact. energy: -0.100
local terms energy: -134.583175
where:
bonds (distance) C4'-P energy: -20.738
bonds (distance) P-C4' energy: -21.772
flat angles C4'-P-C4' energy: -28.243
flat angles P-C4'-P energy: -21.023
tors. eta vs tors. theta energy: -42.808
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -534.496954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.496954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.548975 (E_RNA)
where:
Base-Base interactions energy: -406.926
where: short stacking energy: -153.085
Base-Backbone interact. energy: 1.225
local terms energy: -129.848415
where:
bonds (distance) C4'-P energy: -29.076
bonds (distance) P-C4' energy: -18.966
flat angles C4'-P-C4' energy: -27.501
flat angles P-C4'-P energy: -14.158
tors. eta vs tors. theta energy: -40.148
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -651.513304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.513304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.609268 (E_RNA)
where:
Base-Base interactions energy: -469.210
where: short stacking energy: -182.068
Base-Backbone interact. energy: -0.354
local terms energy: -182.044558
where:
bonds (distance) C4'-P energy: -30.241
bonds (distance) P-C4' energy: -32.470
flat angles C4'-P-C4' energy: -36.822
flat angles P-C4'-P energy: -28.020
tors. eta vs tors. theta energy: -54.492
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -629.694864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.694864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.845957 (E_RNA)
where:
Base-Base interactions energy: -458.730
where: short stacking energy: -176.981
Base-Backbone interact. energy: -0.000
local terms energy: -171.115696
where:
bonds (distance) C4'-P energy: -25.358
bonds (distance) P-C4' energy: -33.773
flat angles C4'-P-C4' energy: -33.202
flat angles P-C4'-P energy: -27.002
tors. eta vs tors. theta energy: -51.781
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -631.085801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.085801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.374211 (E_RNA)
where:
Base-Base interactions energy: -457.843
where: short stacking energy: -176.626
Base-Backbone interact. energy: -0.003
local terms energy: -173.527629
where:
bonds (distance) C4'-P energy: -27.945
bonds (distance) P-C4' energy: -25.814
flat angles C4'-P-C4' energy: -37.902
flat angles P-C4'-P energy: -27.166
tors. eta vs tors. theta energy: -54.701
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -626.136882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.136882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.381491 (E_RNA)
where:
Base-Base interactions energy: -465.963
where: short stacking energy: -175.181
Base-Backbone interact. energy: -0.001
local terms energy: -160.417339
where:
bonds (distance) C4'-P energy: -23.335
bonds (distance) P-C4' energy: -27.919
flat angles C4'-P-C4' energy: -36.277
flat angles P-C4'-P energy: -19.237
tors. eta vs tors. theta energy: -53.649
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -591.086266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.086266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.727145 (E_RNA)
where:
Base-Base interactions energy: -446.602
where: short stacking energy: -168.516
Base-Backbone interact. energy: 6.076
local terms energy: -151.201143
where:
bonds (distance) C4'-P energy: -28.183
bonds (distance) P-C4' energy: -29.409
flat angles C4'-P-C4' energy: -29.505
flat angles P-C4'-P energy: -20.795
tors. eta vs tors. theta energy: -43.310
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -555.158922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.158922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.951679 (E_RNA)
where:
Base-Base interactions energy: -414.539
where: short stacking energy: -158.514
Base-Backbone interact. energy: 0.187
local terms energy: -142.598906
where:
bonds (distance) C4'-P energy: -18.369
bonds (distance) P-C4' energy: -21.260
flat angles C4'-P-C4' energy: -31.829
flat angles P-C4'-P energy: -26.266
tors. eta vs tors. theta energy: -44.874
Dist. restrs. and SS energy: 1.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -546.249939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.249939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.100553 (E_RNA)
where:
Base-Base interactions energy: -407.465
where: short stacking energy: -152.269
Base-Backbone interact. energy: -0.382
local terms energy: -139.253889
where:
bonds (distance) C4'-P energy: -21.947
bonds (distance) P-C4' energy: -25.698
flat angles C4'-P-C4' energy: -26.477
flat angles P-C4'-P energy: -22.847
tors. eta vs tors. theta energy: -42.284
Dist. restrs. and SS energy: 0.851 (S_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: 403
Temperature: 1.250000
Total energy: -549.977807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.977807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.134476 (E_RNA)
where:
Base-Base interactions energy: -410.608
where: short stacking energy: -160.921
Base-Backbone interact. energy: -0.405
local terms energy: -139.121165
where:
bonds (distance) C4'-P energy: -24.411
bonds (distance) P-C4' energy: -30.978
flat angles C4'-P-C4' energy: -25.240
flat angles P-C4'-P energy: -18.163
tors. eta vs tors. theta energy: -40.328
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -530.961866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.961866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.484359 (E_RNA)
where:
Base-Base interactions energy: -399.850
where: short stacking energy: -149.614
Base-Backbone interact. energy: 0.067
local terms energy: -133.822908
where:
bonds (distance) C4'-P energy: -24.344
bonds (distance) P-C4' energy: -25.492
flat angles C4'-P-C4' energy: -26.289
flat angles P-C4'-P energy: -18.280
tors. eta vs tors. theta energy: -39.418
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -523.189059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.189059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.790867 (E_RNA)
where:
Base-Base interactions energy: -393.857
where: short stacking energy: -153.132
Base-Backbone interact. energy: -0.632
local terms energy: -129.302042
where:
bonds (distance) C4'-P energy: -22.905
bonds (distance) P-C4' energy: -22.268
flat angles C4'-P-C4' energy: -25.042
flat angles P-C4'-P energy: -22.170
tors. eta vs tors. theta energy: -36.917
Dist. restrs. and SS energy: 0.602 (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: 4
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -635.937963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.937963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.998855 (E_RNA)
where:
Base-Base interactions energy: -461.444
where: short stacking energy: -176.628
Base-Backbone interact. energy: -0.001
local terms energy: -174.553214
where:
bonds (distance) C4'-P energy: -25.585
bonds (distance) P-C4' energy: -33.458
flat angles C4'-P-C4' energy: -35.186
flat angles P-C4'-P energy: -26.586
tors. eta vs tors. theta energy: -53.738
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -640.852094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.852094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.418069 (E_RNA)
where:
Base-Base interactions energy: -464.844
where: short stacking energy: -175.773
Base-Backbone interact. energy: -0.001
local terms energy: -176.572276
where:
bonds (distance) C4'-P energy: -26.567
bonds (distance) P-C4' energy: -35.197
flat angles C4'-P-C4' energy: -34.826
flat angles P-C4'-P energy: -26.446
tors. eta vs tors. theta energy: -53.537
Dist. restrs. and SS energy: 0.566 (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: 8
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -626.436665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.436665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.596913 (E_RNA)
where:
Base-Base interactions energy: -451.020
where: short stacking energy: -173.801
Base-Backbone interact. energy: -0.001
local terms energy: -175.576007
where:
bonds (distance) C4'-P energy: -25.293
bonds (distance) P-C4' energy: -32.061
flat angles C4'-P-C4' energy: -37.497
flat angles P-C4'-P energy: -27.239
tors. eta vs tors. theta energy: -53.487
Dist. restrs. and SS energy: 0.160 (S_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: 404
Temperature: 1.050000
Total energy: -633.358983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.358983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.631794 (E_RNA)
where:
Base-Base interactions energy: -463.099
where: short stacking energy: -174.816
Base-Backbone interact. energy: -0.290
local terms energy: -170.242934
where:
bonds (distance) C4'-P energy: -32.112
bonds (distance) P-C4' energy: -30.813
flat angles C4'-P-C4' energy: -31.881
flat angles P-C4'-P energy: -24.034
tors. eta vs tors. theta energy: -51.403
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -582.052671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.052671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.943962 (E_RNA)
where:
Base-Base interactions energy: -433.083
where: short stacking energy: -164.341
Base-Backbone interact. energy: -0.495
local terms energy: -149.365969
where:
bonds (distance) C4'-P energy: -21.590
bonds (distance) P-C4' energy: -29.968
flat angles C4'-P-C4' energy: -31.166
flat angles P-C4'-P energy: -23.822
tors. eta vs tors. theta energy: -42.820
Dist. restrs. and SS energy: 0.891 (S_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: 404
Temperature: 1.150000
Total energy: -583.237845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.237845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.959009 (E_RNA)
where:
Base-Base interactions energy: -431.469
where: short stacking energy: -163.793
Base-Backbone interact. energy: 1.525
local terms energy: -156.178108
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -34.053
flat angles C4'-P-C4' energy: -29.643
flat angles P-C4'-P energy: -24.351
tors. eta vs tors. theta energy: -44.294
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.164 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -540.793905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.793905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.076039 (E_RNA)
where:
Base-Base interactions energy: -413.880
where: short stacking energy: -157.402
Base-Backbone interact. energy: 0.338
local terms energy: -129.534152
where:
bonds (distance) C4'-P energy: -16.209
bonds (distance) P-C4' energy: -23.895
flat angles C4'-P-C4' energy: -30.481
flat angles P-C4'-P energy: -18.406
tors. eta vs tors. theta energy: -40.544
Dist. restrs. and SS energy: 2.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -543.156473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.156473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.289684 (E_RNA)
where:
Base-Base interactions energy: -419.114
where: short stacking energy: -155.278
Base-Backbone interact. energy: 1.438
local terms energy: -126.613606
where:
bonds (distance) C4'-P energy: -18.708
bonds (distance) P-C4' energy: -20.307
flat angles C4'-P-C4' energy: -27.416
flat angles P-C4'-P energy: -22.048
tors. eta vs tors. theta energy: -38.135
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -536.739520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.739520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.656758 (E_RNA)
where:
Base-Base interactions energy: -402.725
where: short stacking energy: -144.990
Base-Backbone interact. energy: 1.487
local terms energy: -136.418533
where:
bonds (distance) C4'-P energy: -24.940
bonds (distance) P-C4' energy: -30.183
flat angles C4'-P-C4' energy: -28.685
flat angles P-C4'-P energy: -13.273
tors. eta vs tors. theta energy: -39.337
Dist. restrs. and SS energy: 0.917 (S_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: 404
Temperature: 1.350000
Total energy: -530.260541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.260541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.728467 (E_RNA)
where:
Base-Base interactions energy: -396.231
where: short stacking energy: -142.598
Base-Backbone interact. energy: -0.233
local terms energy: -135.295545
where:
bonds (distance) C4'-P energy: -18.111
bonds (distance) P-C4' energy: -28.329
flat angles C4'-P-C4' energy: -25.511
flat angles P-C4'-P energy: -20.712
tors. eta vs tors. theta energy: -42.633
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -634.566963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.566963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.771789 (E_RNA)
where:
Base-Base interactions energy: -470.214
where: short stacking energy: -177.611
Base-Backbone interact. energy: -0.042
local terms energy: -164.515671
where:
bonds (distance) C4'-P energy: -27.667
bonds (distance) P-C4' energy: -29.155
flat angles C4'-P-C4' energy: -32.025
flat angles P-C4'-P energy: -22.992
tors. eta vs tors. theta energy: -52.677
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -634.739538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.739538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.103101 (E_RNA)
where:
Base-Base interactions energy: -462.193
where: short stacking energy: -176.185
Base-Backbone interact. energy: 0.580
local terms energy: -173.490106
where:
bonds (distance) C4'-P energy: -28.247
bonds (distance) P-C4' energy: -32.632
flat angles C4'-P-C4' energy: -34.111
flat angles P-C4'-P energy: -26.651
tors. eta vs tors. theta energy: -51.850
Dist. restrs. and SS energy: 0.364 (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: 8
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -629.374038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.374038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.617546 (E_RNA)
where:
Base-Base interactions energy: -461.868
where: short stacking energy: -175.519
Base-Backbone interact. energy: -0.000
local terms energy: -167.749496
where:
bonds (distance) C4'-P energy: -29.155
bonds (distance) P-C4' energy: -24.357
flat angles C4'-P-C4' energy: -35.111
flat angles P-C4'-P energy: -26.939
tors. eta vs tors. theta energy: -52.187
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -627.949366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.949366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.072214 (E_RNA)
where:
Base-Base interactions energy: -458.743
where: short stacking energy: -177.821
Base-Backbone interact. energy: -0.005
local terms energy: -169.365118
where:
bonds (distance) C4'-P energy: -26.233
bonds (distance) P-C4' energy: -28.901
flat angles C4'-P-C4' energy: -35.127
flat angles P-C4'-P energy: -26.212
tors. eta vs tors. theta energy: -52.892
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -586.245458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.245458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.599560 (E_RNA)
where:
Base-Base interactions energy: -431.744
where: short stacking energy: -160.815
Base-Backbone interact. energy: 5.670
local terms energy: -160.525052
where:
bonds (distance) C4'-P energy: -25.861
bonds (distance) P-C4' energy: -29.384
flat angles C4'-P-C4' energy: -33.719
flat angles P-C4'-P energy: -27.670
tors. eta vs tors. theta energy: -43.892
Dist. restrs. and SS energy: 0.354 (S_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: 405
Temperature: 1.150000
Total energy: -569.251734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.251734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.112813 (E_RNA)
where:
Base-Base interactions energy: -418.022
where: short stacking energy: -154.597
Base-Backbone interact. energy: 1.273
local terms energy: -153.363142
where:
bonds (distance) C4'-P energy: -28.349
bonds (distance) P-C4' energy: -26.547
flat angles C4'-P-C4' energy: -29.370
flat angles P-C4'-P energy: -27.545
tors. eta vs tors. theta energy: -41.552
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -564.133423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.133423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.710607 (E_RNA)
where:
Base-Base interactions energy: -423.317
where: short stacking energy: -159.646
Base-Backbone interact. energy: 3.427
local terms energy: -145.116130
where:
bonds (distance) C4'-P energy: -16.209
bonds (distance) P-C4' energy: -30.029
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -22.515
tors. eta vs tors. theta energy: -44.224
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -548.164327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.164327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.050536 (E_RNA)
where:
Base-Base interactions energy: -414.481
where: short stacking energy: -155.153
Base-Backbone interact. energy: -0.431
local terms energy: -134.138373
where:
bonds (distance) C4'-P energy: -24.527
bonds (distance) P-C4' energy: -21.897
flat angles C4'-P-C4' energy: -26.005
flat angles P-C4'-P energy: -21.348
tors. eta vs tors. theta energy: -40.361
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -545.717860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.717860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.276727 (E_RNA)
where:
Base-Base interactions energy: -412.286
where: short stacking energy: -154.152
Base-Backbone interact. energy: 1.923
local terms energy: -135.913863
where:
bonds (distance) C4'-P energy: -18.212
bonds (distance) P-C4' energy: -29.537
flat angles C4'-P-C4' energy: -27.407
flat angles P-C4'-P energy: -19.473
tors. eta vs tors. theta energy: -41.285
Dist. restrs. and SS energy: 0.559 (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: 3
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -548.809638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.809638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.534246 (E_RNA)
where:
Base-Base interactions energy: -410.921
where: short stacking energy: -152.623
Base-Backbone interact. energy: 2.641
local terms energy: -141.253703
where:
bonds (distance) C4'-P energy: -24.390
bonds (distance) P-C4' energy: -21.326
flat angles C4'-P-C4' energy: -29.211
flat angles P-C4'-P energy: -22.958
tors. eta vs tors. theta energy: -43.368
Dist. restrs. and SS energy: 0.725 (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: 5
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -640.159307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.159307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.270947 (E_RNA)
where:
Base-Base interactions energy: -469.997
where: short stacking energy: -179.247
Base-Backbone interact. energy: -0.000
local terms energy: -170.273814
where:
bonds (distance) C4'-P energy: -26.548
bonds (distance) P-C4' energy: -32.147
flat angles C4'-P-C4' energy: -34.681
flat angles P-C4'-P energy: -24.214
tors. eta vs tors. theta energy: -52.685
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -632.981674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.981674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.210945 (E_RNA)
where:
Base-Base interactions energy: -461.086
where: short stacking energy: -176.824
Base-Backbone interact. energy: -0.005
local terms energy: -172.119960
where:
bonds (distance) C4'-P energy: -26.835
bonds (distance) P-C4' energy: -29.075
flat angles C4'-P-C4' energy: -35.521
flat angles P-C4'-P energy: -28.767
tors. eta vs tors. theta energy: -51.921
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -639.097540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.097540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.473003 (E_RNA)
where:
Base-Base interactions energy: -464.754
where: short stacking energy: -177.413
Base-Backbone interact. energy: -0.000
local terms energy: -175.093829
where:
bonds (distance) C4'-P energy: -27.033
bonds (distance) P-C4' energy: -32.503
flat angles C4'-P-C4' energy: -34.586
flat angles P-C4'-P energy: -28.322
tors. eta vs tors. theta energy: -52.649
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -618.538969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.538969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.961298 (E_RNA)
where:
Base-Base interactions energy: -457.555
where: short stacking energy: -171.548
Base-Backbone interact. energy: -0.001
local terms energy: -161.405523
where:
bonds (distance) C4'-P energy: -28.439
bonds (distance) P-C4' energy: -26.292
flat angles C4'-P-C4' energy: -28.281
flat angles P-C4'-P energy: -25.019
tors. eta vs tors. theta energy: -53.374
Dist. restrs. and SS energy: 0.422 (S_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: -562.502632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.502632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.729955 (E_RNA)
where:
Base-Base interactions energy: -427.513
where: short stacking energy: -156.929
Base-Backbone interact. energy: -0.292
local terms energy: -138.924769
where:
bonds (distance) C4'-P energy: -27.394
bonds (distance) P-C4' energy: -22.875
flat angles C4'-P-C4' energy: -29.596
flat angles P-C4'-P energy: -18.691
tors. eta vs tors. theta energy: -40.369
Dist. restrs. and SS energy: 4.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -569.388775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.388775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.950946 (E_RNA)
where:
Base-Base interactions energy: -420.094
where: short stacking energy: -159.667
Base-Backbone interact. energy: -0.307
local terms energy: -149.549523
where:
bonds (distance) C4'-P energy: -25.707
bonds (distance) P-C4' energy: -18.482
flat angles C4'-P-C4' energy: -32.509
flat angles P-C4'-P energy: -29.327
tors. eta vs tors. theta energy: -43.525
Dist. restrs. and SS energy: 0.562 (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: 9
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -545.083093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.083093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.961165 (E_RNA)
where:
Base-Base interactions energy: -408.536
where: short stacking energy: -148.069
Base-Backbone interact. energy: -0.075
local terms energy: -137.349841
where:
bonds (distance) C4'-P energy: -26.871
bonds (distance) P-C4' energy: -25.427
flat angles C4'-P-C4' energy: -27.791
flat angles P-C4'-P energy: -19.237
tors. eta vs tors. theta energy: -38.024
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -556.827878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.827878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.354563 (E_RNA)
where:
Base-Base interactions energy: -419.982
where: short stacking energy: -159.312
Base-Backbone interact. energy: 1.671
local terms energy: -139.043633
where:
bonds (distance) C4'-P energy: -14.005
bonds (distance) P-C4' energy: -21.168
flat angles C4'-P-C4' energy: -35.123
flat angles P-C4'-P energy: -23.722
tors. eta vs tors. theta energy: -45.026
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -546.094220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.094220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.134527 (E_RNA)
where:
Base-Base interactions energy: -426.040
where: short stacking energy: -158.371
Base-Backbone interact. energy: 5.304
local terms energy: -126.398811
where:
bonds (distance) C4'-P energy: -12.216
bonds (distance) P-C4' energy: -19.570
flat angles C4'-P-C4' energy: -31.542
flat angles P-C4'-P energy: -20.793
tors. eta vs tors. theta energy: -42.278
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -540.063247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.063247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.808372 (E_RNA)
where:
Base-Base interactions energy: -400.791
where: short stacking energy: -149.864
Base-Backbone interact. energy: 0.216
local terms energy: -140.232721
where:
bonds (distance) C4'-P energy: -23.099
bonds (distance) P-C4' energy: -22.238
flat angles C4'-P-C4' energy: -30.900
flat angles P-C4'-P energy: -22.399
tors. eta vs tors. theta energy: -41.596
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -644.256988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.256988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.337139 (E_RNA)
where:
Base-Base interactions energy: -473.450
where: short stacking energy: -184.317
Base-Backbone interact. energy: -0.002
local terms energy: -170.885251
where:
bonds (distance) C4'-P energy: -29.034
bonds (distance) P-C4' energy: -30.087
flat angles C4'-P-C4' energy: -30.686
flat angles P-C4'-P energy: -27.314
tors. eta vs tors. theta energy: -53.763
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -630.804409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.804409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.987987 (E_RNA)
where:
Base-Base interactions energy: -465.430
where: short stacking energy: -178.848
Base-Backbone interact. energy: -0.240
local terms energy: -166.077852
where:
bonds (distance) C4'-P energy: -24.173
bonds (distance) P-C4' energy: -28.879
flat angles C4'-P-C4' energy: -34.696
flat angles P-C4'-P energy: -26.309
tors. eta vs tors. theta energy: -52.020
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -629.467767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.467767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.689713 (E_RNA)
where:
Base-Base interactions energy: -458.869
where: short stacking energy: -176.189
Base-Backbone interact. energy: -0.041
local terms energy: -170.779533
where:
bonds (distance) C4'-P energy: -27.269
bonds (distance) P-C4' energy: -30.235
flat angles C4'-P-C4' energy: -33.972
flat angles P-C4'-P energy: -27.054
tors. eta vs tors. theta energy: -52.249
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -620.697475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.697475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.185236 (E_RNA)
where:
Base-Base interactions energy: -455.791
where: short stacking energy: -175.230
Base-Backbone interact. energy: -0.001
local terms energy: -165.393206
where:
bonds (distance) C4'-P energy: -23.019
bonds (distance) P-C4' energy: -29.804
flat angles C4'-P-C4' energy: -32.184
flat angles P-C4'-P energy: -27.225
tors. eta vs tors. theta energy: -53.160
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -559.679876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.679876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.323510 (E_RNA)
where:
Base-Base interactions energy: -412.508
where: short stacking energy: -158.925
Base-Backbone interact. energy: 0.615
local terms energy: -148.430596
where:
bonds (distance) C4'-P energy: -26.893
bonds (distance) P-C4' energy: -30.437
flat angles C4'-P-C4' energy: -29.128
flat angles P-C4'-P energy: -22.100
tors. eta vs tors. theta energy: -39.872
Dist. restrs. and SS energy: 0.644 (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: 9
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -555.693456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.693456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.140861 (E_RNA)
where:
Base-Base interactions energy: -402.669
where: short stacking energy: -149.551
Base-Backbone interact. energy: 0.749
local terms energy: -157.220589
where:
bonds (distance) C4'-P energy: -29.822
bonds (distance) P-C4' energy: -28.552
flat angles C4'-P-C4' energy: -34.796
flat angles P-C4'-P energy: -21.429
tors. eta vs tors. theta energy: -42.623
Dist. restrs. and SS energy: 3.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -560.284269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.284269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.519201 (E_RNA)
where:
Base-Base interactions energy: -433.372
where: short stacking energy: -160.741
Base-Backbone interact. energy: 3.087
local terms energy: -130.234247
where:
bonds (distance) C4'-P energy: -15.703
bonds (distance) P-C4' energy: -25.681
flat angles C4'-P-C4' energy: -27.585
flat angles P-C4'-P energy: -19.245
tors. eta vs tors. theta energy: -42.019
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -549.856312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.856312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.163097 (E_RNA)
where:
Base-Base interactions energy: -419.380
where: short stacking energy: -151.728
Base-Backbone interact. energy: -0.797
local terms energy: -129.985660
where:
bonds (distance) C4'-P energy: -15.221
bonds (distance) P-C4' energy: -21.974
flat angles C4'-P-C4' energy: -26.754
flat angles P-C4'-P energy: -23.267
tors. eta vs tors. theta energy: -42.769
Dist. restrs. and SS energy: 0.307 (S_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: 407
Temperature: 1.300000
Total energy: -539.718684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.718684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.593289 (E_RNA)
where:
Base-Base interactions energy: -402.086
where: short stacking energy: -150.348
Base-Backbone interact. energy: -1.118
local terms energy: -141.245557
where:
bonds (distance) C4'-P energy: -30.595
bonds (distance) P-C4' energy: -23.337
flat angles C4'-P-C4' energy: -24.167
flat angles P-C4'-P energy: -24.171
tors. eta vs tors. theta energy: -38.974
Dist. restrs. and SS energy: 3.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -537.337070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.337070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.711340 (E_RNA)
where:
Base-Base interactions energy: -409.361
where: short stacking energy: -150.865
Base-Backbone interact. energy: -0.656
local terms energy: -127.694570
where:
bonds (distance) C4'-P energy: -13.597
bonds (distance) P-C4' energy: -18.778
flat angles C4'-P-C4' energy: -30.735
flat angles P-C4'-P energy: -22.132
tors. eta vs tors. theta energy: -42.451
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -636.774820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.774820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.072433 (E_RNA)
where:
Base-Base interactions energy: -458.319
where: short stacking energy: -175.119
Base-Backbone interact. energy: -0.097
local terms energy: -179.861927
where:
bonds (distance) C4'-P energy: -30.726
bonds (distance) P-C4' energy: -34.362
flat angles C4'-P-C4' energy: -38.470
flat angles P-C4'-P energy: -24.074
tors. eta vs tors. theta energy: -52.230
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -637.745505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.745505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.140658 (E_RNA)
where:
Base-Base interactions energy: -465.446
where: short stacking energy: -175.144
Base-Backbone interact. energy: -0.001
local terms energy: -172.693457
where:
bonds (distance) C4'-P energy: -31.039
bonds (distance) P-C4' energy: -30.139
flat angles C4'-P-C4' energy: -34.397
flat angles P-C4'-P energy: -23.209
tors. eta vs tors. theta energy: -53.910
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -625.620915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.620915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.887350 (E_RNA)
where:
Base-Base interactions energy: -457.889
where: short stacking energy: -175.859
Base-Backbone interact. energy: -0.045
local terms energy: -167.953959
where:
bonds (distance) C4'-P energy: -24.571
bonds (distance) P-C4' energy: -28.860
flat angles C4'-P-C4' energy: -37.332
flat angles P-C4'-P energy: -24.436
tors. eta vs tors. theta energy: -52.756
Dist. restrs. and SS energy: 0.266 (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: 8
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -627.036588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.036588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.329534 (E_RNA)
where:
Base-Base interactions energy: -459.847
where: short stacking energy: -177.272
Base-Backbone interact. energy: -0.008
local terms energy: -167.474478
where:
bonds (distance) C4'-P energy: -24.054
bonds (distance) P-C4' energy: -26.710
flat angles C4'-P-C4' energy: -36.071
flat angles P-C4'-P energy: -26.127
tors. eta vs tors. theta energy: -54.514
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -563.630931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.630931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.293683 (E_RNA)
where:
Base-Base interactions energy: -421.891
where: short stacking energy: -152.974
Base-Backbone interact. energy: -0.054
local terms energy: -142.348736
where:
bonds (distance) C4'-P energy: -25.213
bonds (distance) P-C4' energy: -25.184
flat angles C4'-P-C4' energy: -26.155
flat angles P-C4'-P energy: -24.709
tors. eta vs tors. theta energy: -41.088
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -568.815578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.815578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.969323 (E_RNA)
where:
Base-Base interactions energy: -428.023
where: short stacking energy: -161.592
Base-Backbone interact. energy: 1.147
local terms energy: -143.093337
where:
bonds (distance) C4'-P energy: -26.385
bonds (distance) P-C4' energy: -21.670
flat angles C4'-P-C4' energy: -28.098
flat angles P-C4'-P energy: -24.872
tors. eta vs tors. theta energy: -42.068
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -553.382964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.382964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.112963 (E_RNA)
where:
Base-Base interactions energy: -418.120
where: short stacking energy: -150.737
Base-Backbone interact. energy: 0.216
local terms energy: -136.209151
where:
bonds (distance) C4'-P energy: -26.481
bonds (distance) P-C4' energy: -24.049
flat angles C4'-P-C4' energy: -23.939
flat angles P-C4'-P energy: -19.739
tors. eta vs tors. theta energy: -42.001
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -542.328603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.328603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.867816 (E_RNA)
where:
Base-Base interactions energy: -396.312
where: short stacking energy: -142.281
Base-Backbone interact. energy: 2.096
local terms energy: -148.651099
where:
bonds (distance) C4'-P energy: -26.899
bonds (distance) P-C4' energy: -32.337
flat angles C4'-P-C4' energy: -31.919
flat angles P-C4'-P energy: -16.732
tors. eta vs tors. theta energy: -40.763
Dist. restrs. and SS energy: 0.539 (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: 408
Temperature: 1.300000
Total energy: -541.901361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.901361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.763771 (E_RNA)
where:
Base-Base interactions energy: -401.789
where: short stacking energy: -153.441
Base-Backbone interact. energy: 1.235
local terms energy: -142.210321
where:
bonds (distance) C4'-P energy: -19.125
bonds (distance) P-C4' energy: -24.522
flat angles C4'-P-C4' energy: -32.210
flat angles P-C4'-P energy: -24.563
tors. eta vs tors. theta energy: -41.790
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -527.853698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.853698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.069951 (E_RNA)
where:
Base-Base interactions energy: -403.460
where: short stacking energy: -151.483
Base-Backbone interact. energy: 1.781
local terms energy: -129.877497
where:
bonds (distance) C4'-P energy: -16.881
bonds (distance) P-C4' energy: -22.167
flat angles C4'-P-C4' energy: -29.782
flat angles P-C4'-P energy: -22.069
tors. eta vs tors. theta energy: -38.978
Dist. restrs. and SS energy: 3.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -635.631801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.631801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.816157 (E_RNA)
where:
Base-Base interactions energy: -465.901
where: short stacking energy: -178.605
Base-Backbone interact. energy: -0.023
local terms energy: -172.753318
where:
bonds (distance) C4'-P energy: -23.528
bonds (distance) P-C4' energy: -31.959
flat angles C4'-P-C4' energy: -38.380
flat angles P-C4'-P energy: -24.677
tors. eta vs tors. theta energy: -54.209
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.861 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -628.101846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.101846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.297096 (E_RNA)
where:
Base-Base interactions energy: -463.477
where: short stacking energy: -175.317
Base-Backbone interact. energy: -0.045
local terms energy: -164.775505
where:
bonds (distance) C4'-P energy: -21.248
bonds (distance) P-C4' energy: -35.064
flat angles C4'-P-C4' energy: -34.667
flat angles P-C4'-P energy: -22.127
tors. eta vs tors. theta energy: -51.670
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -634.270464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.270464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.343626 (E_RNA)
where:
Base-Base interactions energy: -464.421
where: short stacking energy: -181.692
Base-Backbone interact. energy: -0.144
local terms energy: -169.779310
where:
bonds (distance) C4'-P energy: -25.998
bonds (distance) P-C4' energy: -29.739
flat angles C4'-P-C4' energy: -36.183
flat angles P-C4'-P energy: -26.392
tors. eta vs tors. theta energy: -51.468
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -617.718261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.718261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.839239 (E_RNA)
where:
Base-Base interactions energy: -455.482
where: short stacking energy: -170.810
Base-Backbone interact. energy: -0.001
local terms energy: -162.355648
where:
bonds (distance) C4'-P energy: -24.891
bonds (distance) P-C4' energy: -30.085
flat angles C4'-P-C4' energy: -31.424
flat angles P-C4'-P energy: -25.089
tors. eta vs tors. theta energy: -50.866
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -573.048567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.048567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.497255 (E_RNA)
where:
Base-Base interactions energy: -420.087
where: short stacking energy: -153.450
Base-Backbone interact. energy: -0.540
local terms energy: -153.632715
where:
bonds (distance) C4'-P energy: -24.406
bonds (distance) P-C4' energy: -30.810
flat angles C4'-P-C4' energy: -31.120
flat angles P-C4'-P energy: -26.038
tors. eta vs tors. theta energy: -41.259
Dist. restrs. and SS energy: 0.449 (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: 6
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -568.058057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.058057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.329507 (E_RNA)
where:
Base-Base interactions energy: -420.014
where: short stacking energy: -155.631
Base-Backbone interact. energy: -1.068
local terms energy: -149.247783
where:
bonds (distance) C4'-P energy: -26.323
bonds (distance) P-C4' energy: -29.788
flat angles C4'-P-C4' energy: -26.898
flat angles P-C4'-P energy: -24.435
tors. eta vs tors. theta energy: -41.804
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -551.812543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.812543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.702796 (E_RNA)
where:
Base-Base interactions energy: -422.045
where: short stacking energy: -165.295
Base-Backbone interact. energy: 2.331
local terms energy: -132.988377
where:
bonds (distance) C4'-P energy: -12.231
bonds (distance) P-C4' energy: -26.701
flat angles C4'-P-C4' energy: -29.548
flat angles P-C4'-P energy: -19.220
tors. eta vs tors. theta energy: -45.289
Dist. restrs. and SS energy: 0.890 (S_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: 409
Temperature: 1.250000
Total energy: -535.911454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.911454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.076391 (E_RNA)
where:
Base-Base interactions energy: -410.754
where: short stacking energy: -152.382
Base-Backbone interact. energy: 1.417
local terms energy: -127.739213
where:
bonds (distance) C4'-P energy: -18.843
bonds (distance) P-C4' energy: -22.853
flat angles C4'-P-C4' energy: -23.451
flat angles P-C4'-P energy: -21.888
tors. eta vs tors. theta energy: -40.704
Dist. restrs. and SS energy: 1.165 (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: 1
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -543.194462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.194462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.958962 (E_RNA)
where:
Base-Base interactions energy: -403.757
where: short stacking energy: -152.532
Base-Backbone interact. energy: 2.878
local terms energy: -143.079936
where:
bonds (distance) C4'-P energy: -20.380
bonds (distance) P-C4' energy: -27.431
flat angles C4'-P-C4' energy: -28.366
flat angles P-C4'-P energy: -23.843
tors. eta vs tors. theta energy: -43.061
Dist. restrs. and SS energy: 0.765 (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: 7
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -523.608933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.608933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.530579 (E_RNA)
where:
Base-Base interactions energy: -397.529
where: short stacking energy: -149.026
Base-Backbone interact. energy: -0.105
local terms energy: -133.234487
where:
bonds (distance) C4'-P energy: -21.239
bonds (distance) P-C4' energy: -26.097
flat angles C4'-P-C4' energy: -26.611
flat angles P-C4'-P energy: -20.200
tors. eta vs tors. theta energy: -39.087
Dist. restrs. and SS energy: 1.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.337 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -642.827314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.827314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.181596 (E_RNA)
where:
Base-Base interactions energy: -468.507
where: short stacking energy: -178.508
Base-Backbone interact. energy: -0.003
local terms energy: -176.956446
where:
bonds (distance) C4'-P energy: -31.193
bonds (distance) P-C4' energy: -29.398
flat angles C4'-P-C4' energy: -34.471
flat angles P-C4'-P energy: -27.701
tors. eta vs tors. theta energy: -54.193
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -633.457090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.457090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.702494 (E_RNA)
where:
Base-Base interactions energy: -471.445
where: short stacking energy: -183.252
Base-Backbone interact. energy: -0.002
local terms energy: -162.336283
where:
bonds (distance) C4'-P energy: -32.909
bonds (distance) P-C4' energy: -17.919
flat angles C4'-P-C4' energy: -34.257
flat angles P-C4'-P energy: -22.686
tors. eta vs tors. theta energy: -54.565
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -627.562850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.562850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.847034 (E_RNA)
where:
Base-Base interactions energy: -463.315
where: short stacking energy: -175.692
Base-Backbone interact. energy: -0.001
local terms energy: -164.531384
where:
bonds (distance) C4'-P energy: -22.562
bonds (distance) P-C4' energy: -29.624
flat angles C4'-P-C4' energy: -34.105
flat angles P-C4'-P energy: -26.919
tors. eta vs tors. theta energy: -51.320
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -607.718626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.718626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.277708 (E_RNA)
where:
Base-Base interactions energy: -445.783
where: short stacking energy: -169.471
Base-Backbone interact. energy: -0.010
local terms energy: -162.484739
where:
bonds (distance) C4'-P energy: -25.184
bonds (distance) P-C4' energy: -34.907
flat angles C4'-P-C4' energy: -29.694
flat angles P-C4'-P energy: -21.965
tors. eta vs tors. theta energy: -50.735
Dist. restrs. and SS energy: 0.559 (S_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: 410
Temperature: 1.100000
Total energy: -570.557044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.557044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.742506 (E_RNA)
where:
Base-Base interactions energy: -426.990
where: short stacking energy: -159.585
Base-Backbone interact. energy: -0.574
local terms energy: -145.076624
where:
bonds (distance) C4'-P energy: -21.736
bonds (distance) P-C4' energy: -27.538
flat angles C4'-P-C4' energy: -29.679
flat angles P-C4'-P energy: -21.275
tors. eta vs tors. theta energy: -44.849
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -553.040408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.040408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.192199 (E_RNA)
where:
Base-Base interactions energy: -407.290
where: short stacking energy: -152.099
Base-Backbone interact. energy: 1.004
local terms energy: -147.905637
where:
bonds (distance) C4'-P energy: -27.006
bonds (distance) P-C4' energy: -26.841
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -19.876
tors. eta vs tors. theta energy: -43.355
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -567.715304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.715304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.508415 (E_RNA)
where:
Base-Base interactions energy: -425.723
where: short stacking energy: -161.810
Base-Backbone interact. energy: -0.774
local terms energy: -142.012078
where:
bonds (distance) C4'-P energy: -22.322
bonds (distance) P-C4' energy: -24.290
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -20.951
tors. eta vs tors. theta energy: -41.775
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -548.313836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.313836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.497171 (E_RNA)
where:
Base-Base interactions energy: -411.351
where: short stacking energy: -147.213
Base-Backbone interact. energy: 0.817
local terms energy: -140.962883
where:
bonds (distance) C4'-P energy: -27.292
bonds (distance) P-C4' energy: -27.776
flat angles C4'-P-C4' energy: -23.845
flat angles P-C4'-P energy: -20.467
tors. eta vs tors. theta energy: -41.583
Dist. restrs. and SS energy: 3.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -536.715622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.715622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.585299 (E_RNA)
where:
Base-Base interactions energy: -409.231
where: short stacking energy: -148.236
Base-Backbone interact. energy: 3.329
local terms energy: -132.683815
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -13.822
flat angles C4'-P-C4' energy: -30.279
flat angles P-C4'-P energy: -20.939
tors. eta vs tors. theta energy: -44.026
Dist. restrs. and SS energy: 1.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -531.526616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.526616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.159926 (E_RNA)
where:
Base-Base interactions energy: -407.971
where: short stacking energy: -152.305
Base-Backbone interact. energy: -0.584
local terms energy: -124.287725
where:
bonds (distance) C4'-P energy: -13.561
bonds (distance) P-C4' energy: -23.001
flat angles C4'-P-C4' energy: -24.208
flat angles P-C4'-P energy: -22.101
tors. eta vs tors. theta energy: -41.417
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -643.543466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.543466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.887957 (E_RNA)
where:
Base-Base interactions energy: -471.119
where: short stacking energy: -180.394
Base-Backbone interact. energy: -0.122
local terms energy: -173.158050
where:
bonds (distance) C4'-P energy: -28.948
bonds (distance) P-C4' energy: -35.028
flat angles C4'-P-C4' energy: -31.839
flat angles P-C4'-P energy: -23.242
tors. eta vs tors. theta energy: -54.102
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -639.034042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.034042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.743301 (E_RNA)
where:
Base-Base interactions energy: -462.439
where: short stacking energy: -177.019
Base-Backbone interact. energy: -0.009
local terms energy: -177.294855
where:
bonds (distance) C4'-P energy: -29.051
bonds (distance) P-C4' energy: -34.155
flat angles C4'-P-C4' energy: -36.642
flat angles P-C4'-P energy: -24.722
tors. eta vs tors. theta energy: -52.725
Dist. restrs. and SS energy: 0.709 (S_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: -624.625775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.625775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.843470 (E_RNA)
where:
Base-Base interactions energy: -459.482
where: short stacking energy: -177.034
Base-Backbone interact. energy: -0.123
local terms energy: -165.238039
where:
bonds (distance) C4'-P energy: -25.414
bonds (distance) P-C4' energy: -26.403
flat angles C4'-P-C4' energy: -34.322
flat angles P-C4'-P energy: -26.560
tors. eta vs tors. theta energy: -52.540
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -620.701207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.701207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.838745 (E_RNA)
where:
Base-Base interactions energy: -448.829
where: short stacking energy: -167.697
Base-Backbone interact. energy: -0.001
local terms energy: -172.008757
where:
bonds (distance) C4'-P energy: -30.083
bonds (distance) P-C4' energy: -31.599
flat angles C4'-P-C4' energy: -34.247
flat angles P-C4'-P energy: -24.332
tors. eta vs tors. theta energy: -51.749
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -574.363949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.363949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.705186 (E_RNA)
where:
Base-Base interactions energy: -423.510
where: short stacking energy: -162.298
Base-Backbone interact. energy: -0.710
local terms energy: -154.485224
where:
bonds (distance) C4'-P energy: -25.152
bonds (distance) P-C4' energy: -26.802
flat angles C4'-P-C4' energy: -35.557
flat angles P-C4'-P energy: -23.271
tors. eta vs tors. theta energy: -43.703
Dist. restrs. and SS energy: 4.341 (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: 10
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -556.014084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.014084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.438344 (E_RNA)
where:
Base-Base interactions energy: -422.335
where: short stacking energy: -151.654
Base-Backbone interact. energy: -0.286
local terms energy: -133.817118
where:
bonds (distance) C4'-P energy: -23.499
bonds (distance) P-C4' energy: -15.701
flat angles C4'-P-C4' energy: -30.005
flat angles P-C4'-P energy: -23.250
tors. eta vs tors. theta energy: -41.363
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -552.423509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.423509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.578550 (E_RNA)
where:
Base-Base interactions energy: -409.716
where: short stacking energy: -154.777
Base-Backbone interact. energy: -1.093
local terms energy: -142.770045
where:
bonds (distance) C4'-P energy: -23.620
bonds (distance) P-C4' energy: -28.041
flat angles C4'-P-C4' energy: -29.270
flat angles P-C4'-P energy: -19.905
tors. eta vs tors. theta energy: -41.934
Dist. restrs. and SS energy: 1.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -540.867443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.867443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.664179 (E_RNA)
where:
Base-Base interactions energy: -408.834
where: short stacking energy: -149.418
Base-Backbone interact. energy: 0.541
local terms energy: -135.370803
where:
bonds (distance) C4'-P energy: -25.111
bonds (distance) P-C4' energy: -23.660
flat angles C4'-P-C4' energy: -26.025
flat angles P-C4'-P energy: -19.829
tors. eta vs tors. theta energy: -40.746
Dist. restrs. and SS energy: 2.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -548.411846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.411846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.436798 (E_RNA)
where:
Base-Base interactions energy: -413.833
where: short stacking energy: -150.899
Base-Backbone interact. energy: -0.691
local terms energy: -134.912970
where:
bonds (distance) C4'-P energy: -14.936
bonds (distance) P-C4' energy: -25.239
flat angles C4'-P-C4' energy: -31.663
flat angles P-C4'-P energy: -21.403
tors. eta vs tors. theta energy: -41.673
Dist. restrs. and SS energy: 1.025 (S_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: 411
Temperature: 1.350000
Total energy: -521.964895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.964895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.141085 (E_RNA)
where:
Base-Base interactions energy: -397.076
where: short stacking energy: -148.993
Base-Backbone interact. energy: -0.440
local terms energy: -125.951403
where:
bonds (distance) C4'-P energy: -13.832
bonds (distance) P-C4' energy: -24.897
flat angles C4'-P-C4' energy: -26.519
flat angles P-C4'-P energy: -17.644
tors. eta vs tors. theta energy: -43.059
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -640.829929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.829929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.102309 (E_RNA)
where:
Base-Base interactions energy: -471.411
where: short stacking energy: -183.747
Base-Backbone interact. energy: -0.169
local terms energy: -169.903781
where:
bonds (distance) C4'-P energy: -23.377
bonds (distance) P-C4' energy: -30.731
flat angles C4'-P-C4' energy: -36.913
flat angles P-C4'-P energy: -25.722
tors. eta vs tors. theta energy: -53.161
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -632.883217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.883217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.177376 (E_RNA)
where:
Base-Base interactions energy: -457.350
where: short stacking energy: -177.202
Base-Backbone interact. energy: -0.000
local terms energy: -175.827280
where:
bonds (distance) C4'-P energy: -28.978
bonds (distance) P-C4' energy: -31.333
flat angles C4'-P-C4' energy: -35.794
flat angles P-C4'-P energy: -25.837
tors. eta vs tors. theta energy: -53.886
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -618.784278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.784278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.442494 (E_RNA)
where:
Base-Base interactions energy: -453.062
where: short stacking energy: -169.647
Base-Backbone interact. energy: -0.037
local terms energy: -166.343407
where:
bonds (distance) C4'-P energy: -29.951
bonds (distance) P-C4' energy: -31.061
flat angles C4'-P-C4' energy: -32.862
flat angles P-C4'-P energy: -21.590
tors. eta vs tors. theta energy: -50.879
Dist. restrs. and SS energy: 0.658 (S_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: -620.917989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.917989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.383445 (E_RNA)
where:
Base-Base interactions energy: -455.777
where: short stacking energy: -174.654
Base-Backbone interact. energy: -0.125
local terms energy: -165.481735
where:
bonds (distance) C4'-P energy: -30.556
bonds (distance) P-C4' energy: -26.264
flat angles C4'-P-C4' energy: -32.104
flat angles P-C4'-P energy: -24.400
tors. eta vs tors. theta energy: -52.158
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -572.462348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.462348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.946712 (E_RNA)
where:
Base-Base interactions energy: -423.314
where: short stacking energy: -154.534
Base-Backbone interact. energy: -0.368
local terms energy: -149.264801
where:
bonds (distance) C4'-P energy: -29.396
bonds (distance) P-C4' energy: -26.733
flat angles C4'-P-C4' energy: -29.631
flat angles P-C4'-P energy: -20.771
tors. eta vs tors. theta energy: -42.734
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -574.966135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.966135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.855912 (E_RNA)
where:
Base-Base interactions energy: -423.257
where: short stacking energy: -158.876
Base-Backbone interact. energy: -1.029
local terms energy: -153.569654
where:
bonds (distance) C4'-P energy: -29.040
bonds (distance) P-C4' energy: -27.502
flat angles C4'-P-C4' energy: -27.878
flat angles P-C4'-P energy: -24.831
tors. eta vs tors. theta energy: -44.319
Dist. restrs. and SS energy: 2.890 (S_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: 412
Temperature: 1.200000
Total energy: -560.105134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.105134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.608638 (E_RNA)
where:
Base-Base interactions energy: -427.667
where: short stacking energy: -163.025
Base-Backbone interact. energy: 2.653
local terms energy: -135.828803
where:
bonds (distance) C4'-P energy: -23.513
bonds (distance) P-C4' energy: -21.328
flat angles C4'-P-C4' energy: -26.461
flat angles P-C4'-P energy: -20.287
tors. eta vs tors. theta energy: -44.240
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -540.703670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.703670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.671075 (E_RNA)
where:
Base-Base interactions energy: -408.305
where: short stacking energy: -148.616
Base-Backbone interact. energy: 4.571
local terms energy: -139.937457
where:
bonds (distance) C4'-P energy: -26.310
bonds (distance) P-C4' energy: -28.013
flat angles C4'-P-C4' energy: -26.705
flat angles P-C4'-P energy: -19.899
tors. eta vs tors. theta energy: -39.010
Dist. restrs. and SS energy: 2.967 (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: 1
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -548.690797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.690797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.433763 (E_RNA)
where:
Base-Base interactions energy: -408.259
where: short stacking energy: -145.195
Base-Backbone interact. energy: -0.213
local terms energy: -144.961756
where:
bonds (distance) C4'-P energy: -17.067
bonds (distance) P-C4' energy: -32.197
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -20.284
tors. eta vs tors. theta energy: -43.055
Dist. restrs. and SS energy: 4.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -542.114353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.114353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.483932 (E_RNA)
where:
Base-Base interactions energy: -417.510
where: short stacking energy: -152.451
Base-Backbone interact. energy: -0.657
local terms energy: -124.549943
where:
bonds (distance) C4'-P energy: -19.184
bonds (distance) P-C4' energy: -17.087
flat angles C4'-P-C4' energy: -28.111
flat angles P-C4'-P energy: -18.836
tors. eta vs tors. theta energy: -41.332
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -647.135552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.135552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.523505 (E_RNA)
where:
Base-Base interactions energy: -473.511
where: short stacking energy: -185.091
Base-Backbone interact. energy: -0.313
local terms energy: -174.546389
where:
bonds (distance) C4'-P energy: -28.447
bonds (distance) P-C4' energy: -29.816
flat angles C4'-P-C4' energy: -34.055
flat angles P-C4'-P energy: -28.727
tors. eta vs tors. theta energy: -53.501
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -632.630131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.630131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.665336 (E_RNA)
where:
Base-Base interactions energy: -463.224
where: short stacking energy: -177.015
Base-Backbone interact. energy: -0.163
local terms energy: -169.279094
where:
bonds (distance) C4'-P energy: -29.618
bonds (distance) P-C4' energy: -33.307
flat angles C4'-P-C4' energy: -30.646
flat angles P-C4'-P energy: -23.000
tors. eta vs tors. theta energy: -52.708
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -625.375027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.375027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.606217 (E_RNA)
where:
Base-Base interactions energy: -455.364
where: short stacking energy: -178.450
Base-Backbone interact. energy: -0.001
local terms energy: -170.241371
where:
bonds (distance) C4'-P energy: -35.113
bonds (distance) P-C4' energy: -27.043
flat angles C4'-P-C4' energy: -30.977
flat angles P-C4'-P energy: -24.510
tors. eta vs tors. theta energy: -52.598
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -626.690049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.690049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.832860 (E_RNA)
where:
Base-Base interactions energy: -461.117
where: short stacking energy: -171.600
Base-Backbone interact. energy: -0.000
local terms energy: -166.070627
where:
bonds (distance) C4'-P energy: -29.195
bonds (distance) P-C4' energy: -30.977
flat angles C4'-P-C4' energy: -29.214
flat angles P-C4'-P energy: -24.662
tors. eta vs tors. theta energy: -52.023
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -593.725159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.725159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.580254 (E_RNA)
where:
Base-Base interactions energy: -444.396
where: short stacking energy: -168.963
Base-Backbone interact. energy: 3.175
local terms energy: -153.359236
where:
bonds (distance) C4'-P energy: -24.940
bonds (distance) P-C4' energy: -26.442
flat angles C4'-P-C4' energy: -34.866
flat angles P-C4'-P energy: -23.937
tors. eta vs tors. theta energy: -43.175
Dist. restrs. and SS energy: 0.855 (S_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: 413
Temperature: 1.150000
Total energy: -557.601757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.601757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.372730 (E_RNA)
where:
Base-Base interactions energy: -413.436
where: short stacking energy: -155.021
Base-Backbone interact. energy: -0.926
local terms energy: -144.610163
where:
bonds (distance) C4'-P energy: -23.256
bonds (distance) P-C4' energy: -29.849
flat angles C4'-P-C4' energy: -28.498
flat angles P-C4'-P energy: -17.197
tors. eta vs tors. theta energy: -45.810
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -541.692140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.692140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.367224 (E_RNA)
where:
Base-Base interactions energy: -396.244
where: short stacking energy: -149.139
Base-Backbone interact. energy: -0.514
local terms energy: -147.609749
where:
bonds (distance) C4'-P energy: -17.109
bonds (distance) P-C4' energy: -30.759
flat angles C4'-P-C4' energy: -31.923
flat angles P-C4'-P energy: -24.961
tors. eta vs tors. theta energy: -42.858
Dist. restrs. and SS energy: 2.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -555.600992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.600992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.633233 (E_RNA)
where:
Base-Base interactions energy: -410.088
where: short stacking energy: -159.113
Base-Backbone interact. energy: -0.248
local terms energy: -146.296968
where:
bonds (distance) C4'-P energy: -29.038
bonds (distance) P-C4' energy: -29.402
flat angles C4'-P-C4' energy: -22.974
flat angles P-C4'-P energy: -21.952
tors. eta vs tors. theta energy: -42.931
Dist. restrs. and SS energy: 1.032 (S_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: 413
Temperature: 1.300000
Total energy: -538.382605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.382605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.380098 (E_RNA)
where:
Base-Base interactions energy: -407.457
where: short stacking energy: -148.316
Base-Backbone interact. energy: 2.272
local terms energy: -134.194629
where:
bonds (distance) C4'-P energy: -16.015
bonds (distance) P-C4' energy: -30.262
flat angles C4'-P-C4' energy: -28.072
flat angles P-C4'-P energy: -19.597
tors. eta vs tors. theta energy: -40.249
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -538.281196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.281196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.463064 (E_RNA)
where:
Base-Base interactions energy: -409.930
where: short stacking energy: -156.236
Base-Backbone interact. energy: 2.214
local terms energy: -133.178077
where:
bonds (distance) C4'-P energy: -23.782
bonds (distance) P-C4' energy: -20.328
flat angles C4'-P-C4' energy: -27.643
flat angles P-C4'-P energy: -19.745
tors. eta vs tors. theta energy: -41.680
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -637.560330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.560330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.916038 (E_RNA)
where:
Base-Base interactions energy: -465.404
where: short stacking energy: -176.335
Base-Backbone interact. energy: -0.176
local terms energy: -172.336423
where:
bonds (distance) C4'-P energy: -26.986
bonds (distance) P-C4' energy: -29.964
flat angles C4'-P-C4' energy: -36.635
flat angles P-C4'-P energy: -26.722
tors. eta vs tors. theta energy: -52.030
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -636.574364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.574364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.712485 (E_RNA)
where:
Base-Base interactions energy: -467.175
where: short stacking energy: -179.735
Base-Backbone interact. energy: -0.007
local terms energy: -169.530044
where:
bonds (distance) C4'-P energy: -25.715
bonds (distance) P-C4' energy: -33.242
flat angles C4'-P-C4' energy: -36.981
flat angles P-C4'-P energy: -21.838
tors. eta vs tors. theta energy: -51.754
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -629.638090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.638090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.915646 (E_RNA)
where:
Base-Base interactions energy: -462.939
where: short stacking energy: -179.906
Base-Backbone interact. energy: -0.002
local terms energy: -166.974989
where:
bonds (distance) C4'-P energy: -30.939
bonds (distance) P-C4' energy: -22.996
flat angles C4'-P-C4' energy: -36.428
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -52.461
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -614.212722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.212722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.480300 (E_RNA)
where:
Base-Base interactions energy: -450.953
where: short stacking energy: -167.920
Base-Backbone interact. energy: -0.003
local terms energy: -163.524793
where:
bonds (distance) C4'-P energy: -27.537
bonds (distance) P-C4' energy: -25.334
flat angles C4'-P-C4' energy: -32.247
flat angles P-C4'-P energy: -27.364
tors. eta vs tors. theta energy: -51.043
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -583.439904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.439904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.908930 (E_RNA)
where:
Base-Base interactions energy: -434.437
where: short stacking energy: -162.492
Base-Backbone interact. energy: 1.545
local terms energy: -151.017268
where:
bonds (distance) C4'-P energy: -25.119
bonds (distance) P-C4' energy: -26.979
flat angles C4'-P-C4' energy: -32.624
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -43.846
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -570.613020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.613020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.966864 (E_RNA)
where:
Base-Base interactions energy: -422.550
where: short stacking energy: -155.689
Base-Backbone interact. energy: 0.071
local terms energy: -148.487500
where:
bonds (distance) C4'-P energy: -28.253
bonds (distance) P-C4' energy: -24.410
flat angles C4'-P-C4' energy: -30.863
flat angles P-C4'-P energy: -22.913
tors. eta vs tors. theta energy: -42.048
Dist. restrs. and SS energy: 0.354 (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: 6
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -553.425984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.425984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.398086 (E_RNA)
where:
Base-Base interactions energy: -411.460
where: short stacking energy: -151.662
Base-Backbone interact. energy: 1.094
local terms energy: -144.032147
where:
bonds (distance) C4'-P energy: -25.339
bonds (distance) P-C4' energy: -13.141
flat angles C4'-P-C4' energy: -33.908
flat angles P-C4'-P energy: -28.447
tors. eta vs tors. theta energy: -43.198
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -531.942333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.942333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.552328 (E_RNA)
where:
Base-Base interactions energy: -405.579
where: short stacking energy: -145.775
Base-Backbone interact. energy: 2.951
local terms energy: -134.455237
where:
bonds (distance) C4'-P energy: -20.543
bonds (distance) P-C4' energy: -26.036
flat angles C4'-P-C4' energy: -30.286
flat angles P-C4'-P energy: -21.238
tors. eta vs tors. theta energy: -36.353
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.531 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -552.066603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.066603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.809297 (E_RNA)
where:
Base-Base interactions energy: -414.473
where: short stacking energy: -153.196
Base-Backbone interact. energy: 3.563
local terms energy: -141.898971
where:
bonds (distance) C4'-P energy: -13.255
bonds (distance) P-C4' energy: -30.979
flat angles C4'-P-C4' energy: -35.762
flat angles P-C4'-P energy: -19.626
tors. eta vs tors. theta energy: -42.277
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -529.705429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.705429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.443258 (E_RNA)
where:
Base-Base interactions energy: -396.223
where: short stacking energy: -150.923
Base-Backbone interact. energy: 0.571
local terms energy: -135.791848
where:
bonds (distance) C4'-P energy: -23.408
bonds (distance) P-C4' energy: -29.045
flat angles C4'-P-C4' energy: -21.867
flat angles P-C4'-P energy: -19.512
tors. eta vs tors. theta energy: -41.959
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -645.365740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.365740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.487543 (E_RNA)
where:
Base-Base interactions energy: -467.442
where: short stacking energy: -178.359
Base-Backbone interact. energy: -0.289
local terms energy: -177.755673
where:
bonds (distance) C4'-P energy: -31.367
bonds (distance) P-C4' energy: -31.587
flat angles C4'-P-C4' energy: -35.482
flat angles P-C4'-P energy: -29.335
tors. eta vs tors. theta energy: -49.985
Dist. restrs. and SS energy: 0.122 (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: 8
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -632.286153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.286153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.302035 (E_RNA)
where:
Base-Base interactions energy: -464.398
where: short stacking energy: -179.515
Base-Backbone interact. energy: -0.001
local terms energy: -167.903642
where:
bonds (distance) C4'-P energy: -27.752
bonds (distance) P-C4' energy: -30.362
flat angles C4'-P-C4' energy: -33.030
flat angles P-C4'-P energy: -24.050
tors. eta vs tors. theta energy: -52.709
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -625.086022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.086022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.320020 (E_RNA)
where:
Base-Base interactions energy: -455.421
where: short stacking energy: -174.735
Base-Backbone interact. energy: -0.001
local terms energy: -170.693322
where:
bonds (distance) C4'-P energy: -31.567
bonds (distance) P-C4' energy: -30.242
flat angles C4'-P-C4' energy: -28.357
flat angles P-C4'-P energy: -27.153
tors. eta vs tors. theta energy: -53.375
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -591.558403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.558403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.449429 (E_RNA)
where:
Base-Base interactions energy: -429.871
where: short stacking energy: -164.656
Base-Backbone interact. energy: 0.190
local terms energy: -162.767537
where:
bonds (distance) C4'-P energy: -30.297
bonds (distance) P-C4' energy: -27.764
flat angles C4'-P-C4' energy: -34.039
flat angles P-C4'-P energy: -25.981
tors. eta vs tors. theta energy: -44.687
Dist. restrs. and SS energy: 0.891 (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: 4
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -615.773104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.773104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.269219 (E_RNA)
where:
Base-Base interactions energy: -448.654
where: short stacking energy: -172.744
Base-Backbone interact. energy: -0.006
local terms energy: -167.609220
where:
bonds (distance) C4'-P energy: -27.649
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -33.705
flat angles P-C4'-P energy: -24.171
tors. eta vs tors. theta energy: -52.493
Dist. restrs. and SS energy: 0.496 (S_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: 415
Temperature: 1.150000
Total energy: -563.219568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.219568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.231474 (E_RNA)
where:
Base-Base interactions energy: -413.727
where: short stacking energy: -160.532
Base-Backbone interact. energy: -0.279
local terms energy: -150.226181
where:
bonds (distance) C4'-P energy: -30.496
bonds (distance) P-C4' energy: -22.619
flat angles C4'-P-C4' energy: -30.606
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -47.228
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -552.384519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.384519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.720063 (E_RNA)
where:
Base-Base interactions energy: -405.842
where: short stacking energy: -150.691
Base-Backbone interact. energy: -0.195
local terms energy: -149.682835
where:
bonds (distance) C4'-P energy: -27.499
bonds (distance) P-C4' energy: -29.995
flat angles C4'-P-C4' energy: -29.549
flat angles P-C4'-P energy: -20.720
tors. eta vs tors. theta energy: -41.919
Dist. restrs. and SS energy: 3.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -551.680512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.680512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.706132 (E_RNA)
where:
Base-Base interactions energy: -410.547
where: short stacking energy: -152.606
Base-Backbone interact. energy: 1.848
local terms energy: -144.007302
where:
bonds (distance) C4'-P energy: -23.951
bonds (distance) P-C4' energy: -27.209
flat angles C4'-P-C4' energy: -28.146
flat angles P-C4'-P energy: -23.041
tors. eta vs tors. theta energy: -41.660
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -536.081087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.081087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.274008 (E_RNA)
where:
Base-Base interactions energy: -394.059
where: short stacking energy: -148.196
Base-Backbone interact. energy: -0.108
local terms energy: -144.431977
where:
bonds (distance) C4'-P energy: -21.818
bonds (distance) P-C4' energy: -28.338
flat angles C4'-P-C4' energy: -33.041
flat angles P-C4'-P energy: -21.026
tors. eta vs tors. theta energy: -40.209
Dist. restrs. and SS energy: 2.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -527.256157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.256157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.130501 (E_RNA)
where:
Base-Base interactions energy: -412.086
where: short stacking energy: -152.781
Base-Backbone interact. energy: 7.063
local terms energy: -123.451728
where:
bonds (distance) C4'-P energy: -17.206
bonds (distance) P-C4' energy: -18.344
flat angles C4'-P-C4' energy: -28.302
flat angles P-C4'-P energy: -17.588
tors. eta vs tors. theta energy: -42.011
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -637.900074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.900074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.253476 (E_RNA)
where:
Base-Base interactions energy: -466.052
where: short stacking energy: -178.379
Base-Backbone interact. energy: -0.000
local terms energy: -172.200604
where:
bonds (distance) C4'-P energy: -29.618
bonds (distance) P-C4' energy: -28.476
flat angles C4'-P-C4' energy: -34.907
flat angles P-C4'-P energy: -26.656
tors. eta vs tors. theta energy: -52.543
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -632.427776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.427776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.607830 (E_RNA)
where:
Base-Base interactions energy: -463.683
where: short stacking energy: -174.191
Base-Backbone interact. energy: -0.002
local terms energy: -168.923273
where:
bonds (distance) C4'-P energy: -28.145
bonds (distance) P-C4' energy: -29.721
flat angles C4'-P-C4' energy: -33.232
flat angles P-C4'-P energy: -25.297
tors. eta vs tors. theta energy: -52.529
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -632.399080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.399080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.499051 (E_RNA)
where:
Base-Base interactions energy: -458.539
where: short stacking energy: -173.189
Base-Backbone interact. energy: -0.240
local terms energy: -173.719990
where:
bonds (distance) C4'-P energy: -33.416
bonds (distance) P-C4' energy: -29.972
flat angles C4'-P-C4' energy: -35.545
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -52.106
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -592.310305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.310305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.671172 (E_RNA)
where:
Base-Base interactions energy: -435.078
where: short stacking energy: -165.377
Base-Backbone interact. energy: 0.729
local terms energy: -158.321755
where:
bonds (distance) C4'-P energy: -22.203
bonds (distance) P-C4' energy: -29.088
flat angles C4'-P-C4' energy: -36.747
flat angles P-C4'-P energy: -26.452
tors. eta vs tors. theta energy: -43.832
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -630.154379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.154379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.385371 (E_RNA)
where:
Base-Base interactions energy: -461.238
where: short stacking energy: -176.762
Base-Backbone interact. energy: -0.631
local terms energy: -168.516402
where:
bonds (distance) C4'-P energy: -33.381
bonds (distance) P-C4' energy: -26.762
flat angles C4'-P-C4' energy: -30.848
flat angles P-C4'-P energy: -26.608
tors. eta vs tors. theta energy: -50.918
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -571.096723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.096723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.933753 (E_RNA)
where:
Base-Base interactions energy: -418.442
where: short stacking energy: -156.014
Base-Backbone interact. energy: 0.458
local terms energy: -153.950468
where:
bonds (distance) C4'-P energy: -27.665
bonds (distance) P-C4' energy: -33.681
flat angles C4'-P-C4' energy: -29.823
flat angles P-C4'-P energy: -18.994
tors. eta vs tors. theta energy: -43.787
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -549.970138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.970138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.990731 (E_RNA)
where:
Base-Base interactions energy: -407.680
where: short stacking energy: -151.400
Base-Backbone interact. energy: 0.777
local terms energy: -144.087578
where:
bonds (distance) C4'-P energy: -19.129
bonds (distance) P-C4' energy: -28.759
flat angles C4'-P-C4' energy: -30.377
flat angles P-C4'-P energy: -22.948
tors. eta vs tors. theta energy: -42.875
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -556.673846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.673846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.293234 (E_RNA)
where:
Base-Base interactions energy: -415.707
where: short stacking energy: -153.559
Base-Backbone interact. energy: -0.342
local terms energy: -141.243850
where:
bonds (distance) C4'-P energy: -20.900
bonds (distance) P-C4' energy: -31.055
flat angles C4'-P-C4' energy: -28.738
flat angles P-C4'-P energy: -19.309
tors. eta vs tors. theta energy: -41.242
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -561.755602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.755602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.030129 (E_RNA)
where:
Base-Base interactions energy: -423.434
where: short stacking energy: -156.186
Base-Backbone interact. energy: 0.980
local terms energy: -139.576522
where:
bonds (distance) C4'-P energy: -26.811
bonds (distance) P-C4' energy: -29.922
flat angles C4'-P-C4' energy: -24.019
flat angles P-C4'-P energy: -17.113
tors. eta vs tors. theta energy: -41.712
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -516.501404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.501404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.882365 (E_RNA)
where:
Base-Base interactions energy: -386.503
where: short stacking energy: -149.169
Base-Backbone interact. energy: 0.083
local terms energy: -132.462214
where:
bonds (distance) C4'-P energy: -24.773
bonds (distance) P-C4' energy: -18.163
flat angles C4'-P-C4' energy: -27.973
flat angles P-C4'-P energy: -17.544
tors. eta vs tors. theta energy: -44.010
Dist. restrs. and SS energy: 2.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -640.265341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.265341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.518752 (E_RNA)
where:
Base-Base interactions energy: -469.428
where: short stacking energy: -180.877
Base-Backbone interact. energy: -0.001
local terms energy: -171.090001
where:
bonds (distance) C4'-P energy: -30.407
bonds (distance) P-C4' energy: -31.339
flat angles C4'-P-C4' energy: -33.206
flat angles P-C4'-P energy: -22.735
tors. eta vs tors. theta energy: -53.402
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -632.989862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.989862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.185693 (E_RNA)
where:
Base-Base interactions energy: -462.381
where: short stacking energy: -178.443
Base-Backbone interact. energy: -0.001
local terms energy: -170.803331
where:
bonds (distance) C4'-P energy: -25.495
bonds (distance) P-C4' energy: -30.002
flat angles C4'-P-C4' energy: -33.900
flat angles P-C4'-P energy: -27.646
tors. eta vs tors. theta energy: -53.761
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -621.985923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.985923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.217369 (E_RNA)
where:
Base-Base interactions energy: -454.439
where: short stacking energy: -172.832
Base-Backbone interact. energy: -0.003
local terms energy: -167.776297
where:
bonds (distance) C4'-P energy: -29.471
bonds (distance) P-C4' energy: -29.856
flat angles C4'-P-C4' energy: -33.275
flat angles P-C4'-P energy: -24.954
tors. eta vs tors. theta energy: -50.220
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -621.472685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.472685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.930900 (E_RNA)
where:
Base-Base interactions energy: -453.699
where: short stacking energy: -176.677
Base-Backbone interact. energy: -0.468
local terms energy: -167.763509
where:
bonds (distance) C4'-P energy: -30.106
bonds (distance) P-C4' energy: -26.608
flat angles C4'-P-C4' energy: -31.556
flat angles P-C4'-P energy: -25.444
tors. eta vs tors. theta energy: -54.050
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -582.546029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.546029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.521498 (E_RNA)
where:
Base-Base interactions energy: -426.401
where: short stacking energy: -166.854
Base-Backbone interact. energy: 1.529
local terms energy: -158.650303
where:
bonds (distance) C4'-P energy: -30.947
bonds (distance) P-C4' energy: -30.173
flat angles C4'-P-C4' energy: -30.876
flat angles P-C4'-P energy: -23.455
tors. eta vs tors. theta energy: -43.199
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -558.343210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.343210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.691754 (E_RNA)
where:
Base-Base interactions energy: -416.443
where: short stacking energy: -154.405
Base-Backbone interact. energy: 2.808
local terms energy: -147.056318
where:
bonds (distance) C4'-P energy: -26.587
bonds (distance) P-C4' energy: -26.754
flat angles C4'-P-C4' energy: -31.553
flat angles P-C4'-P energy: -21.478
tors. eta vs tors. theta energy: -40.684
Dist. restrs. and SS energy: 2.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -558.298606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.298606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.773377 (E_RNA)
where:
Base-Base interactions energy: -409.781
where: short stacking energy: -146.293
Base-Backbone interact. energy: -0.609
local terms energy: -148.383090
where:
bonds (distance) C4'-P energy: -26.782
bonds (distance) P-C4' energy: -31.079
flat angles C4'-P-C4' energy: -29.202
flat angles P-C4'-P energy: -18.068
tors. eta vs tors. theta energy: -43.252
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -560.988720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.988720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.312204 (E_RNA)
where:
Base-Base interactions energy: -427.070
where: short stacking energy: -162.076
Base-Backbone interact. energy: 1.155
local terms energy: -135.397402
where:
bonds (distance) C4'-P energy: -16.852
bonds (distance) P-C4' energy: -24.316
flat angles C4'-P-C4' energy: -27.711
flat angles P-C4'-P energy: -24.300
tors. eta vs tors. theta energy: -42.219
Dist. restrs. and SS energy: 0.323 (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: 7
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -555.028288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.028288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.913318 (E_RNA)
where:
Base-Base interactions energy: -415.988
where: short stacking energy: -156.153
Base-Backbone interact. energy: 1.113
local terms energy: -141.038371
where:
bonds (distance) C4'-P energy: -22.885
bonds (distance) P-C4' energy: -27.669
flat angles C4'-P-C4' energy: -28.845
flat angles P-C4'-P energy: -17.898
tors. eta vs tors. theta energy: -43.742
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -519.059201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.059201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.493821 (E_RNA)
where:
Base-Base interactions energy: -403.893
where: short stacking energy: -150.085
Base-Backbone interact. energy: -1.384
local terms energy: -114.813723
where:
bonds (distance) C4'-P energy: -19.438
bonds (distance) P-C4' energy: -22.311
flat angles C4'-P-C4' energy: -20.809
flat angles P-C4'-P energy: -9.172
tors. eta vs tors. theta energy: -43.085
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -638.589280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.589280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.728815 (E_RNA)
where:
Base-Base interactions energy: -461.339
where: short stacking energy: -176.665
Base-Backbone interact. energy: -0.011
local terms energy: -177.378119
where:
bonds (distance) C4'-P energy: -26.315
bonds (distance) P-C4' energy: -31.771
flat angles C4'-P-C4' energy: -35.925
flat angles P-C4'-P energy: -29.508
tors. eta vs tors. theta energy: -53.859
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -633.005006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.005006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.305471 (E_RNA)
where:
Base-Base interactions energy: -465.823
where: short stacking energy: -184.363
Base-Backbone interact. energy: -0.002
local terms energy: -167.480230
where:
bonds (distance) C4'-P energy: -28.452
bonds (distance) P-C4' energy: -30.887
flat angles C4'-P-C4' energy: -33.841
flat angles P-C4'-P energy: -22.656
tors. eta vs tors. theta energy: -51.644
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -628.092207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.092207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.286103 (E_RNA)
where:
Base-Base interactions energy: -454.537
where: short stacking energy: -174.104
Base-Backbone interact. energy: -0.242
local terms energy: -173.506671
where:
bonds (distance) C4'-P energy: -27.983
bonds (distance) P-C4' energy: -34.894
flat angles C4'-P-C4' energy: -34.882
flat angles P-C4'-P energy: -23.976
tors. eta vs tors. theta energy: -51.772
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -613.122870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.122870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.689287 (E_RNA)
where:
Base-Base interactions energy: -442.640
where: short stacking energy: -169.272
Base-Backbone interact. energy: -0.002
local terms energy: -171.047525
where:
bonds (distance) C4'-P energy: -32.885
bonds (distance) P-C4' energy: -26.031
flat angles C4'-P-C4' energy: -35.023
flat angles P-C4'-P energy: -22.638
tors. eta vs tors. theta energy: -54.471
Dist. restrs. and SS energy: 0.566 (S_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: -579.669841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.669841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.105491 (E_RNA)
where:
Base-Base interactions energy: -416.909
where: short stacking energy: -154.340
Base-Backbone interact. energy: -1.093
local terms energy: -162.103656
where:
bonds (distance) C4'-P energy: -29.366
bonds (distance) P-C4' energy: -25.150
flat angles C4'-P-C4' energy: -37.454
flat angles P-C4'-P energy: -24.579
tors. eta vs tors. theta energy: -45.554
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -556.127062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.127062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.547180 (E_RNA)
where:
Base-Base interactions energy: -403.729
where: short stacking energy: -152.586
Base-Backbone interact. energy: -0.013
local terms energy: -153.805140
where:
bonds (distance) C4'-P energy: -29.424
bonds (distance) P-C4' energy: -28.583
flat angles C4'-P-C4' energy: -32.495
flat angles P-C4'-P energy: -24.089
tors. eta vs tors. theta energy: -39.215
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -558.940918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.940918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.824720 (E_RNA)
where:
Base-Base interactions energy: -412.509
where: short stacking energy: -153.192
Base-Backbone interact. energy: -0.131
local terms energy: -147.284750
where:
bonds (distance) C4'-P energy: -22.660
bonds (distance) P-C4' energy: -27.112
flat angles C4'-P-C4' energy: -32.921
flat angles P-C4'-P energy: -20.606
tors. eta vs tors. theta energy: -43.986
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -521.584245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.584245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.028674 (E_RNA)
where:
Base-Base interactions energy: -390.947
where: short stacking energy: -151.543
Base-Backbone interact. energy: 0.284
local terms energy: -132.365533
where:
bonds (distance) C4'-P energy: -19.348
bonds (distance) P-C4' energy: -26.001
flat angles C4'-P-C4' energy: -26.995
flat angles P-C4'-P energy: -17.753
tors. eta vs tors. theta energy: -42.269
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -543.784168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.784168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.616630 (E_RNA)
where:
Base-Base interactions energy: -423.719
where: short stacking energy: -152.983
Base-Backbone interact. energy: -1.838
local terms energy: -119.059928
where:
bonds (distance) C4'-P energy: -17.940
bonds (distance) P-C4' energy: -13.402
flat angles C4'-P-C4' energy: -27.560
flat angles P-C4'-P energy: -18.962
tors. eta vs tors. theta energy: -41.196
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -553.447259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.447259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.078402 (E_RNA)
where:
Base-Base interactions energy: -413.468
where: short stacking energy: -150.587
Base-Backbone interact. energy: -0.202
local terms energy: -140.407854
where:
bonds (distance) C4'-P energy: -22.231
bonds (distance) P-C4' energy: -21.736
flat angles C4'-P-C4' energy: -32.025
flat angles P-C4'-P energy: -24.056
tors. eta vs tors. theta energy: -40.361
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -639.710289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.710289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.876308 (E_RNA)
where:
Base-Base interactions energy: -467.826
where: short stacking energy: -179.164
Base-Backbone interact. energy: -0.001
local terms energy: -172.049133
where:
bonds (distance) C4'-P energy: -24.998
bonds (distance) P-C4' energy: -31.580
flat angles C4'-P-C4' energy: -35.782
flat angles P-C4'-P energy: -26.695
tors. eta vs tors. theta energy: -52.994
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -638.309586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.309586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.410209 (E_RNA)
where:
Base-Base interactions energy: -466.306
where: short stacking energy: -178.740
Base-Backbone interact. energy: -0.044
local terms energy: -172.060187
where:
bonds (distance) C4'-P energy: -25.263
bonds (distance) P-C4' energy: -32.597
flat angles C4'-P-C4' energy: -33.996
flat angles P-C4'-P energy: -26.170
tors. eta vs tors. theta energy: -54.034
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -620.151007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.151007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.500140 (E_RNA)
where:
Base-Base interactions energy: -459.717
where: short stacking energy: -176.903
Base-Backbone interact. energy: -0.041
local terms energy: -163.189541
where:
bonds (distance) C4'-P energy: -26.763
bonds (distance) P-C4' energy: -25.039
flat angles C4'-P-C4' energy: -34.251
flat angles P-C4'-P energy: -23.827
tors. eta vs tors. theta energy: -53.309
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.447 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -617.808150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.808150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.207084 (E_RNA)
where:
Base-Base interactions energy: -458.112
where: short stacking energy: -177.063
Base-Backbone interact. energy: 0.469
local terms energy: -160.564054
where:
bonds (distance) C4'-P energy: -20.305
bonds (distance) P-C4' energy: -34.405
flat angles C4'-P-C4' energy: -32.625
flat angles P-C4'-P energy: -22.217
tors. eta vs tors. theta energy: -51.012
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -582.979325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.979325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.676153 (E_RNA)
where:
Base-Base interactions energy: -424.814
where: short stacking energy: -161.172
Base-Backbone interact. energy: 0.077
local terms energy: -158.938999
where:
bonds (distance) C4'-P energy: -24.744
bonds (distance) P-C4' energy: -28.825
flat angles C4'-P-C4' energy: -33.419
flat angles P-C4'-P energy: -25.876
tors. eta vs tors. theta energy: -46.076
Dist. restrs. and SS energy: 0.697 (S_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: 419
Temperature: 1.150000
Total energy: -577.115312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.115312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.279129 (E_RNA)
where:
Base-Base interactions energy: -427.476
where: short stacking energy: -156.209
Base-Backbone interact. energy: 2.498
local terms energy: -152.417430
where:
bonds (distance) C4'-P energy: -18.610
bonds (distance) P-C4' energy: -33.136
flat angles C4'-P-C4' energy: -30.504
flat angles P-C4'-P energy: -24.782
tors. eta vs tors. theta energy: -45.386
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -564.619270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.619270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.749329 (E_RNA)
where:
Base-Base interactions energy: -427.070
where: short stacking energy: -155.326
Base-Backbone interact. energy: -0.289
local terms energy: -137.390569
where:
bonds (distance) C4'-P energy: -27.768
bonds (distance) P-C4' energy: -17.347
flat angles C4'-P-C4' energy: -28.021
flat angles P-C4'-P energy: -23.016
tors. eta vs tors. theta energy: -41.238
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -553.532785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.532785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.262012 (E_RNA)
where:
Base-Base interactions energy: -427.548
where: short stacking energy: -159.618
Base-Backbone interact. energy: 2.856
local terms energy: -135.399511
where:
bonds (distance) C4'-P energy: -23.976
bonds (distance) P-C4' energy: -26.890
flat angles C4'-P-C4' energy: -28.793
flat angles P-C4'-P energy: -16.199
tors. eta vs tors. theta energy: -39.541
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.829 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -523.834891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.834891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.137128 (E_RNA)
where:
Base-Base interactions energy: -387.109
where: short stacking energy: -153.319
Base-Backbone interact. energy: 1.895
local terms energy: -139.922897
where:
bonds (distance) C4'-P energy: -24.344
bonds (distance) P-C4' energy: -27.488
flat angles C4'-P-C4' energy: -26.961
flat angles P-C4'-P energy: -20.632
tors. eta vs tors. theta energy: -40.498
Dist. restrs. and SS energy: 1.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -543.966968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.966968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.384392 (E_RNA)
where:
Base-Base interactions energy: -404.682
where: short stacking energy: -148.599
Base-Backbone interact. energy: -0.351
local terms energy: -139.460958
where:
bonds (distance) C4'-P energy: -24.023
bonds (distance) P-C4' energy: -21.462
flat angles C4'-P-C4' energy: -29.581
flat angles P-C4'-P energy: -23.046
tors. eta vs tors. theta energy: -41.349
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -637.145381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.145381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.294578 (E_RNA)
where:
Base-Base interactions energy: -465.339
where: short stacking energy: -177.302
Base-Backbone interact. energy: -0.254
local terms energy: -171.701325
where:
bonds (distance) C4'-P energy: -30.286
bonds (distance) P-C4' energy: -26.791
flat angles C4'-P-C4' energy: -33.710
flat angles P-C4'-P energy: -28.156
tors. eta vs tors. theta energy: -52.758
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -638.149552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.149552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.638402 (E_RNA)
where:
Base-Base interactions energy: -470.153
where: short stacking energy: -177.924
Base-Backbone interact. energy: -0.001
local terms energy: -168.484053
where:
bonds (distance) C4'-P energy: -25.369
bonds (distance) P-C4' energy: -26.915
flat angles C4'-P-C4' energy: -37.546
flat angles P-C4'-P energy: -25.863
tors. eta vs tors. theta energy: -52.791
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -625.973392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.973392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.134407 (E_RNA)
where:
Base-Base interactions energy: -466.571
where: short stacking energy: -177.912
Base-Backbone interact. energy: -0.239
local terms energy: -159.324455
where:
bonds (distance) C4'-P energy: -29.921
bonds (distance) P-C4' energy: -19.617
flat angles C4'-P-C4' energy: -32.105
flat angles P-C4'-P energy: -26.688
tors. eta vs tors. theta energy: -50.994
Dist. restrs. and SS energy: 0.161 (S_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: 420
Temperature: 1.050000
Total energy: -619.694469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.694469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.801430 (E_RNA)
where:
Base-Base interactions energy: -454.433
where: short stacking energy: -172.869
Base-Backbone interact. energy: -0.297
local terms energy: -166.114345
where:
bonds (distance) C4'-P energy: -30.928
bonds (distance) P-C4' energy: -25.898
flat angles C4'-P-C4' energy: -34.489
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -50.822
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -569.795702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.795702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.403180 (E_RNA)
where:
Base-Base interactions energy: -422.488
where: short stacking energy: -152.830
Base-Backbone interact. energy: -0.769
local terms energy: -147.145768
where:
bonds (distance) C4'-P energy: -26.265
bonds (distance) P-C4' energy: -27.694
flat angles C4'-P-C4' energy: -28.267
flat angles P-C4'-P energy: -23.134
tors. eta vs tors. theta energy: -41.785
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -580.102125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.102125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.763160 (E_RNA)
where:
Base-Base interactions energy: -439.522
where: short stacking energy: -166.007
Base-Backbone interact. energy: 1.342
local terms energy: -142.584124
where:
bonds (distance) C4'-P energy: -22.121
bonds (distance) P-C4' energy: -28.659
flat angles C4'-P-C4' energy: -29.655
flat angles P-C4'-P energy: -19.333
tors. eta vs tors. theta energy: -42.816
Dist. restrs. and SS energy: 0.661 (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: 9
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -550.614973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.614973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.024050 (E_RNA)
where:
Base-Base interactions energy: -413.130
where: short stacking energy: -154.414
Base-Backbone interact. energy: 1.826
local terms energy: -142.306314
where:
bonds (distance) C4'-P energy: -26.688
bonds (distance) P-C4' energy: -22.186
flat angles C4'-P-C4' energy: -31.017
flat angles P-C4'-P energy: -22.474
tors. eta vs tors. theta energy: -39.941
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -570.429580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.429580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.736883 (E_RNA)
where:
Base-Base interactions energy: -430.152
where: short stacking energy: -159.070
Base-Backbone interact. energy: -0.430
local terms energy: -140.154205
where:
bonds (distance) C4'-P energy: -18.996
bonds (distance) P-C4' energy: -29.627
flat angles C4'-P-C4' energy: -25.881
flat angles P-C4'-P energy: -22.982
tors. eta vs tors. theta energy: -42.669
Dist. restrs. and SS energy: 0.307 (S_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: 420
Temperature: 1.300000
Total energy: -542.756090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.756090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.672455 (E_RNA)
where:
Base-Base interactions energy: -416.095
where: short stacking energy: -153.744
Base-Backbone interact. energy: 1.882
local terms energy: -129.459435
where:
bonds (distance) C4'-P energy: -18.743
bonds (distance) P-C4' energy: -21.030
flat angles C4'-P-C4' energy: -27.079
flat angles P-C4'-P energy: -20.203
tors. eta vs tors. theta energy: -42.405
Dist. restrs. and SS energy: 0.916 (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: 1
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -513.533943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.533943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.926001 (E_RNA)
where:
Base-Base interactions energy: -373.604
where: short stacking energy: -146.773
Base-Backbone interact. energy: 0.918
local terms energy: -143.240137
where:
bonds (distance) C4'-P energy: -26.826
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -30.055
flat angles P-C4'-P energy: -20.386
tors. eta vs tors. theta energy: -39.642
Dist. restrs. and SS energy: 2.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -637.154299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.154299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.202131 (E_RNA)
where:
Base-Base interactions energy: -468.235
where: short stacking energy: -176.144
Base-Backbone interact. energy: -0.160
local terms energy: -168.807166
where:
bonds (distance) C4'-P energy: -27.002
bonds (distance) P-C4' energy: -31.600
flat angles C4'-P-C4' energy: -33.360
flat angles P-C4'-P energy: -24.032
tors. eta vs tors. theta energy: -52.813
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -645.310354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.310354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.531043 (E_RNA)
where:
Base-Base interactions energy: -472.474
where: short stacking energy: -180.513
Base-Backbone interact. energy: -0.000
local terms energy: -173.056568
where:
bonds (distance) C4'-P energy: -29.360
bonds (distance) P-C4' energy: -28.197
flat angles C4'-P-C4' energy: -33.479
flat angles P-C4'-P energy: -29.866
tors. eta vs tors. theta energy: -52.155
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -628.779114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.779114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.977412 (E_RNA)
where:
Base-Base interactions energy: -456.602
where: short stacking energy: -178.481
Base-Backbone interact. energy: -0.004
local terms energy: -174.667796
where:
bonds (distance) C4'-P energy: -32.508
bonds (distance) P-C4' energy: -32.469
flat angles C4'-P-C4' energy: -32.619
flat angles P-C4'-P energy: -24.844
tors. eta vs tors. theta energy: -52.228
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -614.164592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.164592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.511572 (E_RNA)
where:
Base-Base interactions energy: -450.346
where: short stacking energy: -174.197
Base-Backbone interact. energy: -0.001
local terms energy: -164.164561
where:
bonds (distance) C4'-P energy: -28.202
bonds (distance) P-C4' energy: -28.787
flat angles C4'-P-C4' energy: -30.958
flat angles P-C4'-P energy: -24.411
tors. eta vs tors. theta energy: -51.806
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -585.926264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.926264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.229316 (E_RNA)
where:
Base-Base interactions energy: -436.770
where: short stacking energy: -161.672
Base-Backbone interact. energy: 3.972
local terms energy: -153.430985
where:
bonds (distance) C4'-P energy: -30.586
bonds (distance) P-C4' energy: -22.294
flat angles C4'-P-C4' energy: -34.618
flat angles P-C4'-P energy: -22.139
tors. eta vs tors. theta energy: -43.794
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -573.902100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.902100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.624364 (E_RNA)
where:
Base-Base interactions energy: -427.545
where: short stacking energy: -159.037
Base-Backbone interact. energy: -0.902
local terms energy: -146.177243
where:
bonds (distance) C4'-P energy: -18.279
bonds (distance) P-C4' energy: -29.815
flat angles C4'-P-C4' energy: -31.870
flat angles P-C4'-P energy: -23.410
tors. eta vs tors. theta energy: -42.802
Dist. restrs. and SS energy: 0.722 (S_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: 421
Temperature: 1.200000
Total energy: -562.662329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.662329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.369608 (E_RNA)
where:
Base-Base interactions energy: -424.287
where: short stacking energy: -158.343
Base-Backbone interact. energy: 1.305
local terms energy: -140.387496
where:
bonds (distance) C4'-P energy: -18.345
bonds (distance) P-C4' energy: -23.839
flat angles C4'-P-C4' energy: -31.524
flat angles P-C4'-P energy: -23.268
tors. eta vs tors. theta energy: -43.411
Dist. restrs. and SS energy: 0.707 (S_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: -554.307931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.307931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.125340 (E_RNA)
where:
Base-Base interactions energy: -431.248
where: short stacking energy: -158.532
Base-Backbone interact. energy: 0.823
local terms energy: -124.700508
where:
bonds (distance) C4'-P energy: -19.139
bonds (distance) P-C4' energy: -19.341
flat angles C4'-P-C4' energy: -22.957
flat angles P-C4'-P energy: -22.077
tors. eta vs tors. theta energy: -41.186
Dist. restrs. and SS energy: 0.817 (S_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: 421
Temperature: 1.300000
Total energy: -563.163425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.163425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.149850 (E_RNA)
where:
Base-Base interactions energy: -427.088
where: short stacking energy: -162.545
Base-Backbone interact. energy: -0.366
local terms energy: -136.695658
where:
bonds (distance) C4'-P energy: -22.665
bonds (distance) P-C4' energy: -25.094
flat angles C4'-P-C4' energy: -27.223
flat angles P-C4'-P energy: -18.764
tors. eta vs tors. theta energy: -42.949
Dist. restrs. and SS energy: 0.986 (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: 1
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -514.078063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.078063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.669767 (E_RNA)
where:
Base-Base interactions energy: -379.998
where: short stacking energy: -140.244
Base-Backbone interact. energy: -0.576
local terms energy: -134.095268
where:
bonds (distance) C4'-P energy: -25.053
bonds (distance) P-C4' energy: -25.484
flat angles C4'-P-C4' energy: -30.149
flat angles P-C4'-P energy: -11.868
tors. eta vs tors. theta energy: -41.541
Dist. restrs. and SS energy: 0.592 (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: 8
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -640.605342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.605342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.803562 (E_RNA)
where:
Base-Base interactions energy: -470.303
where: short stacking energy: -180.745
Base-Backbone interact. energy: -0.003
local terms energy: -170.497622
where:
bonds (distance) C4'-P energy: -26.539
bonds (distance) P-C4' energy: -30.086
flat angles C4'-P-C4' energy: -31.830
flat angles P-C4'-P energy: -27.737
tors. eta vs tors. theta energy: -54.305
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -630.172057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.172057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.260047 (E_RNA)
where:
Base-Base interactions energy: -460.748
where: short stacking energy: -181.334
Base-Backbone interact. energy: -0.083
local terms energy: -169.429728
where:
bonds (distance) C4'-P energy: -30.991
bonds (distance) P-C4' energy: -26.828
flat angles C4'-P-C4' energy: -32.145
flat angles P-C4'-P energy: -26.139
tors. eta vs tors. theta energy: -53.327
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -623.478978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.478978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.059163 (E_RNA)
where:
Base-Base interactions energy: -453.153
where: short stacking energy: -179.257
Base-Backbone interact. energy: -0.294
local terms energy: -170.612795
where:
bonds (distance) C4'-P energy: -29.080
bonds (distance) P-C4' energy: -27.102
flat angles C4'-P-C4' energy: -34.717
flat angles P-C4'-P energy: -27.450
tors. eta vs tors. theta energy: -52.264
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -620.879606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.879606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.939724 (E_RNA)
where:
Base-Base interactions energy: -456.315
where: short stacking energy: -174.424
Base-Backbone interact. energy: -0.001
local terms energy: -164.870947
where:
bonds (distance) C4'-P energy: -29.998
bonds (distance) P-C4' energy: -26.161
flat angles C4'-P-C4' energy: -32.812
flat angles P-C4'-P energy: -23.317
tors. eta vs tors. theta energy: -52.582
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -580.446198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.446198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.929525 (E_RNA)
where:
Base-Base interactions energy: -422.558
where: short stacking energy: -161.571
Base-Backbone interact. energy: -1.142
local terms energy: -157.359592
where:
bonds (distance) C4'-P energy: -28.152
bonds (distance) P-C4' energy: -23.559
flat angles C4'-P-C4' energy: -33.096
flat angles P-C4'-P energy: -28.854
tors. eta vs tors. theta energy: -43.700
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -561.125963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.125963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.592549 (E_RNA)
where:
Base-Base interactions energy: -422.086
where: short stacking energy: -155.303
Base-Backbone interact. energy: -0.581
local terms energy: -138.925226
where:
bonds (distance) C4'-P energy: -24.451
bonds (distance) P-C4' energy: -29.994
flat angles C4'-P-C4' energy: -30.007
flat angles P-C4'-P energy: -17.009
tors. eta vs tors. theta energy: -37.464
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -568.445717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.445717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.104747 (E_RNA)
where:
Base-Base interactions energy: -433.517
where: short stacking energy: -159.142
Base-Backbone interact. energy: 0.422
local terms energy: -136.009365
where:
bonds (distance) C4'-P energy: -23.307
bonds (distance) P-C4' energy: -24.936
flat angles C4'-P-C4' energy: -23.678
flat angles P-C4'-P energy: -22.253
tors. eta vs tors. theta energy: -41.836
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -558.227190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.227190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.943217 (E_RNA)
where:
Base-Base interactions energy: -416.174
where: short stacking energy: -157.407
Base-Backbone interact. energy: -0.982
local terms energy: -141.787404
where:
bonds (distance) C4'-P energy: -20.330
bonds (distance) P-C4' energy: -28.449
flat angles C4'-P-C4' energy: -29.363
flat angles P-C4'-P energy: -19.461
tors. eta vs tors. theta energy: -44.185
Dist. restrs. and SS energy: 0.716 (S_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: 422
Temperature: 1.300000
Total energy: -543.474336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.474336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.508760 (E_RNA)
where:
Base-Base interactions energy: -424.610
where: short stacking energy: -157.300
Base-Backbone interact. energy: -0.794
local terms energy: -121.112518
where:
bonds (distance) C4'-P energy: -25.957
bonds (distance) P-C4' energy: -13.763
flat angles C4'-P-C4' energy: -25.103
flat angles P-C4'-P energy: -18.686
tors. eta vs tors. theta energy: -37.603
Dist. restrs. and SS energy: 3.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -517.415749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.415749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.335493 (E_RNA)
where:
Base-Base interactions energy: -385.929
where: short stacking energy: -143.041
Base-Backbone interact. energy: -0.237
local terms energy: -133.169778
where:
bonds (distance) C4'-P energy: -17.885
bonds (distance) P-C4' energy: -21.872
flat angles C4'-P-C4' energy: -31.545
flat angles P-C4'-P energy: -20.734
tors. eta vs tors. theta energy: -41.135
Dist. restrs. and SS energy: 1.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -647.506152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.506152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.775018 (E_RNA)
where:
Base-Base interactions energy: -471.483
where: short stacking energy: -183.107
Base-Backbone interact. energy: -0.003
local terms energy: -176.288893
where:
bonds (distance) C4'-P energy: -28.801
bonds (distance) P-C4' energy: -28.460
flat angles C4'-P-C4' energy: -38.176
flat angles P-C4'-P energy: -26.324
tors. eta vs tors. theta energy: -54.527
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -637.104144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.104144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.376620 (E_RNA)
where:
Base-Base interactions energy: -465.865
where: short stacking energy: -182.208
Base-Backbone interact. energy: -0.588
local terms energy: -171.661252
where:
bonds (distance) C4'-P energy: -29.340
bonds (distance) P-C4' energy: -28.814
flat angles C4'-P-C4' energy: -34.725
flat angles P-C4'-P energy: -26.356
tors. eta vs tors. theta energy: -52.426
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -617.569341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.569341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.160536 (E_RNA)
where:
Base-Base interactions energy: -459.212
where: short stacking energy: -181.559
Base-Backbone interact. energy: -0.001
local terms energy: -158.947795
where:
bonds (distance) C4'-P energy: -15.936
bonds (distance) P-C4' energy: -30.795
flat angles C4'-P-C4' energy: -33.546
flat angles P-C4'-P energy: -27.680
tors. eta vs tors. theta energy: -50.992
Dist. restrs. and SS energy: 0.591 (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: 5
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -616.608108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.608108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.150136 (E_RNA)
where:
Base-Base interactions energy: -452.078
where: short stacking energy: -174.844
Base-Backbone interact. energy: -0.290
local terms energy: -166.336858
where:
bonds (distance) C4'-P energy: -28.332
bonds (distance) P-C4' energy: -29.361
flat angles C4'-P-C4' energy: -34.969
flat angles P-C4'-P energy: -22.325
tors. eta vs tors. theta energy: -51.349
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -590.283462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.283462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.853022 (E_RNA)
where:
Base-Base interactions energy: -441.440
where: short stacking energy: -161.758
Base-Backbone interact. energy: 1.728
local terms energy: -151.140355
where:
bonds (distance) C4'-P energy: -25.927
bonds (distance) P-C4' energy: -28.190
flat angles C4'-P-C4' energy: -35.280
flat angles P-C4'-P energy: -17.314
tors. eta vs tors. theta energy: -44.430
Dist. restrs. and SS energy: 0.570 (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: 6
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -564.182975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.182975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.715774 (E_RNA)
where:
Base-Base interactions energy: -420.513
where: short stacking energy: -155.045
Base-Backbone interact. energy: -0.705
local terms energy: -143.497334
where:
bonds (distance) C4'-P energy: -25.975
bonds (distance) P-C4' energy: -21.367
flat angles C4'-P-C4' energy: -32.559
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -40.808
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -557.558870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.558870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.676680 (E_RNA)
where:
Base-Base interactions energy: -430.312
where: short stacking energy: -156.894
Base-Backbone interact. energy: 0.454
local terms energy: -127.818631
where:
bonds (distance) C4'-P energy: -21.990
bonds (distance) P-C4' energy: -20.445
flat angles C4'-P-C4' energy: -31.483
flat angles P-C4'-P energy: -12.482
tors. eta vs tors. theta energy: -41.420
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -532.311757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.311757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.131232 (E_RNA)
where:
Base-Base interactions energy: -405.158
where: short stacking energy: -149.630
Base-Backbone interact. energy: -1.337
local terms energy: -127.635830
where:
bonds (distance) C4'-P energy: -19.688
bonds (distance) P-C4' energy: -15.717
flat angles C4'-P-C4' energy: -27.969
flat angles P-C4'-P energy: -24.512
tors. eta vs tors. theta energy: -39.750
Dist. restrs. and SS energy: 1.819 (S_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: 423
Temperature: 1.300000
Total energy: -528.988550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.988550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.950590 (E_RNA)
where:
Base-Base interactions energy: -391.037
where: short stacking energy: -139.899
Base-Backbone interact. energy: 3.427
local terms energy: -142.340621
where:
bonds (distance) C4'-P energy: -28.700
bonds (distance) P-C4' energy: -28.486
flat angles C4'-P-C4' energy: -21.888
flat angles P-C4'-P energy: -21.842
tors. eta vs tors. theta energy: -41.424
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -486.967973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.967973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.313882 (E_RNA)
where:
Base-Base interactions energy: -371.270
where: short stacking energy: -136.495
Base-Backbone interact. energy: 2.034
local terms energy: -120.078122
where:
bonds (distance) C4'-P energy: -13.232
bonds (distance) P-C4' energy: -18.771
flat angles C4'-P-C4' energy: -26.073
flat angles P-C4'-P energy: -20.950
tors. eta vs tors. theta energy: -41.052
Dist. restrs. and SS energy: 2.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -636.600726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.600726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.836464 (E_RNA)
where:
Base-Base interactions energy: -462.815
where: short stacking energy: -179.272
Base-Backbone interact. energy: -0.124
local terms energy: -173.897825
where:
bonds (distance) C4'-P energy: -27.944
bonds (distance) P-C4' energy: -33.250
flat angles C4'-P-C4' energy: -35.920
flat angles P-C4'-P energy: -24.007
tors. eta vs tors. theta energy: -52.777
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -640.093506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.093506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.339890 (E_RNA)
where:
Base-Base interactions energy: -464.172
where: short stacking energy: -176.788
Base-Backbone interact. energy: -0.001
local terms energy: -177.332809
where:
bonds (distance) C4'-P energy: -30.604
bonds (distance) P-C4' energy: -30.990
flat angles C4'-P-C4' energy: -34.225
flat angles P-C4'-P energy: -28.900
tors. eta vs tors. theta energy: -52.615
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -626.435699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.435699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.683786 (E_RNA)
where:
Base-Base interactions energy: -466.892
where: short stacking energy: -182.986
Base-Backbone interact. energy: -0.575
local terms energy: -159.217095
where:
bonds (distance) C4'-P energy: -29.615
bonds (distance) P-C4' energy: -20.830
flat angles C4'-P-C4' energy: -31.769
flat angles P-C4'-P energy: -23.649
tors. eta vs tors. theta energy: -53.355
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -621.186619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.186619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.411754 (E_RNA)
where:
Base-Base interactions energy: -457.938
where: short stacking energy: -173.930
Base-Backbone interact. energy: -0.123
local terms energy: -163.350413
where:
bonds (distance) C4'-P energy: -25.981
bonds (distance) P-C4' energy: -26.196
flat angles C4'-P-C4' energy: -37.464
flat angles P-C4'-P energy: -22.750
tors. eta vs tors. theta energy: -50.961
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -569.159416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.159416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.669754 (E_RNA)
where:
Base-Base interactions energy: -422.926
where: short stacking energy: -156.525
Base-Backbone interact. energy: 1.538
local terms energy: -148.281933
where:
bonds (distance) C4'-P energy: -17.204
bonds (distance) P-C4' energy: -29.568
flat angles C4'-P-C4' energy: -33.571
flat angles P-C4'-P energy: -25.764
tors. eta vs tors. theta energy: -42.175
Dist. restrs. and SS energy: 0.510 (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: 9
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -568.325485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.325485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.721995 (E_RNA)
where:
Base-Base interactions energy: -428.646
where: short stacking energy: -156.022
Base-Backbone interact. energy: -0.354
local terms energy: -139.722344
where:
bonds (distance) C4'-P energy: -22.476
bonds (distance) P-C4' energy: -19.871
flat angles C4'-P-C4' energy: -33.070
flat angles P-C4'-P energy: -23.792
tors. eta vs tors. theta energy: -40.513
Dist. restrs. and SS energy: 0.397 (S_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: 424
Temperature: 1.200000
Total energy: -555.188571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.188571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.315014 (E_RNA)
where:
Base-Base interactions energy: -408.081
where: short stacking energy: -154.049
Base-Backbone interact. energy: 0.700
local terms energy: -149.934012
where:
bonds (distance) C4'-P energy: -27.950
bonds (distance) P-C4' energy: -27.537
flat angles C4'-P-C4' energy: -26.201
flat angles P-C4'-P energy: -24.283
tors. eta vs tors. theta energy: -43.963
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -549.804013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.804013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.875619 (E_RNA)
where:
Base-Base interactions energy: -406.458
where: short stacking energy: -150.808
Base-Backbone interact. energy: -0.114
local terms energy: -144.303517
where:
bonds (distance) C4'-P energy: -24.861
bonds (distance) P-C4' energy: -22.097
flat angles C4'-P-C4' energy: -34.308
flat angles P-C4'-P energy: -18.451
tors. eta vs tors. theta energy: -44.588
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -517.610315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.610315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.264149 (E_RNA)
where:
Base-Base interactions energy: -375.966
where: short stacking energy: -136.992
Base-Backbone interact. energy: -0.180
local terms energy: -145.119014
where:
bonds (distance) C4'-P energy: -24.159
bonds (distance) P-C4' energy: -23.070
flat angles C4'-P-C4' energy: -32.124
flat angles P-C4'-P energy: -21.585
tors. eta vs tors. theta energy: -44.181
Dist. restrs. and SS energy: 3.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -522.232885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.232885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.207397 (E_RNA)
where:
Base-Base interactions energy: -396.091
where: short stacking energy: -146.761
Base-Backbone interact. energy: 0.073
local terms energy: -128.190165
where:
bonds (distance) C4'-P energy: -18.556
bonds (distance) P-C4' energy: -19.608
flat angles C4'-P-C4' energy: -30.239
flat angles P-C4'-P energy: -20.490
tors. eta vs tors. theta energy: -39.297
Dist. restrs. and SS energy: 1.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -645.016349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.016349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.194288 (E_RNA)
where:
Base-Base interactions energy: -468.248
where: short stacking energy: -177.805
Base-Backbone interact. energy: -0.000
local terms energy: -177.909366
where:
bonds (distance) C4'-P energy: -28.792
bonds (distance) P-C4' energy: -29.125
flat angles C4'-P-C4' energy: -36.771
flat angles P-C4'-P energy: -29.753
tors. eta vs tors. theta energy: -53.469
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -631.608737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.608737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.811698 (E_RNA)
where:
Base-Base interactions energy: -462.432
where: short stacking energy: -174.530
Base-Backbone interact. energy: -0.009
local terms energy: -169.503178
where:
bonds (distance) C4'-P energy: -26.215
bonds (distance) P-C4' energy: -34.083
flat angles C4'-P-C4' energy: -32.009
flat angles P-C4'-P energy: -25.007
tors. eta vs tors. theta energy: -52.188
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -624.098094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.098094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.450738 (E_RNA)
where:
Base-Base interactions energy: -453.861
where: short stacking energy: -165.759
Base-Backbone interact. energy: -0.003
local terms energy: -171.019974
where:
bonds (distance) C4'-P energy: -27.999
bonds (distance) P-C4' energy: -31.446
flat angles C4'-P-C4' energy: -34.218
flat angles P-C4'-P energy: -23.120
tors. eta vs tors. theta energy: -54.238
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -617.642125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.642125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.056329 (E_RNA)
where:
Base-Base interactions energy: -451.421
where: short stacking energy: -176.698
Base-Backbone interact. energy: -0.013
local terms energy: -166.622455
where:
bonds (distance) C4'-P energy: -28.661
bonds (distance) P-C4' energy: -29.018
flat angles C4'-P-C4' energy: -32.321
flat angles P-C4'-P energy: -23.052
tors. eta vs tors. theta energy: -53.571
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -573.153596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.153596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.668363 (E_RNA)
where:
Base-Base interactions energy: -434.623
where: short stacking energy: -160.467
Base-Backbone interact. energy: 2.416
local terms energy: -141.461851
where:
bonds (distance) C4'-P energy: -26.858
bonds (distance) P-C4' energy: -24.313
flat angles C4'-P-C4' energy: -29.045
flat angles P-C4'-P energy: -23.537
tors. eta vs tors. theta energy: -37.708
Dist. restrs. and SS energy: 0.515 (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: 3
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -564.489749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.489749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.773617 (E_RNA)
where:
Base-Base interactions energy: -425.008
where: short stacking energy: -156.573
Base-Backbone interact. energy: -0.294
local terms energy: -140.967947
where:
bonds (distance) C4'-P energy: -24.183
bonds (distance) P-C4' energy: -18.289
flat angles C4'-P-C4' energy: -33.574
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -42.824
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -561.534694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.534694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.239227 (E_RNA)
where:
Base-Base interactions energy: -421.071
where: short stacking energy: -158.233
Base-Backbone interact. energy: 2.705
local terms energy: -143.873409
where:
bonds (distance) C4'-P energy: -25.998
bonds (distance) P-C4' energy: -25.421
flat angles C4'-P-C4' energy: -33.391
flat angles P-C4'-P energy: -16.519
tors. eta vs tors. theta energy: -42.545
Dist. restrs. and SS energy: 0.705 (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: 1
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -540.783834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.783834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.652526 (E_RNA)
where:
Base-Base interactions energy: -399.538
where: short stacking energy: -146.554
Base-Backbone interact. energy: 0.443
local terms energy: -142.557863
where:
bonds (distance) C4'-P energy: -22.932
bonds (distance) P-C4' energy: -23.419
flat angles C4'-P-C4' energy: -36.112
flat angles P-C4'-P energy: -20.426
tors. eta vs tors. theta energy: -39.670
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -542.216040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.216040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.228582 (E_RNA)
where:
Base-Base interactions energy: -415.743
where: short stacking energy: -157.213
Base-Backbone interact. energy: 0.503
local terms energy: -127.988324
where:
bonds (distance) C4'-P energy: -19.099
bonds (distance) P-C4' energy: -15.487
flat angles C4'-P-C4' energy: -33.450
flat angles P-C4'-P energy: -18.651
tors. eta vs tors. theta energy: -41.301
Dist. restrs. and SS energy: 1.013 (S_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: 425
Temperature: 1.350000
Total energy: -515.335684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.335684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.615584 (E_RNA)
where:
Base-Base interactions energy: -387.557
where: short stacking energy: -148.406
Base-Backbone interact. energy: 0.719
local terms energy: -129.777989
where:
bonds (distance) C4'-P energy: -16.557
bonds (distance) P-C4' energy: -26.983
flat angles C4'-P-C4' energy: -23.526
flat angles P-C4'-P energy: -23.007
tors. eta vs tors. theta energy: -39.704
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -648.921012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.921012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.169372 (E_RNA)
where:
Base-Base interactions energy: -470.160
where: short stacking energy: -181.512
Base-Backbone interact. energy: -0.241
local terms energy: -178.768469
where:
bonds (distance) C4'-P energy: -27.673
bonds (distance) P-C4' energy: -30.957
flat angles C4'-P-C4' energy: -35.085
flat angles P-C4'-P energy: -28.306
tors. eta vs tors. theta energy: -56.748
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -629.297753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.297753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.465291 (E_RNA)
where:
Base-Base interactions energy: -463.669
where: short stacking energy: -173.220
Base-Backbone interact. energy: -0.002
local terms energy: -165.793691
where:
bonds (distance) C4'-P energy: -28.811
bonds (distance) P-C4' energy: -28.160
flat angles C4'-P-C4' energy: -36.811
flat angles P-C4'-P energy: -20.108
tors. eta vs tors. theta energy: -51.904
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -623.726955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.726955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.835749 (E_RNA)
where:
Base-Base interactions energy: -466.258
where: short stacking energy: -180.494
Base-Backbone interact. energy: -0.001
local terms energy: -157.576925
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -29.119
flat angles P-C4'-P energy: -21.638
tors. eta vs tors. theta energy: -52.444
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -621.803137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.803137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.907607 (E_RNA)
where:
Base-Base interactions energy: -451.368
where: short stacking energy: -173.442
Base-Backbone interact. energy: -0.413
local terms energy: -171.764717
where:
bonds (distance) C4'-P energy: -24.547
bonds (distance) P-C4' energy: -29.599
flat angles C4'-P-C4' energy: -35.219
flat angles P-C4'-P energy: -28.756
tors. eta vs tors. theta energy: -53.644
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -567.789041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.789041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.442318 (E_RNA)
where:
Base-Base interactions energy: -428.370
where: short stacking energy: -160.840
Base-Backbone interact. energy: 0.352
local terms energy: -140.424180
where:
bonds (distance) C4'-P energy: -17.791
bonds (distance) P-C4' energy: -29.457
flat angles C4'-P-C4' energy: -27.622
flat angles P-C4'-P energy: -24.411
tors. eta vs tors. theta energy: -41.143
Dist. restrs. and SS energy: 0.653 (S_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: 426
Temperature: 1.150000
Total energy: -561.016488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.016488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.542532 (E_RNA)
where:
Base-Base interactions energy: -413.310
where: short stacking energy: -147.650
Base-Backbone interact. energy: 0.509
local terms energy: -149.840140
where:
bonds (distance) C4'-P energy: -27.173
bonds (distance) P-C4' energy: -26.028
flat angles C4'-P-C4' energy: -27.046
flat angles P-C4'-P energy: -26.089
tors. eta vs tors. theta energy: -43.504
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -551.497336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.497336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.458128 (E_RNA)
where:
Base-Base interactions energy: -407.109
where: short stacking energy: -146.030
Base-Backbone interact. energy: -1.365
local terms energy: -147.049406
where:
bonds (distance) C4'-P energy: -26.004
bonds (distance) P-C4' energy: -24.196
flat angles C4'-P-C4' energy: -31.948
flat angles P-C4'-P energy: -24.288
tors. eta vs tors. theta energy: -40.613
Dist. restrs. and SS energy: 2.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -558.207665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.207665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.254755 (E_RNA)
where:
Base-Base interactions energy: -411.526
where: short stacking energy: -152.646
Base-Backbone interact. energy: 3.385
local terms energy: -151.114098
where:
bonds (distance) C4'-P energy: -29.250
bonds (distance) P-C4' energy: -27.459
flat angles C4'-P-C4' energy: -28.778
flat angles P-C4'-P energy: -25.463
tors. eta vs tors. theta energy: -40.165
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -529.815127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.815127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.899615 (E_RNA)
where:
Base-Base interactions energy: -396.969
where: short stacking energy: -140.951
Base-Backbone interact. energy: 0.379
local terms energy: -134.310245
where:
bonds (distance) C4'-P energy: -30.226
bonds (distance) P-C4' energy: -23.201
flat angles C4'-P-C4' energy: -27.894
flat angles P-C4'-P energy: -13.682
tors. eta vs tors. theta energy: -39.307
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -528.720960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.720960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.642125 (E_RNA)
where:
Base-Base interactions energy: -402.283
where: short stacking energy: -148.904
Base-Backbone interact. energy: -0.920
local terms energy: -129.438649
where:
bonds (distance) C4'-P energy: -16.267
bonds (distance) P-C4' energy: -24.556
flat angles C4'-P-C4' energy: -28.898
flat angles P-C4'-P energy: -19.876
tors. eta vs tors. theta energy: -39.841
Dist. restrs. and SS energy: 3.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -641.347962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.347962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.400192 (E_RNA)
where:
Base-Base interactions energy: -469.709
where: short stacking energy: -177.970
Base-Backbone interact. energy: -0.279
local terms energy: -171.470851
where:
bonds (distance) C4'-P energy: -24.518
bonds (distance) P-C4' energy: -31.323
flat angles C4'-P-C4' energy: -34.887
flat angles P-C4'-P energy: -27.442
tors. eta vs tors. theta energy: -53.300
Dist. restrs. and SS energy: 0.052 (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: 4
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -639.056645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.056645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.445835 (E_RNA)
where:
Base-Base interactions energy: -471.837
where: short stacking energy: -183.528
Base-Backbone interact. energy: -0.001
local terms energy: -167.608447
where:
bonds (distance) C4'-P energy: -24.658
bonds (distance) P-C4' energy: -30.562
flat angles C4'-P-C4' energy: -34.098
flat angles P-C4'-P energy: -26.257
tors. eta vs tors. theta energy: -52.034
Dist. restrs. and SS energy: 0.389 (S_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: 427
Temperature: 1.000000
Total energy: -619.142785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.142785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.509250 (E_RNA)
where:
Base-Base interactions energy: -468.208
where: short stacking energy: -180.463
Base-Backbone interact. energy: -0.061
local terms energy: -151.240442
where:
bonds (distance) C4'-P energy: -27.943
bonds (distance) P-C4' energy: -23.722
flat angles C4'-P-C4' energy: -28.709
flat angles P-C4'-P energy: -19.568
tors. eta vs tors. theta energy: -51.299
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -622.923240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.923240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.972834 (E_RNA)
where:
Base-Base interactions energy: -453.168
where: short stacking energy: -172.488
Base-Backbone interact. energy: -0.158
local terms energy: -169.646568
where:
bonds (distance) C4'-P energy: -28.522
bonds (distance) P-C4' energy: -28.542
flat angles C4'-P-C4' energy: -36.409
flat angles P-C4'-P energy: -24.020
tors. eta vs tors. theta energy: -52.154
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -577.299494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.299494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.885156 (E_RNA)
where:
Base-Base interactions energy: -424.905
where: short stacking energy: -158.413
Base-Backbone interact. energy: 2.448
local terms energy: -155.428490
where:
bonds (distance) C4'-P energy: -28.903
bonds (distance) P-C4' energy: -28.291
flat angles C4'-P-C4' energy: -36.317
flat angles P-C4'-P energy: -21.971
tors. eta vs tors. theta energy: -39.946
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -567.031622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.031622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.588878 (E_RNA)
where:
Base-Base interactions energy: -431.000
where: short stacking energy: -155.603
Base-Backbone interact. energy: 0.619
local terms energy: -137.207696
where:
bonds (distance) C4'-P energy: -19.743
bonds (distance) P-C4' energy: -21.418
flat angles C4'-P-C4' energy: -30.413
flat angles P-C4'-P energy: -21.098
tors. eta vs tors. theta energy: -44.536
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -547.787814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.787814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.604467 (E_RNA)
where:
Base-Base interactions energy: -411.462
where: short stacking energy: -148.670
Base-Backbone interact. energy: 0.592
local terms energy: -137.734659
where:
bonds (distance) C4'-P energy: -21.080
bonds (distance) P-C4' energy: -23.830
flat angles C4'-P-C4' energy: -27.719
flat angles P-C4'-P energy: -24.407
tors. eta vs tors. theta energy: -40.699
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -527.444993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.444993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.208385 (E_RNA)
where:
Base-Base interactions energy: -401.403
where: short stacking energy: -146.294
Base-Backbone interact. energy: 2.177
local terms energy: -128.982110
where:
bonds (distance) C4'-P energy: -25.011
bonds (distance) P-C4' energy: -19.656
flat angles C4'-P-C4' energy: -28.716
flat angles P-C4'-P energy: -17.230
tors. eta vs tors. theta energy: -38.369
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -552.236252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.236252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.817647 (E_RNA)
where:
Base-Base interactions energy: -414.588
where: short stacking energy: -153.963
Base-Backbone interact. energy: -1.295
local terms energy: -136.934199
where:
bonds (distance) C4'-P energy: -20.603
bonds (distance) P-C4' energy: -26.861
flat angles C4'-P-C4' energy: -27.032
flat angles P-C4'-P energy: -21.259
tors. eta vs tors. theta energy: -41.178
Dist. restrs. and SS energy: 0.581 (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: 427
Temperature: 1.350000
Total energy: -533.548409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.548409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.896410 (E_RNA)
where:
Base-Base interactions energy: -401.681
where: short stacking energy: -148.698
Base-Backbone interact. energy: -0.149
local terms energy: -136.065882
where:
bonds (distance) C4'-P energy: -12.526
bonds (distance) P-C4' energy: -27.630
flat angles C4'-P-C4' energy: -31.784
flat angles P-C4'-P energy: -24.089
tors. eta vs tors. theta energy: -40.037
Dist. restrs. and SS energy: 4.348 (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: 8
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -638.075613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.075613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.214234 (E_RNA)
where:
Base-Base interactions energy: -459.944
where: short stacking energy: -174.442
Base-Backbone interact. energy: -0.970
local terms energy: -177.300255
where:
bonds (distance) C4'-P energy: -31.499
bonds (distance) P-C4' energy: -33.722
flat angles C4'-P-C4' energy: -32.103
flat angles P-C4'-P energy: -26.372
tors. eta vs tors. theta energy: -53.605
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -628.361697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.361697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.669684 (E_RNA)
where:
Base-Base interactions energy: -462.541
where: short stacking energy: -177.047
Base-Backbone interact. energy: -0.007
local terms energy: -166.122545
where:
bonds (distance) C4'-P energy: -30.579
bonds (distance) P-C4' energy: -29.996
flat angles C4'-P-C4' energy: -31.585
flat angles P-C4'-P energy: -21.547
tors. eta vs tors. theta energy: -52.415
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -628.473258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.473258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.677239 (E_RNA)
where:
Base-Base interactions energy: -468.072
where: short stacking energy: -178.455
Base-Backbone interact. energy: -0.025
local terms energy: -160.580643
where:
bonds (distance) C4'-P energy: -20.309
bonds (distance) P-C4' energy: -27.499
flat angles C4'-P-C4' energy: -34.111
flat angles P-C4'-P energy: -26.264
tors. eta vs tors. theta energy: -52.398
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -614.703587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.703587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.148884 (E_RNA)
where:
Base-Base interactions energy: -452.108
where: short stacking energy: -174.846
Base-Backbone interact. energy: -0.001
local terms energy: -163.040154
where:
bonds (distance) C4'-P energy: -25.818
bonds (distance) P-C4' energy: -33.990
flat angles C4'-P-C4' energy: -32.220
flat angles P-C4'-P energy: -21.954
tors. eta vs tors. theta energy: -49.058
Dist. restrs. and SS energy: 0.445 (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: 428
Temperature: 1.100000
Total energy: -581.165182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.165182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.620386 (E_RNA)
where:
Base-Base interactions energy: -433.418
where: short stacking energy: -160.739
Base-Backbone interact. energy: -0.266
local terms energy: -147.936241
where:
bonds (distance) C4'-P energy: -18.965
bonds (distance) P-C4' energy: -27.335
flat angles C4'-P-C4' energy: -35.176
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -41.723
Dist. restrs. and SS energy: 0.455 (S_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: 428
Temperature: 1.150000
Total energy: -564.646718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.646718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.386017 (E_RNA)
where:
Base-Base interactions energy: -417.639
where: short stacking energy: -154.328
Base-Backbone interact. energy: 2.603
local terms energy: -150.812364
where:
bonds (distance) C4'-P energy: -23.640
bonds (distance) P-C4' energy: -34.645
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -19.307
tors. eta vs tors. theta energy: -42.491
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -543.444467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.444467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.088372 (E_RNA)
where:
Base-Base interactions energy: -401.393
where: short stacking energy: -152.056
Base-Backbone interact. energy: 0.546
local terms energy: -144.241264
where:
bonds (distance) C4'-P energy: -27.047
bonds (distance) P-C4' energy: -26.465
flat angles C4'-P-C4' energy: -28.860
flat angles P-C4'-P energy: -22.852
tors. eta vs tors. theta energy: -39.017
Dist. restrs. and SS energy: 1.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -546.200688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.200688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.645439 (E_RNA)
where:
Base-Base interactions energy: -412.029
where: short stacking energy: -151.584
Base-Backbone interact. energy: -0.143
local terms energy: -134.473042
where:
bonds (distance) C4'-P energy: -19.539
bonds (distance) P-C4' energy: -22.652
flat angles C4'-P-C4' energy: -30.323
flat angles P-C4'-P energy: -21.625
tors. eta vs tors. theta energy: -40.335
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -552.718719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.718719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.199222 (E_RNA)
where:
Base-Base interactions energy: -408.230
where: short stacking energy: -154.983
Base-Backbone interact. energy: -0.685
local terms energy: -144.284287
where:
bonds (distance) C4'-P energy: -27.680
bonds (distance) P-C4' energy: -32.824
flat angles C4'-P-C4' energy: -27.249
flat angles P-C4'-P energy: -18.210
tors. eta vs tors. theta energy: -38.321
Dist. restrs. and SS energy: 0.481 (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: 7
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -538.046951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.046951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.564268 (E_RNA)
where:
Base-Base interactions energy: -401.532
where: short stacking energy: -142.340
Base-Backbone interact. energy: 1.245
local terms energy: -139.276946
where:
bonds (distance) C4'-P energy: -20.655
bonds (distance) P-C4' energy: -26.571
flat angles C4'-P-C4' energy: -30.717
flat angles P-C4'-P energy: -20.835
tors. eta vs tors. theta energy: -40.498
Dist. restrs. and SS energy: 1.517 (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: 8
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -639.474794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.474794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.887308 (E_RNA)
where:
Base-Base interactions energy: -464.157
where: short stacking energy: -177.897
Base-Backbone interact. energy: -0.001
local terms energy: -175.728390
where:
bonds (distance) C4'-P energy: -26.180
bonds (distance) P-C4' energy: -29.905
flat angles C4'-P-C4' energy: -36.168
flat angles P-C4'-P energy: -30.544
tors. eta vs tors. theta energy: -52.931
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -636.913428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.913428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.084535 (E_RNA)
where:
Base-Base interactions energy: -467.721
where: short stacking energy: -178.210
Base-Backbone interact. energy: -0.239
local terms energy: -170.282671
where:
bonds (distance) C4'-P energy: -29.386
bonds (distance) P-C4' energy: -26.293
flat angles C4'-P-C4' energy: -34.342
flat angles P-C4'-P energy: -26.237
tors. eta vs tors. theta energy: -54.025
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -624.774874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.774874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.820498 (E_RNA)
where:
Base-Base interactions energy: -465.936
where: short stacking energy: -177.504
Base-Backbone interact. energy: -0.264
local terms energy: -158.620279
where:
bonds (distance) C4'-P energy: -21.214
bonds (distance) P-C4' energy: -31.301
flat angles C4'-P-C4' energy: -33.569
flat angles P-C4'-P energy: -22.512
tors. eta vs tors. theta energy: -50.024
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -617.764806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.764806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.930312 (E_RNA)
where:
Base-Base interactions energy: -458.049
where: short stacking energy: -176.536
Base-Backbone interact. energy: -0.002
local terms energy: -159.878605
where:
bonds (distance) C4'-P energy: -21.249
bonds (distance) P-C4' energy: -25.800
flat angles C4'-P-C4' energy: -35.048
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -53.804
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -577.047378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.047378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.365778 (E_RNA)
where:
Base-Base interactions energy: -428.293
where: short stacking energy: -156.820
Base-Backbone interact. energy: -0.772
local terms energy: -148.300969
where:
bonds (distance) C4'-P energy: -23.701
bonds (distance) P-C4' energy: -26.261
flat angles C4'-P-C4' energy: -35.132
flat angles P-C4'-P energy: -20.942
tors. eta vs tors. theta energy: -42.265
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -555.200961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.200961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.592819 (E_RNA)
where:
Base-Base interactions energy: -412.943
where: short stacking energy: -155.586
Base-Backbone interact. energy: 0.893
local terms energy: -145.543187
where:
bonds (distance) C4'-P energy: -28.370
bonds (distance) P-C4' energy: -25.688
flat angles C4'-P-C4' energy: -32.522
flat angles P-C4'-P energy: -20.253
tors. eta vs tors. theta energy: -38.710
Dist. restrs. and SS energy: 2.392 (S_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: 429
Temperature: 1.200000
Total energy: -560.064715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.064715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.398464 (E_RNA)
where:
Base-Base interactions energy: -402.632
where: short stacking energy: -147.454
Base-Backbone interact. energy: -0.402
local terms energy: -158.364574
where:
bonds (distance) C4'-P energy: -30.543
bonds (distance) P-C4' energy: -27.234
flat angles C4'-P-C4' energy: -33.288
flat angles P-C4'-P energy: -23.334
tors. eta vs tors. theta energy: -43.966
Dist. restrs. and SS energy: 1.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -562.326508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.326508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.025772 (E_RNA)
where:
Base-Base interactions energy: -427.861
where: short stacking energy: -161.756
Base-Backbone interact. energy: 1.979
local terms energy: -137.143315
where:
bonds (distance) C4'-P energy: -15.914
bonds (distance) P-C4' energy: -29.292
flat angles C4'-P-C4' energy: -36.006
flat angles P-C4'-P energy: -12.066
tors. eta vs tors. theta energy: -43.864
Dist. restrs. and SS energy: 0.699 (S_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: 429
Temperature: 1.300000
Total energy: -530.109041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.109041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.826938 (E_RNA)
where:
Base-Base interactions energy: -397.264
where: short stacking energy: -143.702
Base-Backbone interact. energy: 2.214
local terms energy: -137.275081
where:
bonds (distance) C4'-P energy: -23.439
bonds (distance) P-C4' energy: -27.208
flat angles C4'-P-C4' energy: -31.173
flat angles P-C4'-P energy: -13.435
tors. eta vs tors. theta energy: -42.019
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -534.561228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.561228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.474642 (E_RNA)
where:
Base-Base interactions energy: -404.322
where: short stacking energy: -147.820
Base-Backbone interact. energy: 3.329
local terms energy: -134.481679
where:
bonds (distance) C4'-P energy: -16.395
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -33.695
flat angles P-C4'-P energy: -25.350
tors. eta vs tors. theta energy: -41.106
Dist. restrs. and SS energy: 0.913 (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: 5
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -636.439234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.439234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.816505 (E_RNA)
where:
Base-Base interactions energy: -469.043
where: short stacking energy: -181.411
Base-Backbone interact. energy: -0.000
local terms energy: -168.347968
where:
bonds (distance) C4'-P energy: -30.187
bonds (distance) P-C4' energy: -27.901
flat angles C4'-P-C4' energy: -31.189
flat angles P-C4'-P energy: -25.529
tors. eta vs tors. theta energy: -53.542
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -638.498133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.498133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.764008 (E_RNA)
where:
Base-Base interactions energy: -472.414
where: short stacking energy: -179.363
Base-Backbone interact. energy: -0.000
local terms energy: -166.349286
where:
bonds (distance) C4'-P energy: -26.829
bonds (distance) P-C4' energy: -25.242
flat angles C4'-P-C4' energy: -34.640
flat angles P-C4'-P energy: -26.500
tors. eta vs tors. theta energy: -53.138
Dist. restrs. and SS energy: 0.266 (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: 2
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -617.262219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.262219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.387607 (E_RNA)
where:
Base-Base interactions energy: -456.445
where: short stacking energy: -169.943
Base-Backbone interact. energy: -0.000
local terms energy: -160.942058
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -28.276
flat angles C4'-P-C4' energy: -31.360
flat angles P-C4'-P energy: -23.777
tors. eta vs tors. theta energy: -53.044
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -617.236718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.236718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.490199 (E_RNA)
where:
Base-Base interactions energy: -452.435
where: short stacking energy: -175.605
Base-Backbone interact. energy: -0.000
local terms energy: -165.054918
where:
bonds (distance) C4'-P energy: -30.079
bonds (distance) P-C4' energy: -30.275
flat angles C4'-P-C4' energy: -29.572
flat angles P-C4'-P energy: -21.983
tors. eta vs tors. theta energy: -53.146
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -581.815661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.815661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.396878 (E_RNA)
where:
Base-Base interactions energy: -437.075
where: short stacking energy: -160.688
Base-Backbone interact. energy: -0.107
local terms energy: -146.255119
where:
bonds (distance) C4'-P energy: -21.880
bonds (distance) P-C4' energy: -26.606
flat angles C4'-P-C4' energy: -32.954
flat angles P-C4'-P energy: -24.209
tors. eta vs tors. theta energy: -40.605
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -573.941517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.941517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.462188 (E_RNA)
where:
Base-Base interactions energy: -422.083
where: short stacking energy: -161.220
Base-Backbone interact. energy: -0.890
local terms energy: -151.489466
where:
bonds (distance) C4'-P energy: -31.965
bonds (distance) P-C4' energy: -23.963
flat angles C4'-P-C4' energy: -35.064
flat angles P-C4'-P energy: -18.673
tors. eta vs tors. theta energy: -41.824
Dist. restrs. and SS energy: 0.521 (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: 9
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -567.331124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.331124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.608786 (E_RNA)
where:
Base-Base interactions energy: -424.512
where: short stacking energy: -158.813
Base-Backbone interact. energy: -1.259
local terms energy: -141.837501
where:
bonds (distance) C4'-P energy: -19.003
bonds (distance) P-C4' energy: -29.325
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -19.170
tors. eta vs tors. theta energy: -42.621
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -561.411909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.411909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.948982 (E_RNA)
where:
Base-Base interactions energy: -424.474
where: short stacking energy: -159.276
Base-Backbone interact. energy: 2.770
local terms energy: -141.310658
where:
bonds (distance) C4'-P energy: -26.021
bonds (distance) P-C4' energy: -25.613
flat angles C4'-P-C4' energy: -27.866
flat angles P-C4'-P energy: -18.627
tors. eta vs tors. theta energy: -43.184
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -550.257230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.257230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.913439 (E_RNA)
where:
Base-Base interactions energy: -409.359
where: short stacking energy: -149.489
Base-Backbone interact. energy: 0.672
local terms energy: -145.226814
where:
bonds (distance) C4'-P energy: -24.440
bonds (distance) P-C4' energy: -28.030
flat angles C4'-P-C4' energy: -30.058
flat angles P-C4'-P energy: -19.097
tors. eta vs tors. theta energy: -43.603
Dist. restrs. and SS energy: 3.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -531.258097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.258097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.396803 (E_RNA)
where:
Base-Base interactions energy: -397.072
where: short stacking energy: -148.755
Base-Backbone interact. energy: -0.268
local terms energy: -136.911982
where:
bonds (distance) C4'-P energy: -24.568
bonds (distance) P-C4' energy: -22.444
flat angles C4'-P-C4' energy: -29.601
flat angles P-C4'-P energy: -21.161
tors. eta vs tors. theta energy: -39.139
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -637.032106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.032106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.433306 (E_RNA)
where:
Base-Base interactions energy: -464.158
where: short stacking energy: -178.767
Base-Backbone interact. energy: -0.010
local terms energy: -173.694352
where:
bonds (distance) C4'-P energy: -29.545
bonds (distance) P-C4' energy: -31.099
flat angles C4'-P-C4' energy: -34.831
flat angles P-C4'-P energy: -25.370
tors. eta vs tors. theta energy: -52.849
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -637.249195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.249195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.475880 (E_RNA)
where:
Base-Base interactions energy: -459.354
where: short stacking energy: -176.482
Base-Backbone interact. energy: -0.219
local terms energy: -178.442752
where:
bonds (distance) C4'-P energy: -33.697
bonds (distance) P-C4' energy: -32.693
flat angles C4'-P-C4' energy: -36.249
flat angles P-C4'-P energy: -21.895
tors. eta vs tors. theta energy: -53.909
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -627.145122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.145122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.527680 (E_RNA)
where:
Base-Base interactions energy: -459.611
where: short stacking energy: -175.207
Base-Backbone interact. energy: -0.001
local terms energy: -168.106302
where:
bonds (distance) C4'-P energy: -26.464
bonds (distance) P-C4' energy: -28.982
flat angles C4'-P-C4' energy: -35.856
flat angles P-C4'-P energy: -25.936
tors. eta vs tors. theta energy: -50.868
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -623.066491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.066491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.669620 (E_RNA)
where:
Base-Base interactions energy: -454.721
where: short stacking energy: -173.406
Base-Backbone interact. energy: -0.001
local terms energy: -169.026467
where:
bonds (distance) C4'-P energy: -31.510
bonds (distance) P-C4' energy: -31.083
flat angles C4'-P-C4' energy: -31.369
flat angles P-C4'-P energy: -22.204
tors. eta vs tors. theta energy: -52.860
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -562.330710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.330710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.252027 (E_RNA)
where:
Base-Base interactions energy: -421.014
where: short stacking energy: -153.450
Base-Backbone interact. energy: 3.123
local terms energy: -145.360741
where:
bonds (distance) C4'-P energy: -25.266
bonds (distance) P-C4' energy: -26.833
flat angles C4'-P-C4' energy: -26.853
flat angles P-C4'-P energy: -23.191
tors. eta vs tors. theta energy: -43.218
Dist. restrs. and SS energy: 0.921 (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: 9
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -580.861611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.861611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.087213 (E_RNA)
where:
Base-Base interactions energy: -426.262
where: short stacking energy: -157.097
Base-Backbone interact. energy: 3.244
local terms energy: -158.069497
where:
bonds (distance) C4'-P energy: -27.008
bonds (distance) P-C4' energy: -30.884
flat angles C4'-P-C4' energy: -33.224
flat angles P-C4'-P energy: -24.507
tors. eta vs tors. theta energy: -42.446
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -567.796702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.796702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.874350 (E_RNA)
where:
Base-Base interactions energy: -426.114
where: short stacking energy: -159.772
Base-Backbone interact. energy: -0.294
local terms energy: -142.466295
where:
bonds (distance) C4'-P energy: -20.539
bonds (distance) P-C4' energy: -29.497
flat angles C4'-P-C4' energy: -30.751
flat angles P-C4'-P energy: -21.773
tors. eta vs tors. theta energy: -39.906
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -557.080246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.080246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.706698 (E_RNA)
where:
Base-Base interactions energy: -408.350
where: short stacking energy: -152.090
Base-Backbone interact. energy: 0.113
local terms energy: -149.469931
where:
bonds (distance) C4'-P energy: -26.608
bonds (distance) P-C4' energy: -30.961
flat angles C4'-P-C4' energy: -28.476
flat angles P-C4'-P energy: -20.381
tors. eta vs tors. theta energy: -43.045
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -548.637196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.637196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.220532 (E_RNA)
where:
Base-Base interactions energy: -419.385
where: short stacking energy: -159.594
Base-Backbone interact. energy: 0.806
local terms energy: -130.641741
where:
bonds (distance) C4'-P energy: -24.936
bonds (distance) P-C4' energy: -12.070
flat angles C4'-P-C4' energy: -29.830
flat angles P-C4'-P energy: -18.364
tors. eta vs tors. theta energy: -45.441
Dist. restrs. and SS energy: 0.583 (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: 1
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -522.318369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.318369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.095640 (E_RNA)
where:
Base-Base interactions energy: -390.485
where: short stacking energy: -135.856
Base-Backbone interact. energy: 0.695
local terms energy: -135.305285
where:
bonds (distance) C4'-P energy: -24.072
bonds (distance) P-C4' energy: -20.967
flat angles C4'-P-C4' energy: -29.480
flat angles P-C4'-P energy: -20.598
tors. eta vs tors. theta energy: -40.188
Dist. restrs. and SS energy: 2.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -639.650261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.650261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.704484 (E_RNA)
where:
Base-Base interactions energy: -459.902
where: short stacking energy: -175.262
Base-Backbone interact. energy: -0.001
local terms energy: -179.802332
where:
bonds (distance) C4'-P energy: -27.263
bonds (distance) P-C4' energy: -33.380
flat angles C4'-P-C4' energy: -37.867
flat angles P-C4'-P energy: -28.447
tors. eta vs tors. theta energy: -52.845
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -633.521648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.521648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.645387 (E_RNA)
where:
Base-Base interactions energy: -467.432
where: short stacking energy: -179.887
Base-Backbone interact. energy: -0.001
local terms energy: -166.212571
where:
bonds (distance) C4'-P energy: -26.525
bonds (distance) P-C4' energy: -27.469
flat angles C4'-P-C4' energy: -33.995
flat angles P-C4'-P energy: -24.358
tors. eta vs tors. theta energy: -53.865
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -629.614704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.614704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.921557 (E_RNA)
where:
Base-Base interactions energy: -453.696
where: short stacking energy: -175.257
Base-Backbone interact. energy: -0.001
local terms energy: -176.225126
where:
bonds (distance) C4'-P energy: -33.933
bonds (distance) P-C4' energy: -27.980
flat angles C4'-P-C4' energy: -33.960
flat angles P-C4'-P energy: -27.459
tors. eta vs tors. theta energy: -52.893
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -614.979206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.979206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.474809 (E_RNA)
where:
Base-Base interactions energy: -457.182
where: short stacking energy: -177.150
Base-Backbone interact. energy: -0.336
local terms energy: -158.176524
where:
bonds (distance) C4'-P energy: -22.867
bonds (distance) P-C4' energy: -26.434
flat angles C4'-P-C4' energy: -31.696
flat angles P-C4'-P energy: -23.193
tors. eta vs tors. theta energy: -53.986
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -570.988038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.988038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.452953 (E_RNA)
where:
Base-Base interactions energy: -418.424
where: short stacking energy: -150.344
Base-Backbone interact. energy: -0.317
local terms energy: -152.711424
where:
bonds (distance) C4'-P energy: -31.172
bonds (distance) P-C4' energy: -26.074
flat angles C4'-P-C4' energy: -29.277
flat angles P-C4'-P energy: -24.177
tors. eta vs tors. theta energy: -42.011
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -580.475772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.475772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.693633 (E_RNA)
where:
Base-Base interactions energy: -432.002
where: short stacking energy: -153.459
Base-Backbone interact. energy: -0.468
local terms energy: -148.223788
where:
bonds (distance) C4'-P energy: -27.745
bonds (distance) P-C4' energy: -23.946
flat angles C4'-P-C4' energy: -29.943
flat angles P-C4'-P energy: -22.504
tors. eta vs tors. theta energy: -44.087
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -571.472199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.472199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.535144 (E_RNA)
where:
Base-Base interactions energy: -425.808
where: short stacking energy: -161.906
Base-Backbone interact. energy: -0.303
local terms energy: -146.424348
where:
bonds (distance) C4'-P energy: -19.845
bonds (distance) P-C4' energy: -31.893
flat angles C4'-P-C4' energy: -30.150
flat angles P-C4'-P energy: -24.361
tors. eta vs tors. theta energy: -40.176
Dist. restrs. and SS energy: 1.063 (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: 432
Temperature: 1.250000
Total energy: -543.328727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.328727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.048121 (E_RNA)
where:
Base-Base interactions energy: -409.607
where: short stacking energy: -151.691
Base-Backbone interact. energy: 0.482
local terms energy: -134.922791
where:
bonds (distance) C4'-P energy: -22.586
bonds (distance) P-C4' energy: -27.780
flat angles C4'-P-C4' energy: -27.633
flat angles P-C4'-P energy: -16.632
tors. eta vs tors. theta energy: -40.291
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -558.681993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.681993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.710064 (E_RNA)
where:
Base-Base interactions energy: -422.247
where: short stacking energy: -158.163
Base-Backbone interact. energy: 1.470
local terms energy: -139.543574
where:
bonds (distance) C4'-P energy: -15.841
bonds (distance) P-C4' energy: -22.708
flat angles C4'-P-C4' energy: -32.336
flat angles P-C4'-P energy: -23.537
tors. eta vs tors. theta energy: -45.122
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -543.164463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.164463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.628337 (E_RNA)
where:
Base-Base interactions energy: -404.201
where: short stacking energy: -151.572
Base-Backbone interact. energy: 0.249
local terms energy: -143.676683
where:
bonds (distance) C4'-P energy: -23.145
bonds (distance) P-C4' energy: -26.583
flat angles C4'-P-C4' energy: -27.736
flat angles P-C4'-P energy: -23.263
tors. eta vs tors. theta energy: -42.949
Dist. restrs. and SS energy: 4.464 (S_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: 433
Temperature: 0.900000
Total energy: -647.179731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.179731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.475187 (E_RNA)
where:
Base-Base interactions energy: -463.543
where: short stacking energy: -174.701
Base-Backbone interact. energy: -0.122
local terms energy: -183.976430
where:
bonds (distance) C4'-P energy: -33.864
bonds (distance) P-C4' energy: -28.985
flat angles C4'-P-C4' energy: -36.878
flat angles P-C4'-P energy: -30.543
tors. eta vs tors. theta energy: -53.708
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -634.860454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.860454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.072357 (E_RNA)
where:
Base-Base interactions energy: -459.397
where: short stacking energy: -176.265
Base-Backbone interact. energy: -0.001
local terms energy: -175.674829
where:
bonds (distance) C4'-P energy: -28.555
bonds (distance) P-C4' energy: -28.620
flat angles C4'-P-C4' energy: -37.088
flat angles P-C4'-P energy: -28.068
tors. eta vs tors. theta energy: -53.344
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -631.150086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.150086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.449470 (E_RNA)
where:
Base-Base interactions energy: -469.192
where: short stacking energy: -177.790
Base-Backbone interact. energy: -0.000
local terms energy: -162.257074
where:
bonds (distance) C4'-P energy: -21.748
bonds (distance) P-C4' energy: -28.664
flat angles C4'-P-C4' energy: -33.990
flat angles P-C4'-P energy: -26.517
tors. eta vs tors. theta energy: -51.338
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -636.878461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.878461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.248527 (E_RNA)
where:
Base-Base interactions energy: -468.545
where: short stacking energy: -178.951
Base-Backbone interact. energy: -0.124
local terms energy: -168.579413
where:
bonds (distance) C4'-P energy: -24.089
bonds (distance) P-C4' energy: -27.969
flat angles C4'-P-C4' energy: -35.798
flat angles P-C4'-P energy: -25.342
tors. eta vs tors. theta energy: -55.382
Dist. restrs. and SS energy: 0.370 (S_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: 433
Temperature: 1.100000
Total energy: -579.419215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.419215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.922244 (E_RNA)
where:
Base-Base interactions energy: -440.561
where: short stacking energy: -167.293
Base-Backbone interact. energy: 2.710
local terms energy: -142.071644
where:
bonds (distance) C4'-P energy: -23.731
bonds (distance) P-C4' energy: -24.713
flat angles C4'-P-C4' energy: -30.913
flat angles P-C4'-P energy: -20.416
tors. eta vs tors. theta energy: -42.299
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -576.453792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.453792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.734917 (E_RNA)
where:
Base-Base interactions energy: -427.482
where: short stacking energy: -152.512
Base-Backbone interact. energy: 3.742
local terms energy: -152.994043
where:
bonds (distance) C4'-P energy: -25.727
bonds (distance) P-C4' energy: -30.884
flat angles C4'-P-C4' energy: -26.253
flat angles P-C4'-P energy: -26.633
tors. eta vs tors. theta energy: -43.497
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -566.327178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.327178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.117472 (E_RNA)
where:
Base-Base interactions energy: -428.982
where: short stacking energy: -167.824
Base-Backbone interact. energy: 3.056
local terms energy: -141.190667
where:
bonds (distance) C4'-P energy: -20.887
bonds (distance) P-C4' energy: -28.772
flat angles C4'-P-C4' energy: -28.292
flat angles P-C4'-P energy: -20.761
tors. eta vs tors. theta energy: -42.479
Dist. restrs. and SS energy: 0.790 (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: 3
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -562.273156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.273156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.852237 (E_RNA)
where:
Base-Base interactions energy: -402.331
where: short stacking energy: -149.617
Base-Backbone interact. energy: -0.630
local terms energy: -159.890883
where:
bonds (distance) C4'-P energy: -23.662
bonds (distance) P-C4' energy: -31.914
flat angles C4'-P-C4' energy: -32.166
flat angles P-C4'-P energy: -27.730
tors. eta vs tors. theta energy: -44.419
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -538.439110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.439110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.128078 (E_RNA)
where:
Base-Base interactions energy: -396.374
where: short stacking energy: -145.385
Base-Backbone interact. energy: -0.385
local terms energy: -144.369442
where:
bonds (distance) C4'-P energy: -27.159
bonds (distance) P-C4' energy: -25.574
flat angles C4'-P-C4' energy: -30.657
flat angles P-C4'-P energy: -21.991
tors. eta vs tors. theta energy: -38.989
Dist. restrs. and SS energy: 2.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -523.495735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.495735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.798059 (E_RNA)
where:
Base-Base interactions energy: -394.622
where: short stacking energy: -140.113
Base-Backbone interact. energy: 3.783
local terms energy: -132.959339
where:
bonds (distance) C4'-P energy: -26.063
bonds (distance) P-C4' energy: -22.825
flat angles C4'-P-C4' energy: -25.312
flat angles P-C4'-P energy: -18.854
tors. eta vs tors. theta energy: -39.905
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -632.712996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.712996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.031601 (E_RNA)
where:
Base-Base interactions energy: -455.751
where: short stacking energy: -177.422
Base-Backbone interact. energy: -0.488
local terms energy: -176.792810
where:
bonds (distance) C4'-P energy: -26.219
bonds (distance) P-C4' energy: -34.295
flat angles C4'-P-C4' energy: -35.892
flat angles P-C4'-P energy: -26.439
tors. eta vs tors. theta energy: -53.947
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -637.860399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.860399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.998197 (E_RNA)
where:
Base-Base interactions energy: -468.977
where: short stacking energy: -179.042
Base-Backbone interact. energy: -0.047
local terms energy: -168.973485
where:
bonds (distance) C4'-P energy: -27.577
bonds (distance) P-C4' energy: -25.957
flat angles C4'-P-C4' energy: -34.583
flat angles P-C4'-P energy: -26.061
tors. eta vs tors. theta energy: -54.795
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -626.013878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.013878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.154119 (E_RNA)
where:
Base-Base interactions energy: -462.561
where: short stacking energy: -177.285
Base-Backbone interact. energy: -0.003
local terms energy: -163.590777
where:
bonds (distance) C4'-P energy: -31.846
bonds (distance) P-C4' energy: -25.286
flat angles C4'-P-C4' energy: -31.646
flat angles P-C4'-P energy: -22.298
tors. eta vs tors. theta energy: -52.515
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -620.751883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.751883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.939280 (E_RNA)
where:
Base-Base interactions energy: -456.686
where: short stacking energy: -175.678
Base-Backbone interact. energy: -0.031
local terms energy: -165.693423
where:
bonds (distance) C4'-P energy: -31.150
bonds (distance) P-C4' energy: -30.050
flat angles C4'-P-C4' energy: -28.294
flat angles P-C4'-P energy: -23.504
tors. eta vs tors. theta energy: -52.696
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -580.775662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.775662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.141182 (E_RNA)
where:
Base-Base interactions energy: -433.636
where: short stacking energy: -160.138
Base-Backbone interact. energy: 0.561
local terms energy: -148.065482
where:
bonds (distance) C4'-P energy: -24.734
bonds (distance) P-C4' energy: -29.382
flat angles C4'-P-C4' energy: -29.904
flat angles P-C4'-P energy: -20.377
tors. eta vs tors. theta energy: -43.670
Dist. restrs. and SS energy: 0.366 (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: 10
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -569.251028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.251028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.721277 (E_RNA)
where:
Base-Base interactions energy: -434.359
where: short stacking energy: -157.446
Base-Backbone interact. energy: 2.333
local terms energy: -137.695444
where:
bonds (distance) C4'-P energy: -21.156
bonds (distance) P-C4' energy: -23.133
flat angles C4'-P-C4' energy: -30.946
flat angles P-C4'-P energy: -19.575
tors. eta vs tors. theta energy: -42.886
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -547.005134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.005134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.764460 (E_RNA)
where:
Base-Base interactions energy: -410.872
where: short stacking energy: -152.551
Base-Backbone interact. energy: 3.832
local terms energy: -141.725089
where:
bonds (distance) C4'-P energy: -21.933
bonds (distance) P-C4' energy: -26.091
flat angles C4'-P-C4' energy: -32.643
flat angles P-C4'-P energy: -21.262
tors. eta vs tors. theta energy: -39.796
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -536.306643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.306643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.135556 (E_RNA)
where:
Base-Base interactions energy: -412.316
where: short stacking energy: -155.085
Base-Backbone interact. energy: 3.254
local terms energy: -128.073385
where:
bonds (distance) C4'-P energy: -17.677
bonds (distance) P-C4' energy: -23.354
flat angles C4'-P-C4' energy: -30.125
flat angles P-C4'-P energy: -17.724
tors. eta vs tors. theta energy: -39.195
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -556.850393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.850393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.041027 (E_RNA)
where:
Base-Base interactions energy: -412.297
where: short stacking energy: -147.390
Base-Backbone interact. energy: -1.282
local terms energy: -143.461898
where:
bonds (distance) C4'-P energy: -26.960
bonds (distance) P-C4' energy: -23.983
flat angles C4'-P-C4' energy: -28.082
flat angles P-C4'-P energy: -20.161
tors. eta vs tors. theta energy: -44.277
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -519.016269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.016269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.122314 (E_RNA)
where:
Base-Base interactions energy: -391.545
where: short stacking energy: -144.867
Base-Backbone interact. energy: 0.300
local terms energy: -130.246380
where:
bonds (distance) C4'-P energy: -18.211
bonds (distance) P-C4' energy: -16.398
flat angles C4'-P-C4' energy: -29.817
flat angles P-C4'-P energy: -23.845
tors. eta vs tors. theta energy: -41.974
Dist. restrs. and SS energy: 1.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -639.087877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.087877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.258806 (E_RNA)
where:
Base-Base interactions energy: -471.076
where: short stacking energy: -178.803
Base-Backbone interact. energy: -0.041
local terms energy: -168.141584
where:
bonds (distance) C4'-P energy: -30.066
bonds (distance) P-C4' energy: -26.343
flat angles C4'-P-C4' energy: -34.992
flat angles P-C4'-P energy: -25.312
tors. eta vs tors. theta energy: -51.428
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -632.841722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.841722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.931128 (E_RNA)
where:
Base-Base interactions energy: -469.297
where: short stacking energy: -180.260
Base-Backbone interact. energy: -0.041
local terms energy: -163.592649
where:
bonds (distance) C4'-P energy: -21.712
bonds (distance) P-C4' energy: -25.551
flat angles C4'-P-C4' energy: -35.048
flat angles P-C4'-P energy: -29.134
tors. eta vs tors. theta energy: -52.147
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -631.851694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.851694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.989201 (E_RNA)
where:
Base-Base interactions energy: -464.880
where: short stacking energy: -177.791
Base-Backbone interact. energy: -0.128
local terms energy: -168.024131
where:
bonds (distance) C4'-P energy: -29.120
bonds (distance) P-C4' energy: -29.607
flat angles C4'-P-C4' energy: -31.549
flat angles P-C4'-P energy: -24.459
tors. eta vs tors. theta energy: -53.290
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -619.003922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.003922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.229888 (E_RNA)
where:
Base-Base interactions energy: -458.447
where: short stacking energy: -176.452
Base-Backbone interact. energy: -0.124
local terms energy: -160.659205
where:
bonds (distance) C4'-P energy: -27.270
bonds (distance) P-C4' energy: -24.998
flat angles C4'-P-C4' energy: -31.940
flat angles P-C4'-P energy: -24.332
tors. eta vs tors. theta energy: -52.119
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -587.077165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.077165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.509045 (E_RNA)
where:
Base-Base interactions energy: -438.576
where: short stacking energy: -159.938
Base-Backbone interact. energy: 2.444
local terms energy: -151.377432
where:
bonds (distance) C4'-P energy: -26.190
bonds (distance) P-C4' energy: -28.939
flat angles C4'-P-C4' energy: -31.633
flat angles P-C4'-P energy: -23.214
tors. eta vs tors. theta energy: -41.400
Dist. restrs. and SS energy: 0.432 (S_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: 435
Temperature: 1.150000
Total energy: -573.344036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.344036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.893482 (E_RNA)
where:
Base-Base interactions energy: -425.669
where: short stacking energy: -155.777
Base-Backbone interact. energy: 1.243
local terms energy: -149.467618
where:
bonds (distance) C4'-P energy: -29.782
bonds (distance) P-C4' energy: -32.705
flat angles C4'-P-C4' energy: -28.410
flat angles P-C4'-P energy: -19.820
tors. eta vs tors. theta energy: -38.750
Dist. restrs. and SS energy: 0.549 (S_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: 435
Temperature: 1.200000
Total energy: -543.526925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.526925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.971740 (E_RNA)
where:
Base-Base interactions energy: -410.286
where: short stacking energy: -144.495
Base-Backbone interact. energy: 0.340
local terms energy: -134.025694
where:
bonds (distance) C4'-P energy: -18.482
bonds (distance) P-C4' energy: -23.004
flat angles C4'-P-C4' energy: -25.619
flat angles P-C4'-P energy: -26.271
tors. eta vs tors. theta energy: -40.649
Dist. restrs. and SS energy: 0.445 (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: 7
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -543.832276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.832276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.403382 (E_RNA)
where:
Base-Base interactions energy: -403.049
where: short stacking energy: -148.352
Base-Backbone interact. energy: 1.047
local terms energy: -142.400933
where:
bonds (distance) C4'-P energy: -25.140
bonds (distance) P-C4' energy: -18.705
flat angles C4'-P-C4' energy: -31.334
flat angles P-C4'-P energy: -24.121
tors. eta vs tors. theta energy: -43.102
Dist. restrs. and SS energy: 0.571 (S_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: 435
Temperature: 1.300000
Total energy: -559.295311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.295311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.954655 (E_RNA)
where:
Base-Base interactions energy: -417.403
where: short stacking energy: -147.996
Base-Backbone interact. energy: -0.396
local terms energy: -142.155549
where:
bonds (distance) C4'-P energy: -21.670
bonds (distance) P-C4' energy: -24.785
flat angles C4'-P-C4' energy: -31.882
flat angles P-C4'-P energy: -18.465
tors. eta vs tors. theta energy: -45.354
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -521.344634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.344634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.652037 (E_RNA)
where:
Base-Base interactions energy: -387.318
where: short stacking energy: -142.626
Base-Backbone interact. energy: 0.010
local terms energy: -135.344269
where:
bonds (distance) C4'-P energy: -22.813
bonds (distance) P-C4' energy: -24.137
flat angles C4'-P-C4' energy: -28.319
flat angles P-C4'-P energy: -23.431
tors. eta vs tors. theta energy: -36.644
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -643.820493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.820493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.012759 (E_RNA)
where:
Base-Base interactions energy: -471.243
where: short stacking energy: -183.001
Base-Backbone interact. energy: -0.000
local terms energy: -172.769678
where:
bonds (distance) C4'-P energy: -26.457
bonds (distance) P-C4' energy: -26.929
flat angles C4'-P-C4' energy: -37.928
flat angles P-C4'-P energy: -26.777
tors. eta vs tors. theta energy: -54.678
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -624.886027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.886027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.298262 (E_RNA)
where:
Base-Base interactions energy: -454.459
where: short stacking energy: -171.125
Base-Backbone interact. energy: -0.001
local terms energy: -171.398739
where:
bonds (distance) C4'-P energy: -33.666
bonds (distance) P-C4' energy: -31.883
flat angles C4'-P-C4' energy: -34.009
flat angles P-C4'-P energy: -20.677
tors. eta vs tors. theta energy: -51.164
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -620.839418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.839418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.311517 (E_RNA)
where:
Base-Base interactions energy: -455.805
where: short stacking energy: -176.881
Base-Backbone interact. energy: -0.011
local terms energy: -165.852744
where:
bonds (distance) C4'-P energy: -27.731
bonds (distance) P-C4' energy: -27.467
flat angles C4'-P-C4' energy: -32.635
flat angles P-C4'-P energy: -26.349
tors. eta vs tors. theta energy: -51.670
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -613.872697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.872697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.099748 (E_RNA)
where:
Base-Base interactions energy: -454.597
where: short stacking energy: -172.453
Base-Backbone interact. energy: -0.002
local terms energy: -159.501145
where:
bonds (distance) C4'-P energy: -25.552
bonds (distance) P-C4' energy: -30.431
flat angles C4'-P-C4' energy: -28.145
flat angles P-C4'-P energy: -24.824
tors. eta vs tors. theta energy: -50.550
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -580.268660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.268660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.607087 (E_RNA)
where:
Base-Base interactions energy: -432.893
where: short stacking energy: -162.803
Base-Backbone interact. energy: -1.535
local terms energy: -146.178734
where:
bonds (distance) C4'-P energy: -28.788
bonds (distance) P-C4' energy: -23.401
flat angles C4'-P-C4' energy: -28.477
flat angles P-C4'-P energy: -21.068
tors. eta vs tors. theta energy: -44.445
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -577.847867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.847867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.396463 (E_RNA)
where:
Base-Base interactions energy: -420.060
where: short stacking energy: -153.083
Base-Backbone interact. energy: 2.638
local terms energy: -160.974280
where:
bonds (distance) C4'-P energy: -24.047
bonds (distance) P-C4' energy: -29.965
flat angles C4'-P-C4' energy: -32.779
flat angles P-C4'-P energy: -27.844
tors. eta vs tors. theta energy: -46.341
Dist. restrs. and SS energy: 0.549 (S_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: -565.614783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.614783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.057424 (E_RNA)
where:
Base-Base interactions energy: -428.069
where: short stacking energy: -155.432
Base-Backbone interact. energy: 0.269
local terms energy: -138.258143
where:
bonds (distance) C4'-P energy: -22.360
bonds (distance) P-C4' energy: -21.569
flat angles C4'-P-C4' energy: -29.447
flat angles P-C4'-P energy: -19.151
tors. eta vs tors. theta energy: -45.730
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -535.633831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.633831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.009056 (E_RNA)
where:
Base-Base interactions energy: -404.145
where: short stacking energy: -151.461
Base-Backbone interact. energy: 0.533
local terms energy: -132.397462
where:
bonds (distance) C4'-P energy: -17.916
bonds (distance) P-C4' energy: -21.884
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -17.646
tors. eta vs tors. theta energy: -44.433
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -524.401709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.401709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.377442 (E_RNA)
where:
Base-Base interactions energy: -388.275
where: short stacking energy: -141.941
Base-Backbone interact. energy: -0.387
local terms energy: -136.715223
where:
bonds (distance) C4'-P energy: -23.863
bonds (distance) P-C4' energy: -24.750
flat angles C4'-P-C4' energy: -34.274
flat angles P-C4'-P energy: -16.724
tors. eta vs tors. theta energy: -37.103
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -520.813015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.813015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.770794 (E_RNA)
where:
Base-Base interactions energy: -397.864
where: short stacking energy: -144.822
Base-Backbone interact. energy: 6.096
local terms energy: -132.003406
where:
bonds (distance) C4'-P energy: -22.613
bonds (distance) P-C4' energy: -25.052
flat angles C4'-P-C4' energy: -27.067
flat angles P-C4'-P energy: -18.666
tors. eta vs tors. theta energy: -38.607
Dist. restrs. and SS energy: 2.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -641.198098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.198098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.548646 (E_RNA)
where:
Base-Base interactions energy: -468.183
where: short stacking energy: -181.820
Base-Backbone interact. energy: -0.001
local terms energy: -173.364894
where:
bonds (distance) C4'-P energy: -28.494
bonds (distance) P-C4' energy: -25.212
flat angles C4'-P-C4' energy: -36.606
flat angles P-C4'-P energy: -28.204
tors. eta vs tors. theta energy: -54.849
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -629.795501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.795501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.354625 (E_RNA)
where:
Base-Base interactions energy: -465.218
where: short stacking energy: -181.273
Base-Backbone interact. energy: -0.122
local terms energy: -166.391875
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -27.567
flat angles C4'-P-C4' energy: -33.582
flat angles P-C4'-P energy: -24.541
tors. eta vs tors. theta energy: -53.663
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -627.978340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.978340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.320742 (E_RNA)
where:
Base-Base interactions energy: -459.382
where: short stacking energy: -179.728
Base-Backbone interact. energy: -0.001
local terms energy: -168.937806
where:
bonds (distance) C4'-P energy: -28.056
bonds (distance) P-C4' energy: -26.566
flat angles C4'-P-C4' energy: -35.050
flat angles P-C4'-P energy: -25.507
tors. eta vs tors. theta energy: -53.758
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -616.369757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.369757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.608898 (E_RNA)
where:
Base-Base interactions energy: -455.489
where: short stacking energy: -177.317
Base-Backbone interact. energy: -0.189
local terms energy: -160.930544
where:
bonds (distance) C4'-P energy: -22.816
bonds (distance) P-C4' energy: -31.748
flat angles C4'-P-C4' energy: -30.179
flat angles P-C4'-P energy: -24.144
tors. eta vs tors. theta energy: -52.043
Dist. restrs. and SS energy: 0.239 (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: 10
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -576.027905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.027905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.933152 (E_RNA)
where:
Base-Base interactions energy: -433.628
where: short stacking energy: -158.058
Base-Backbone interact. energy: -1.084
local terms energy: -142.221064
where:
bonds (distance) C4'-P energy: -19.539
bonds (distance) P-C4' energy: -30.941
flat angles C4'-P-C4' energy: -29.446
flat angles P-C4'-P energy: -21.106
tors. eta vs tors. theta energy: -41.189
Dist. restrs. and SS energy: 0.905 (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: 7
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -566.629069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.629069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.934095 (E_RNA)
where:
Base-Base interactions energy: -411.294
where: short stacking energy: -156.321
Base-Backbone interact. energy: -0.444
local terms energy: -155.195738
where:
bonds (distance) C4'-P energy: -27.933
bonds (distance) P-C4' energy: -29.381
flat angles C4'-P-C4' energy: -31.363
flat angles P-C4'-P energy: -23.165
tors. eta vs tors. theta energy: -43.353
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -566.748009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.748009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.105170 (E_RNA)
where:
Base-Base interactions energy: -422.961
where: short stacking energy: -153.882
Base-Backbone interact. energy: 0.330
local terms energy: -144.474510
where:
bonds (distance) C4'-P energy: -18.771
bonds (distance) P-C4' energy: -27.870
flat angles C4'-P-C4' energy: -33.877
flat angles P-C4'-P energy: -19.303
tors. eta vs tors. theta energy: -44.653
Dist. restrs. and SS energy: 0.357 (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: 437
Temperature: 1.250000
Total energy: -535.539170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.539170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.149373 (E_RNA)
where:
Base-Base interactions energy: -410.919
where: short stacking energy: -148.296
Base-Backbone interact. energy: -0.849
local terms energy: -124.381018
where:
bonds (distance) C4'-P energy: -18.814
bonds (distance) P-C4' energy: -20.928
flat angles C4'-P-C4' energy: -23.283
flat angles P-C4'-P energy: -19.878
tors. eta vs tors. theta energy: -41.478
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -522.780266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.780266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.506812 (E_RNA)
where:
Base-Base interactions energy: -383.200
where: short stacking energy: -142.733
Base-Backbone interact. energy: 2.811
local terms energy: -144.117426
where:
bonds (distance) C4'-P energy: -27.432
bonds (distance) P-C4' energy: -28.279
flat angles C4'-P-C4' energy: -26.955
flat angles P-C4'-P energy: -21.429
tors. eta vs tors. theta energy: -40.023
Dist. restrs. and SS energy: 1.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -511.502857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.502857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.335024 (E_RNA)
where:
Base-Base interactions energy: -381.797
where: short stacking energy: -131.418
Base-Backbone interact. energy: 1.592
local terms energy: -133.130673
where:
bonds (distance) C4'-P energy: -28.323
bonds (distance) P-C4' energy: -15.533
flat angles C4'-P-C4' energy: -27.387
flat angles P-C4'-P energy: -19.776
tors. eta vs tors. theta energy: -42.113
Dist. restrs. and SS energy: 1.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -629.397626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.397626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.616879 (E_RNA)
where:
Base-Base interactions energy: -467.338
where: short stacking energy: -179.198
Base-Backbone interact. energy: -0.004
local terms energy: -162.602054
where:
bonds (distance) C4'-P energy: -27.784
bonds (distance) P-C4' energy: -27.181
flat angles C4'-P-C4' energy: -33.363
flat angles P-C4'-P energy: -23.025
tors. eta vs tors. theta energy: -51.249
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -635.363643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.363643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.450797 (E_RNA)
where:
Base-Base interactions energy: -464.140
where: short stacking energy: -174.894
Base-Backbone interact. energy: -0.000
local terms energy: -171.310917
where:
bonds (distance) C4'-P energy: -32.153
bonds (distance) P-C4' energy: -29.748
flat angles C4'-P-C4' energy: -33.650
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -52.912
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -626.267504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.267504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.620805 (E_RNA)
where:
Base-Base interactions energy: -462.982
where: short stacking energy: -176.346
Base-Backbone interact. energy: -0.001
local terms energy: -163.637997
where:
bonds (distance) C4'-P energy: -29.110
bonds (distance) P-C4' energy: -26.169
flat angles C4'-P-C4' energy: -33.119
flat angles P-C4'-P energy: -23.293
tors. eta vs tors. theta energy: -51.947
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -611.022023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.022023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.246648 (E_RNA)
where:
Base-Base interactions energy: -455.138
where: short stacking energy: -171.951
Base-Backbone interact. energy: -0.001
local terms energy: -156.107689
where:
bonds (distance) C4'-P energy: -17.980
bonds (distance) P-C4' energy: -28.005
flat angles C4'-P-C4' energy: -32.979
flat angles P-C4'-P energy: -25.031
tors. eta vs tors. theta energy: -52.113
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -575.072019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.072019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.918208 (E_RNA)
where:
Base-Base interactions energy: -431.214
where: short stacking energy: -162.318
Base-Backbone interact. energy: 1.073
local terms energy: -145.777949
where:
bonds (distance) C4'-P energy: -24.850
bonds (distance) P-C4' energy: -28.622
flat angles C4'-P-C4' energy: -29.873
flat angles P-C4'-P energy: -19.708
tors. eta vs tors. theta energy: -42.725
Dist. restrs. and SS energy: 0.846 (S_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: 438
Temperature: 1.150000
Total energy: -558.048555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.048555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.181371 (E_RNA)
where:
Base-Base interactions energy: -408.521
where: short stacking energy: -152.627
Base-Backbone interact. energy: -2.288
local terms energy: -150.372572
where:
bonds (distance) C4'-P energy: -30.886
bonds (distance) P-C4' energy: -28.035
flat angles C4'-P-C4' energy: -27.481
flat angles P-C4'-P energy: -22.079
tors. eta vs tors. theta energy: -41.892
Dist. restrs. and SS energy: 3.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -550.318708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.318708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.199540 (E_RNA)
where:
Base-Base interactions energy: -409.872
where: short stacking energy: -156.476
Base-Backbone interact. energy: 1.060
local terms energy: -145.799562
where:
bonds (distance) C4'-P energy: -24.237
bonds (distance) P-C4' energy: -26.480
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -23.206
tors. eta vs tors. theta energy: -41.196
Dist. restrs. and SS energy: 3.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -552.245998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.245998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.277011 (E_RNA)
where:
Base-Base interactions energy: -407.026
where: short stacking energy: -151.703
Base-Backbone interact. energy: 1.200
local terms energy: -147.450314
where:
bonds (distance) C4'-P energy: -25.837
bonds (distance) P-C4' energy: -31.816
flat angles C4'-P-C4' energy: -29.408
flat angles P-C4'-P energy: -18.064
tors. eta vs tors. theta energy: -42.326
Dist. restrs. and SS energy: 1.031 (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: 3
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -500.322091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.322091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.380929 (E_RNA)
where:
Base-Base interactions energy: -368.026
where: short stacking energy: -136.879
Base-Backbone interact. energy: 7.299
local terms energy: -146.143644
where:
bonds (distance) C4'-P energy: -27.507
bonds (distance) P-C4' energy: -22.994
flat angles C4'-P-C4' energy: -32.944
flat angles P-C4'-P energy: -20.309
tors. eta vs tors. theta energy: -42.389
Dist. restrs. and SS energy: 5.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -535.951136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.951136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.436656 (E_RNA)
where:
Base-Base interactions energy: -407.906
where: short stacking energy: -147.738
Base-Backbone interact. energy: -0.184
local terms energy: -129.346731
where:
bonds (distance) C4'-P energy: -24.774
bonds (distance) P-C4' energy: -30.044
flat angles C4'-P-C4' energy: -23.856
flat angles P-C4'-P energy: -14.119
tors. eta vs tors. theta energy: -36.554
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -635.064785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.064785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.308742 (E_RNA)
where:
Base-Base interactions energy: -469.308
where: short stacking energy: -178.096
Base-Backbone interact. energy: -0.001
local terms energy: -166.065659
where:
bonds (distance) C4'-P energy: -24.795
bonds (distance) P-C4' energy: -27.869
flat angles C4'-P-C4' energy: -35.821
flat angles P-C4'-P energy: -24.933
tors. eta vs tors. theta energy: -52.648
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -634.101871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.101871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.266406 (E_RNA)
where:
Base-Base interactions energy: -470.946
where: short stacking energy: -183.097
Base-Backbone interact. energy: -0.000
local terms energy: -163.319741
where:
bonds (distance) C4'-P energy: -22.262
bonds (distance) P-C4' energy: -30.209
flat angles C4'-P-C4' energy: -34.344
flat angles P-C4'-P energy: -24.409
tors. eta vs tors. theta energy: -52.096
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -620.747402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.747402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.919079 (E_RNA)
where:
Base-Base interactions energy: -451.953
where: short stacking energy: -174.632
Base-Backbone interact. energy: -0.635
local terms energy: -168.331357
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -26.911
flat angles C4'-P-C4' energy: -32.310
flat angles P-C4'-P energy: -28.486
tors. eta vs tors. theta energy: -53.103
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -614.639290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.639290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.339757 (E_RNA)
where:
Base-Base interactions energy: -450.335
where: short stacking energy: -174.907
Base-Backbone interact. energy: -0.009
local terms energy: -164.995665
where:
bonds (distance) C4'-P energy: -23.529
bonds (distance) P-C4' energy: -26.657
flat angles C4'-P-C4' energy: -34.892
flat angles P-C4'-P energy: -26.220
tors. eta vs tors. theta energy: -53.697
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -577.624626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.624626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.354044 (E_RNA)
where:
Base-Base interactions energy: -429.512
where: short stacking energy: -160.543
Base-Backbone interact. energy: 1.356
local terms energy: -150.198474
where:
bonds (distance) C4'-P energy: -25.744
bonds (distance) P-C4' energy: -29.930
flat angles C4'-P-C4' energy: -31.472
flat angles P-C4'-P energy: -21.484
tors. eta vs tors. theta energy: -41.569
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -564.045507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.045507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.575142 (E_RNA)
where:
Base-Base interactions energy: -416.090
where: short stacking energy: -152.899
Base-Backbone interact. energy: -1.220
local terms energy: -147.264538
where:
bonds (distance) C4'-P energy: -21.561
bonds (distance) P-C4' energy: -30.775
flat angles C4'-P-C4' energy: -31.466
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -42.870
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -567.467638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.467638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.899018 (E_RNA)
where:
Base-Base interactions energy: -425.649
where: short stacking energy: -159.369
Base-Backbone interact. energy: 0.504
local terms energy: -143.559288
where:
bonds (distance) C4'-P energy: -18.019
bonds (distance) P-C4' energy: -27.882
flat angles C4'-P-C4' energy: -27.071
flat angles P-C4'-P energy: -25.276
tors. eta vs tors. theta energy: -45.311
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -537.592957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.592957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.409787 (E_RNA)
where:
Base-Base interactions energy: -397.046
where: short stacking energy: -138.416
Base-Backbone interact. energy: 0.554
local terms energy: -141.918140
where:
bonds (distance) C4'-P energy: -19.583
bonds (distance) P-C4' energy: -27.932
flat angles C4'-P-C4' energy: -27.857
flat angles P-C4'-P energy: -24.594
tors. eta vs tors. theta energy: -41.954
Dist. restrs. and SS energy: 0.817 (S_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: 439
Temperature: 1.300000
Total energy: -494.093125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.093125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.892149 (E_RNA)
where:
Base-Base interactions energy: -370.302
where: short stacking energy: -140.500
Base-Backbone interact. energy: -0.207
local terms energy: -127.733992
where:
bonds (distance) C4'-P energy: -23.575
bonds (distance) P-C4' energy: -14.956
flat angles C4'-P-C4' energy: -30.529
flat angles P-C4'-P energy: -17.760
tors. eta vs tors. theta energy: -40.913
Dist. restrs. and SS energy: 3.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -538.764472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.764472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.604779 (E_RNA)
where:
Base-Base interactions energy: -411.557
where: short stacking energy: -151.400
Base-Backbone interact. energy: 0.920
local terms energy: -130.729441
where:
bonds (distance) C4'-P energy: -21.967
bonds (distance) P-C4' energy: -23.229
flat angles C4'-P-C4' energy: -29.145
flat angles P-C4'-P energy: -14.520
tors. eta vs tors. theta energy: -41.868
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -643.434300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.434300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.893072 (E_RNA)
where:
Base-Base interactions energy: -474.842
where: short stacking energy: -181.077
Base-Backbone interact. energy: -0.239
local terms energy: -168.812357
where:
bonds (distance) C4'-P energy: -20.348
bonds (distance) P-C4' energy: -32.956
flat angles C4'-P-C4' energy: -37.748
flat angles P-C4'-P energy: -24.302
tors. eta vs tors. theta energy: -53.459
Dist. restrs. and SS energy: 0.459 (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: 2
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -631.627561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.627561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.862707 (E_RNA)
where:
Base-Base interactions energy: -461.406
where: short stacking energy: -178.698
Base-Backbone interact. energy: -0.001
local terms energy: -170.455903
where:
bonds (distance) C4'-P energy: -28.108
bonds (distance) P-C4' energy: -29.274
flat angles C4'-P-C4' energy: -35.529
flat angles P-C4'-P energy: -24.133
tors. eta vs tors. theta energy: -53.412
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -623.869481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.869481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.008895 (E_RNA)
where:
Base-Base interactions energy: -461.584
where: short stacking energy: -176.729
Base-Backbone interact. energy: -0.001
local terms energy: -162.423480
where:
bonds (distance) C4'-P energy: -31.097
bonds (distance) P-C4' energy: -29.166
flat angles C4'-P-C4' energy: -30.925
flat angles P-C4'-P energy: -22.236
tors. eta vs tors. theta energy: -49.000
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -620.992783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.992783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.599296 (E_RNA)
where:
Base-Base interactions energy: -460.972
where: short stacking energy: -178.903
Base-Backbone interact. energy: -0.075
local terms energy: -160.552657
where:
bonds (distance) C4'-P energy: -29.967
bonds (distance) P-C4' energy: -23.397
flat angles C4'-P-C4' energy: -34.048
flat angles P-C4'-P energy: -22.085
tors. eta vs tors. theta energy: -51.056
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -582.054764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.054764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.041341 (E_RNA)
where:
Base-Base interactions energy: -431.689
where: short stacking energy: -159.408
Base-Backbone interact. energy: 0.623
local terms energy: -151.975277
where:
bonds (distance) C4'-P energy: -25.868
bonds (distance) P-C4' energy: -30.611
flat angles C4'-P-C4' energy: -30.028
flat angles P-C4'-P energy: -21.239
tors. eta vs tors. theta energy: -44.229
Dist. restrs. and SS energy: 0.987 (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: 10
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -558.121589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.121589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.612657 (E_RNA)
where:
Base-Base interactions energy: -418.706
where: short stacking energy: -149.815
Base-Backbone interact. energy: 0.890
local terms energy: -140.797036
where:
bonds (distance) C4'-P energy: -26.567
bonds (distance) P-C4' energy: -26.571
flat angles C4'-P-C4' energy: -30.059
flat angles P-C4'-P energy: -14.435
tors. eta vs tors. theta energy: -43.165
Dist. restrs. and SS energy: 0.491 (S_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: 440
Temperature: 1.200000
Total energy: -554.746358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.746358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.275216 (E_RNA)
where:
Base-Base interactions energy: -417.172
where: short stacking energy: -154.889
Base-Backbone interact. energy: 1.162
local terms energy: -139.265377
where:
bonds (distance) C4'-P energy: -24.931
bonds (distance) P-C4' energy: -29.617
flat angles C4'-P-C4' energy: -25.945
flat angles P-C4'-P energy: -18.467
tors. eta vs tors. theta energy: -40.305
Dist. restrs. and SS energy: 0.529 (S_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: 440
Temperature: 1.250000
Total energy: -558.617311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.617311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.976682 (E_RNA)
where:
Base-Base interactions energy: -414.311
where: short stacking energy: -151.383
Base-Backbone interact. energy: 0.172
local terms energy: -145.837474
where:
bonds (distance) C4'-P energy: -23.687
bonds (distance) P-C4' energy: -30.643
flat angles C4'-P-C4' energy: -29.440
flat angles P-C4'-P energy: -19.691
tors. eta vs tors. theta energy: -42.376
Dist. restrs. and SS energy: 1.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -538.276547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.276547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.201851 (E_RNA)
where:
Base-Base interactions energy: -407.164
where: short stacking energy: -148.962
Base-Backbone interact. energy: -0.460
local terms energy: -134.943676
where:
bonds (distance) C4'-P energy: -18.688
bonds (distance) P-C4' energy: -25.530
flat angles C4'-P-C4' energy: -31.203
flat angles P-C4'-P energy: -22.713
tors. eta vs tors. theta energy: -36.811
Dist. restrs. and SS energy: 3.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -490.845449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.845449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.953771 (E_RNA)
where:
Base-Base interactions energy: -368.217
where: short stacking energy: -145.396
Base-Backbone interact. energy: -0.051
local terms energy: -128.685889
where:
bonds (distance) C4'-P energy: -24.167
bonds (distance) P-C4' energy: -18.806
flat angles C4'-P-C4' energy: -27.023
flat angles P-C4'-P energy: -19.362
tors. eta vs tors. theta energy: -39.328
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: 1, replica: 5
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -638.976287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.976287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.560293 (E_RNA)
where:
Base-Base interactions energy: -468.325
where: short stacking energy: -181.827
Base-Backbone interact. energy: -0.411
local terms energy: -171.390040
where:
bonds (distance) C4'-P energy: -30.233
bonds (distance) P-C4' energy: -29.850
flat angles C4'-P-C4' energy: -33.728
flat angles P-C4'-P energy: -25.452
tors. eta vs tors. theta energy: -52.127
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -634.432995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.432995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.552107 (E_RNA)
where:
Base-Base interactions energy: -455.596
where: short stacking energy: -174.400
Base-Backbone interact. energy: -0.628
local terms energy: -178.328465
where:
bonds (distance) C4'-P energy: -33.956
bonds (distance) P-C4' energy: -31.220
flat angles C4'-P-C4' energy: -35.996
flat angles P-C4'-P energy: -25.299
tors. eta vs tors. theta energy: -51.857
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -624.811945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.811945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.132591 (E_RNA)
where:
Base-Base interactions energy: -461.286
where: short stacking energy: -173.556
Base-Backbone interact. energy: -0.012
local terms energy: -163.834690
where:
bonds (distance) C4'-P energy: -27.958
bonds (distance) P-C4' energy: -24.759
flat angles C4'-P-C4' energy: -35.283
flat angles P-C4'-P energy: -24.340
tors. eta vs tors. theta energy: -51.493
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -581.783793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.783793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.028017 (E_RNA)
where:
Base-Base interactions energy: -431.786
where: short stacking energy: -159.133
Base-Backbone interact. energy: 1.602
local terms energy: -151.843268
where:
bonds (distance) C4'-P energy: -29.040
bonds (distance) P-C4' energy: -23.518
flat angles C4'-P-C4' energy: -35.031
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -43.662
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -614.276689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.276689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.623671 (E_RNA)
where:
Base-Base interactions energy: -457.888
where: short stacking energy: -171.221
Base-Backbone interact. energy: -0.157
local terms energy: -156.579153
where:
bonds (distance) C4'-P energy: -22.515
bonds (distance) P-C4' energy: -24.638
flat angles C4'-P-C4' energy: -35.342
flat angles P-C4'-P energy: -24.458
tors. eta vs tors. theta energy: -49.627
Dist. restrs. and SS energy: 0.347 (S_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: 441
Temperature: 1.150000
Total energy: -570.889104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.889104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.474051 (E_RNA)
where:
Base-Base interactions energy: -421.377
where: short stacking energy: -156.825
Base-Backbone interact. energy: -1.130
local terms energy: -148.967681
where:
bonds (distance) C4'-P energy: -26.558
bonds (distance) P-C4' energy: -26.519
flat angles C4'-P-C4' energy: -35.082
flat angles P-C4'-P energy: -19.332
tors. eta vs tors. theta energy: -41.477
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -552.880410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.880410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.507837 (E_RNA)
where:
Base-Base interactions energy: -413.337
where: short stacking energy: -142.944
Base-Backbone interact. energy: 2.751
local terms energy: -142.921490
where:
bonds (distance) C4'-P energy: -29.261
bonds (distance) P-C4' energy: -31.885
flat angles C4'-P-C4' energy: -27.698
flat angles P-C4'-P energy: -18.553
tors. eta vs tors. theta energy: -35.525
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -528.122168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.122168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.756462 (E_RNA)
where:
Base-Base interactions energy: -391.963
where: short stacking energy: -140.082
Base-Backbone interact. energy: 2.168
local terms energy: -140.435205
where:
bonds (distance) C4'-P energy: -23.860
bonds (distance) P-C4' energy: -29.516
flat angles C4'-P-C4' energy: -29.718
flat angles P-C4'-P energy: -21.094
tors. eta vs tors. theta energy: -36.247
Dist. restrs. and SS energy: 1.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -566.074525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.074525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.496520 (E_RNA)
where:
Base-Base interactions energy: -425.182
where: short stacking energy: -159.973
Base-Backbone interact. energy: 1.303
local terms energy: -144.244622
where:
bonds (distance) C4'-P energy: -26.756
bonds (distance) P-C4' energy: -18.773
flat angles C4'-P-C4' energy: -33.095
flat angles P-C4'-P energy: -20.843
tors. eta vs tors. theta energy: -44.778
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -478.633186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.633186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.865588 (E_RNA)
where:
Base-Base interactions energy: -361.106
where: short stacking energy: -132.311
Base-Backbone interact. energy: -0.017
local terms energy: -121.686241
where:
bonds (distance) C4'-P energy: -16.975
bonds (distance) P-C4' energy: -29.610
flat angles C4'-P-C4' energy: -20.744
flat angles P-C4'-P energy: -17.247
tors. eta vs tors. theta energy: -37.110
Dist. restrs. and SS energy: 2.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -641.708158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.708158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.808203 (E_RNA)
where:
Base-Base interactions energy: -470.303
where: short stacking energy: -180.002
Base-Backbone interact. energy: -0.002
local terms energy: -171.503623
where:
bonds (distance) C4'-P energy: -29.301
bonds (distance) P-C4' energy: -26.366
flat angles C4'-P-C4' energy: -32.558
flat angles P-C4'-P energy: -29.180
tors. eta vs tors. theta energy: -54.099
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -629.429998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.429998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.498225 (E_RNA)
where:
Base-Base interactions energy: -470.609
where: short stacking energy: -175.544
Base-Backbone interact. energy: -0.361
local terms energy: -158.781729
where:
bonds (distance) C4'-P energy: -24.740
bonds (distance) P-C4' energy: -27.913
flat angles C4'-P-C4' energy: -34.454
flat angles P-C4'-P energy: -19.286
tors. eta vs tors. theta energy: -52.388
Dist. restrs. and SS energy: 0.068 (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: 8
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -622.166984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.166984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.568605 (E_RNA)
where:
Base-Base interactions energy: -458.049
where: short stacking energy: -169.900
Base-Backbone interact. energy: -0.001
local terms energy: -164.975931
where:
bonds (distance) C4'-P energy: -25.287
bonds (distance) P-C4' energy: -32.593
flat angles C4'-P-C4' energy: -30.572
flat angles P-C4'-P energy: -23.630
tors. eta vs tors. theta energy: -52.895
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -582.740381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.740381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.295953 (E_RNA)
where:
Base-Base interactions energy: -435.968
where: short stacking energy: -159.777
Base-Backbone interact. energy: 0.949
local terms energy: -148.276454
where:
bonds (distance) C4'-P energy: -23.877
bonds (distance) P-C4' energy: -24.365
flat angles C4'-P-C4' energy: -33.867
flat angles P-C4'-P energy: -22.278
tors. eta vs tors. theta energy: -43.890
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -616.319763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.319763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.544157 (E_RNA)
where:
Base-Base interactions energy: -453.337
where: short stacking energy: -178.296
Base-Backbone interact. energy: -0.290
local terms energy: -162.916823
where:
bonds (distance) C4'-P energy: -20.766
bonds (distance) P-C4' energy: -29.359
flat angles C4'-P-C4' energy: -35.606
flat angles P-C4'-P energy: -25.516
tors. eta vs tors. theta energy: -51.670
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -566.284349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.284349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.809847 (E_RNA)
where:
Base-Base interactions energy: -423.794
where: short stacking energy: -157.926
Base-Backbone interact. energy: -1.102
local terms energy: -142.914381
where:
bonds (distance) C4'-P energy: -18.222
bonds (distance) P-C4' energy: -26.378
flat angles C4'-P-C4' energy: -30.025
flat angles P-C4'-P energy: -22.226
tors. eta vs tors. theta energy: -46.063
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -560.145054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.145054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.046963 (E_RNA)
where:
Base-Base interactions energy: -412.794
where: short stacking energy: -147.211
Base-Backbone interact. energy: 1.778
local terms energy: -150.288316
where:
bonds (distance) C4'-P energy: -26.952
bonds (distance) P-C4' energy: -27.807
flat angles C4'-P-C4' energy: -32.421
flat angles P-C4'-P energy: -20.876
tors. eta vs tors. theta energy: -42.233
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -566.579945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.579945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.866427 (E_RNA)
where:
Base-Base interactions energy: -427.325
where: short stacking energy: -159.071
Base-Backbone interact. energy: 1.021
local terms energy: -140.562390
where:
bonds (distance) C4'-P energy: -20.713
bonds (distance) P-C4' energy: -22.845
flat angles C4'-P-C4' energy: -31.259
flat angles P-C4'-P energy: -24.138
tors. eta vs tors. theta energy: -41.607
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -541.424955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.424955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.216595 (E_RNA)
where:
Base-Base interactions energy: -402.853
where: short stacking energy: -137.887
Base-Backbone interact. energy: 5.753
local terms energy: -146.733392
where:
bonds (distance) C4'-P energy: -19.779
bonds (distance) P-C4' energy: -26.035
flat angles C4'-P-C4' energy: -32.578
flat angles P-C4'-P energy: -23.157
tors. eta vs tors. theta energy: -45.185
Dist. restrs. and SS energy: 1.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -485.976933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.976933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.668395 (E_RNA)
where:
Base-Base interactions energy: -362.011
where: short stacking energy: -130.004
Base-Backbone interact. energy: 0.045
local terms energy: -127.702589
where:
bonds (distance) C4'-P energy: -12.928
bonds (distance) P-C4' energy: -25.991
flat angles C4'-P-C4' energy: -31.172
flat angles P-C4'-P energy: -18.965
tors. eta vs tors. theta energy: -38.647
Dist. restrs. and SS energy: 3.691 (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: 2
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -636.246203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.246203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.586852 (E_RNA)
where:
Base-Base interactions energy: -476.960
where: short stacking energy: -186.323
Base-Backbone interact. energy: -0.124
local terms energy: -159.502863
where:
bonds (distance) C4'-P energy: -22.518
bonds (distance) P-C4' energy: -28.907
flat angles C4'-P-C4' energy: -28.872
flat angles P-C4'-P energy: -26.632
tors. eta vs tors. theta energy: -52.573
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -629.068277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.068277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.596820 (E_RNA)
where:
Base-Base interactions energy: -458.806
where: short stacking energy: -178.789
Base-Backbone interact. energy: -0.004
local terms energy: -170.786606
where:
bonds (distance) C4'-P energy: -33.659
bonds (distance) P-C4' energy: -27.793
flat angles C4'-P-C4' energy: -33.346
flat angles P-C4'-P energy: -24.845
tors. eta vs tors. theta energy: -51.145
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -627.960722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.960722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.322484 (E_RNA)
where:
Base-Base interactions energy: -455.609
where: short stacking energy: -172.527
Base-Backbone interact. energy: -0.004
local terms energy: -173.632048
where:
bonds (distance) C4'-P energy: -33.625
bonds (distance) P-C4' energy: -28.586
flat angles C4'-P-C4' energy: -30.671
flat angles P-C4'-P energy: -27.893
tors. eta vs tors. theta energy: -52.857
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -621.194063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.194063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.546659 (E_RNA)
where:
Base-Base interactions energy: -452.942
where: short stacking energy: -173.302
Base-Backbone interact. energy: -0.001
local terms energy: -168.604410
where:
bonds (distance) C4'-P energy: -29.707
bonds (distance) P-C4' energy: -27.951
flat angles C4'-P-C4' energy: -34.073
flat angles P-C4'-P energy: -25.344
tors. eta vs tors. theta energy: -51.529
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -579.116172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.116172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.633224 (E_RNA)
where:
Base-Base interactions energy: -429.152
where: short stacking energy: -157.711
Base-Backbone interact. energy: 0.858
local terms energy: -151.339857
where:
bonds (distance) C4'-P energy: -22.249
bonds (distance) P-C4' energy: -29.852
flat angles C4'-P-C4' energy: -31.545
flat angles P-C4'-P energy: -24.828
tors. eta vs tors. theta energy: -42.865
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -572.623058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.623058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.916791 (E_RNA)
where:
Base-Base interactions energy: -427.996
where: short stacking energy: -161.084
Base-Backbone interact. energy: -0.144
local terms energy: -145.725839
where:
bonds (distance) C4'-P energy: -27.478
bonds (distance) P-C4' energy: -23.268
flat angles C4'-P-C4' energy: -29.703
flat angles P-C4'-P energy: -23.714
tors. eta vs tors. theta energy: -41.563
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -557.758506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.758506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.181774 (E_RNA)
where:
Base-Base interactions energy: -413.541
where: short stacking energy: -151.580
Base-Backbone interact. energy: -0.311
local terms energy: -144.329451
where:
bonds (distance) C4'-P energy: -30.410
bonds (distance) P-C4' energy: -20.969
flat angles C4'-P-C4' energy: -28.436
flat angles P-C4'-P energy: -22.927
tors. eta vs tors. theta energy: -41.588
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -555.854162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.854162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.071545 (E_RNA)
where:
Base-Base interactions energy: -414.489
where: short stacking energy: -150.661
Base-Backbone interact. energy: 3.294
local terms energy: -147.485565
where:
bonds (distance) C4'-P energy: -31.207
bonds (distance) P-C4' energy: -24.624
flat angles C4'-P-C4' energy: -30.058
flat angles P-C4'-P energy: -18.428
tors. eta vs tors. theta energy: -43.168
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -550.202352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.202352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.594088 (E_RNA)
where:
Base-Base interactions energy: -425.520
where: short stacking energy: -152.654
Base-Backbone interact. energy: 1.026
local terms energy: -126.099904
where:
bonds (distance) C4'-P energy: -25.265
bonds (distance) P-C4' energy: -13.857
flat angles C4'-P-C4' energy: -23.294
flat angles P-C4'-P energy: -22.753
tors. eta vs tors. theta energy: -40.931
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -502.619255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.619255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.232148 (E_RNA)
where:
Base-Base interactions energy: -376.375
where: short stacking energy: -136.561
Base-Backbone interact. energy: 2.523
local terms energy: -131.923517
where:
bonds (distance) C4'-P energy: -20.075
bonds (distance) P-C4' energy: -20.878
flat angles C4'-P-C4' energy: -30.044
flat angles P-C4'-P energy: -21.797
tors. eta vs tors. theta energy: -39.130
Dist. restrs. and SS energy: 2.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -641.119343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.119343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.180016 (E_RNA)
where:
Base-Base interactions energy: -467.779
where: short stacking energy: -177.073
Base-Backbone interact. energy: -0.002
local terms energy: -173.754339
where:
bonds (distance) C4'-P energy: -30.583
bonds (distance) P-C4' energy: -33.642
flat angles C4'-P-C4' energy: -32.843
flat angles P-C4'-P energy: -23.287
tors. eta vs tors. theta energy: -53.400
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -634.988361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.988361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.313855 (E_RNA)
where:
Base-Base interactions energy: -464.187
where: short stacking energy: -175.990
Base-Backbone interact. energy: -0.982
local terms energy: -172.363572
where:
bonds (distance) C4'-P energy: -25.347
bonds (distance) P-C4' energy: -36.179
flat angles C4'-P-C4' energy: -35.456
flat angles P-C4'-P energy: -23.133
tors. eta vs tors. theta energy: -52.249
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.219 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -624.924041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.924041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.095911 (E_RNA)
where:
Base-Base interactions energy: -460.846
where: short stacking energy: -174.339
Base-Backbone interact. energy: -0.282
local terms energy: -163.967998
where:
bonds (distance) C4'-P energy: -25.039
bonds (distance) P-C4' energy: -31.585
flat angles C4'-P-C4' energy: -31.320
flat angles P-C4'-P energy: -21.659
tors. eta vs tors. theta energy: -54.365
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -621.588061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.588061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.120744 (E_RNA)
where:
Base-Base interactions energy: -442.368
where: short stacking energy: -166.889
Base-Backbone interact. energy: -0.002
local terms energy: -180.100354
where:
bonds (distance) C4'-P energy: -32.234
bonds (distance) P-C4' energy: -30.834
flat angles C4'-P-C4' energy: -36.065
flat angles P-C4'-P energy: -26.535
tors. eta vs tors. theta energy: -54.433
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -583.639090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.639090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.275481 (E_RNA)
where:
Base-Base interactions energy: -434.736
where: short stacking energy: -158.800
Base-Backbone interact. energy: -0.677
local terms energy: -149.192968
where:
bonds (distance) C4'-P energy: -31.175
bonds (distance) P-C4' energy: -25.184
flat angles C4'-P-C4' energy: -32.746
flat angles P-C4'-P energy: -19.067
tors. eta vs tors. theta energy: -41.021
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -587.125324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.125324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.875045 (E_RNA)
where:
Base-Base interactions energy: -435.885
where: short stacking energy: -161.132
Base-Backbone interact. energy: 2.541
local terms energy: -154.530963
where:
bonds (distance) C4'-P energy: -26.887
bonds (distance) P-C4' energy: -28.697
flat angles C4'-P-C4' energy: -32.508
flat angles P-C4'-P energy: -23.180
tors. eta vs tors. theta energy: -43.259
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -570.229016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.229016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.833831 (E_RNA)
where:
Base-Base interactions energy: -419.124
where: short stacking energy: -152.967
Base-Backbone interact. energy: -1.111
local terms energy: -150.598214
where:
bonds (distance) C4'-P energy: -23.069
bonds (distance) P-C4' energy: -27.219
flat angles C4'-P-C4' energy: -32.666
flat angles P-C4'-P energy: -23.506
tors. eta vs tors. theta energy: -44.138
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -554.908349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.908349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.746006 (E_RNA)
where:
Base-Base interactions energy: -417.070
where: short stacking energy: -151.219
Base-Backbone interact. energy: -0.210
local terms energy: -140.279563
where:
bonds (distance) C4'-P energy: -25.209
bonds (distance) P-C4' energy: -20.910
flat angles C4'-P-C4' energy: -28.020
flat angles P-C4'-P energy: -24.265
tors. eta vs tors. theta energy: -41.875
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -530.341953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.341953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.999448 (E_RNA)
where:
Base-Base interactions energy: -387.857
where: short stacking energy: -141.427
Base-Backbone interact. energy: 2.018
local terms energy: -147.160662
where:
bonds (distance) C4'-P energy: -23.191
bonds (distance) P-C4' energy: -29.015
flat angles C4'-P-C4' energy: -27.151
flat angles P-C4'-P energy: -24.694
tors. eta vs tors. theta energy: -43.110
Dist. restrs. and SS energy: 2.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -503.626121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.626121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.961992 (E_RNA)
where:
Base-Base interactions energy: -368.821
where: short stacking energy: -147.598
Base-Backbone interact. energy: -0.454
local terms energy: -141.273094
where:
bonds (distance) C4'-P energy: -24.077
bonds (distance) P-C4' energy: -29.121
flat angles C4'-P-C4' energy: -28.062
flat angles P-C4'-P energy: -18.348
tors. eta vs tors. theta energy: -41.665
Dist. restrs. and SS energy: 4.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.586 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -635.790120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.790120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.846495 (E_RNA)
where:
Base-Base interactions energy: -461.417
where: short stacking energy: -174.754
Base-Backbone interact. energy: -0.058
local terms energy: -174.889427
where:
bonds (distance) C4'-P energy: -31.449
bonds (distance) P-C4' energy: -32.300
flat angles C4'-P-C4' energy: -36.306
flat angles P-C4'-P energy: -22.915
tors. eta vs tors. theta energy: -51.919
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -633.121352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.121352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.279051 (E_RNA)
where:
Base-Base interactions energy: -459.767
where: short stacking energy: -176.673
Base-Backbone interact. energy: -0.022
local terms energy: -173.490317
where:
bonds (distance) C4'-P energy: -27.335
bonds (distance) P-C4' energy: -30.382
flat angles C4'-P-C4' energy: -35.119
flat angles P-C4'-P energy: -26.352
tors. eta vs tors. theta energy: -54.303
Dist. restrs. and SS energy: 0.158 (S_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: 445
Temperature: 1.000000
Total energy: -622.829246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.829246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.162182 (E_RNA)
where:
Base-Base interactions energy: -455.511
where: short stacking energy: -176.508
Base-Backbone interact. energy: -0.001
local terms energy: -167.649766
where:
bonds (distance) C4'-P energy: -29.157
bonds (distance) P-C4' energy: -25.033
flat angles C4'-P-C4' energy: -34.634
flat angles P-C4'-P energy: -24.989
tors. eta vs tors. theta energy: -53.837
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -577.546634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.546634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.084522 (E_RNA)
where:
Base-Base interactions energy: -432.480
where: short stacking energy: -160.602
Base-Backbone interact. energy: 1.138
local terms energy: -146.890130
where:
bonds (distance) C4'-P energy: -27.723
bonds (distance) P-C4' energy: -24.286
flat angles C4'-P-C4' energy: -28.289
flat angles P-C4'-P energy: -24.474
tors. eta vs tors. theta energy: -42.118
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -619.221380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.221380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.458563 (E_RNA)
where:
Base-Base interactions energy: -459.335
where: short stacking energy: -177.513
Base-Backbone interact. energy: -0.002
local terms energy: -160.122089
where:
bonds (distance) C4'-P energy: -20.013
bonds (distance) P-C4' energy: -32.074
flat angles C4'-P-C4' energy: -34.964
flat angles P-C4'-P energy: -21.843
tors. eta vs tors. theta energy: -51.228
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -553.917980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.917980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.813422 (E_RNA)
where:
Base-Base interactions energy: -407.391
where: short stacking energy: -151.067
Base-Backbone interact. energy: 0.216
local terms energy: -147.638773
where:
bonds (distance) C4'-P energy: -19.649
bonds (distance) P-C4' energy: -28.123
flat angles C4'-P-C4' energy: -34.113
flat angles P-C4'-P energy: -22.762
tors. eta vs tors. theta energy: -42.992
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -567.881781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.881781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.467637 (E_RNA)
where:
Base-Base interactions energy: -423.124
where: short stacking energy: -161.099
Base-Backbone interact. energy: 2.982
local terms energy: -148.325484
where:
bonds (distance) C4'-P energy: -25.661
bonds (distance) P-C4' energy: -27.189
flat angles C4'-P-C4' energy: -31.121
flat angles P-C4'-P energy: -21.663
tors. eta vs tors. theta energy: -42.692
Dist. restrs. and SS energy: 0.586 (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: 1
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -555.928937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.928937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.833941 (E_RNA)
where:
Base-Base interactions energy: -415.673
where: short stacking energy: -157.956
Base-Backbone interact. energy: 1.121
local terms energy: -143.734710
where:
bonds (distance) C4'-P energy: -22.765
bonds (distance) P-C4' energy: -28.671
flat angles C4'-P-C4' energy: -29.712
flat angles P-C4'-P energy: -18.890
tors. eta vs tors. theta energy: -43.697
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -525.502657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.502657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.072788 (E_RNA)
where:
Base-Base interactions energy: -402.021
where: short stacking energy: -147.321
Base-Backbone interact. energy: -0.301
local terms energy: -123.750949
where:
bonds (distance) C4'-P energy: -16.313
bonds (distance) P-C4' energy: -21.311
flat angles C4'-P-C4' energy: -26.947
flat angles P-C4'-P energy: -20.916
tors. eta vs tors. theta energy: -38.264
Dist. restrs. and SS energy: 0.570 (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: 3
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -520.331073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.331073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.047976 (E_RNA)
where:
Base-Base interactions energy: -391.611
where: short stacking energy: -146.798
Base-Backbone interact. energy: -0.005
local terms energy: -134.017532
where:
bonds (distance) C4'-P energy: -20.068
bonds (distance) P-C4' energy: -29.589
flat angles C4'-P-C4' energy: -27.052
flat angles P-C4'-P energy: -15.196
tors. eta vs tors. theta energy: -42.113
Dist. restrs. and SS energy: 3.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -623.641472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.641472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.723460 (E_RNA)
where:
Base-Base interactions energy: -459.449
where: short stacking energy: -168.656
Base-Backbone interact. energy: -0.016
local terms energy: -164.257716
where:
bonds (distance) C4'-P energy: -30.170
bonds (distance) P-C4' energy: -26.896
flat angles C4'-P-C4' energy: -34.709
flat angles P-C4'-P energy: -24.711
tors. eta vs tors. theta energy: -47.771
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -626.033450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.033450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.246588 (E_RNA)
where:
Base-Base interactions energy: -450.209
where: short stacking energy: -170.695
Base-Backbone interact. energy: -0.000
local terms energy: -176.037262
where:
bonds (distance) C4'-P energy: -30.389
bonds (distance) P-C4' energy: -31.723
flat angles C4'-P-C4' energy: -31.542
flat angles P-C4'-P energy: -28.593
tors. eta vs tors. theta energy: -53.790
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -624.554198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.554198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.637713 (E_RNA)
where:
Base-Base interactions energy: -452.955
where: short stacking energy: -172.802
Base-Backbone interact. energy: -0.001
local terms energy: -171.717896
where:
bonds (distance) C4'-P energy: -28.769
bonds (distance) P-C4' energy: -29.150
flat angles C4'-P-C4' energy: -35.889
flat angles P-C4'-P energy: -25.561
tors. eta vs tors. theta energy: -52.349
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -584.278016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.278016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.589725 (E_RNA)
where:
Base-Base interactions energy: -441.130
where: short stacking energy: -163.833
Base-Backbone interact. energy: 0.126
local terms energy: -145.125326
where:
bonds (distance) C4'-P energy: -19.425
bonds (distance) P-C4' energy: -27.079
flat angles C4'-P-C4' energy: -32.494
flat angles P-C4'-P energy: -23.353
tors. eta vs tors. theta energy: -42.775
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -608.468185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.468185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.928244 (E_RNA)
where:
Base-Base interactions energy: -453.372
where: short stacking energy: -167.536
Base-Backbone interact. energy: -0.001
local terms energy: -155.554959
where:
bonds (distance) C4'-P energy: -25.297
bonds (distance) P-C4' energy: -29.183
flat angles C4'-P-C4' energy: -28.615
flat angles P-C4'-P energy: -22.147
tors. eta vs tors. theta energy: -50.313
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -552.227151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.227151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.518382 (E_RNA)
where:
Base-Base interactions energy: -414.988
where: short stacking energy: -150.253
Base-Backbone interact. energy: -0.167
local terms energy: -137.363398
where:
bonds (distance) C4'-P energy: -21.682
bonds (distance) P-C4' energy: -26.773
flat angles C4'-P-C4' energy: -26.397
flat angles P-C4'-P energy: -22.529
tors. eta vs tors. theta energy: -39.983
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -556.341928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.341928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.184570 (E_RNA)
where:
Base-Base interactions energy: -406.388
where: short stacking energy: -154.459
Base-Backbone interact. energy: -0.629
local terms energy: -153.378281
where:
bonds (distance) C4'-P energy: -27.171
bonds (distance) P-C4' energy: -29.957
flat angles C4'-P-C4' energy: -33.183
flat angles P-C4'-P energy: -18.238
tors. eta vs tors. theta energy: -44.829
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.211 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -557.998399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.998399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.811722 (E_RNA)
where:
Base-Base interactions energy: -418.432
where: short stacking energy: -157.185
Base-Backbone interact. energy: 1.884
local terms energy: -142.264340
where:
bonds (distance) C4'-P energy: -21.914
bonds (distance) P-C4' energy: -26.402
flat angles C4'-P-C4' energy: -29.987
flat angles P-C4'-P energy: -23.957
tors. eta vs tors. theta energy: -40.005
Dist. restrs. and SS energy: 0.813 (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: 10
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -528.280095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.280095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.190781 (E_RNA)
where:
Base-Base interactions energy: -382.895
where: short stacking energy: -140.937
Base-Backbone interact. energy: 1.809
local terms energy: -148.105162
where:
bonds (distance) C4'-P energy: -28.736
bonds (distance) P-C4' energy: -26.990
flat angles C4'-P-C4' energy: -29.589
flat angles P-C4'-P energy: -20.248
tors. eta vs tors. theta energy: -42.542
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -502.169034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.169034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.703950 (E_RNA)
where:
Base-Base interactions energy: -379.527
where: short stacking energy: -140.964
Base-Backbone interact. energy: 1.330
local terms energy: -125.506727
where:
bonds (distance) C4'-P energy: -21.009
bonds (distance) P-C4' energy: -22.018
flat angles C4'-P-C4' energy: -22.725
flat angles P-C4'-P energy: -17.793
tors. eta vs tors. theta energy: -41.963
Dist. restrs. and SS energy: 1.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -632.607395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.607395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.898436 (E_RNA)
where:
Base-Base interactions energy: -462.984
where: short stacking energy: -178.843
Base-Backbone interact. energy: -0.008
local terms energy: -169.906850
where:
bonds (distance) C4'-P energy: -29.623
bonds (distance) P-C4' energy: -27.609
flat angles C4'-P-C4' energy: -34.107
flat angles P-C4'-P energy: -26.603
tors. eta vs tors. theta energy: -51.966
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -634.620997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.620997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.926758 (E_RNA)
where:
Base-Base interactions energy: -471.833
where: short stacking energy: -185.164
Base-Backbone interact. energy: -0.001
local terms energy: -163.093195
where:
bonds (distance) C4'-P energy: -28.530
bonds (distance) P-C4' energy: -22.120
flat angles C4'-P-C4' energy: -32.946
flat angles P-C4'-P energy: -29.326
tors. eta vs tors. theta energy: -50.170
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -630.759564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.759564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.887507 (E_RNA)
where:
Base-Base interactions energy: -459.362
where: short stacking energy: -169.849
Base-Backbone interact. energy: -0.003
local terms energy: -171.522772
where:
bonds (distance) C4'-P energy: -27.724
bonds (distance) P-C4' energy: -33.198
flat angles C4'-P-C4' energy: -34.254
flat angles P-C4'-P energy: -25.976
tors. eta vs tors. theta energy: -50.370
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -618.560149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.560149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.855929 (E_RNA)
where:
Base-Base interactions energy: -458.282
where: short stacking energy: -175.196
Base-Backbone interact. energy: -0.206
local terms energy: -160.367593
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -27.940
flat angles C4'-P-C4' energy: -30.770
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -51.261
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -589.925456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.925456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.190403 (E_RNA)
where:
Base-Base interactions energy: -438.659
where: short stacking energy: -161.570
Base-Backbone interact. energy: -0.323
local terms energy: -151.208478
where:
bonds (distance) C4'-P energy: -20.237
bonds (distance) P-C4' energy: -27.681
flat angles C4'-P-C4' energy: -33.476
flat angles P-C4'-P energy: -26.192
tors. eta vs tors. theta energy: -43.622
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -548.248083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.248083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.015319 (E_RNA)
where:
Base-Base interactions energy: -415.887
where: short stacking energy: -156.153
Base-Backbone interact. energy: 1.441
local terms energy: -134.569472
where:
bonds (distance) C4'-P energy: -29.143
bonds (distance) P-C4' energy: -27.436
flat angles C4'-P-C4' energy: -23.844
flat angles P-C4'-P energy: -15.678
tors. eta vs tors. theta energy: -38.468
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -562.275917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.275917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.681626 (E_RNA)
where:
Base-Base interactions energy: -415.346
where: short stacking energy: -152.405
Base-Backbone interact. energy: 2.770
local terms energy: -150.325473
where:
bonds (distance) C4'-P energy: -19.896
bonds (distance) P-C4' energy: -27.783
flat angles C4'-P-C4' energy: -35.820
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -44.439
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -532.782668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.782668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.796356 (E_RNA)
where:
Base-Base interactions energy: -399.268
where: short stacking energy: -144.516
Base-Backbone interact. energy: -0.589
local terms energy: -134.939029
where:
bonds (distance) C4'-P energy: -24.311
bonds (distance) P-C4' energy: -22.315
flat angles C4'-P-C4' energy: -28.694
flat angles P-C4'-P energy: -24.458
tors. eta vs tors. theta energy: -35.161
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -539.063330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.063330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.059267 (E_RNA)
where:
Base-Base interactions energy: -404.911
where: short stacking energy: -145.436
Base-Backbone interact. energy: 0.220
local terms energy: -135.368153
where:
bonds (distance) C4'-P energy: -22.488
bonds (distance) P-C4' energy: -21.547
flat angles C4'-P-C4' energy: -29.585
flat angles P-C4'-P energy: -18.769
tors. eta vs tors. theta energy: -42.979
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -499.205394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.205394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.264391 (E_RNA)
where:
Base-Base interactions energy: -381.278
where: short stacking energy: -133.971
Base-Backbone interact. energy: 0.855
local terms energy: -130.457679
where:
bonds (distance) C4'-P energy: -23.377
bonds (distance) P-C4' energy: -24.907
flat angles C4'-P-C4' energy: -27.288
flat angles P-C4'-P energy: -16.416
tors. eta vs tors. theta energy: -38.469
Dist. restrs. and SS energy: 9.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.616 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -636.119734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.119734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.366039 (E_RNA)
where:
Base-Base interactions energy: -468.640
where: short stacking energy: -182.175
Base-Backbone interact. energy: -0.157
local terms energy: -167.568844
where:
bonds (distance) C4'-P energy: -28.833
bonds (distance) P-C4' energy: -24.415
flat angles C4'-P-C4' energy: -34.655
flat angles P-C4'-P energy: -29.786
tors. eta vs tors. theta energy: -49.880
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -639.465108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.465108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.722924 (E_RNA)
where:
Base-Base interactions energy: -472.772
where: short stacking energy: -182.812
Base-Backbone interact. energy: -0.003
local terms energy: -167.729811
where:
bonds (distance) C4'-P energy: -28.603
bonds (distance) P-C4' energy: -32.369
flat angles C4'-P-C4' energy: -31.992
flat angles P-C4'-P energy: -24.172
tors. eta vs tors. theta energy: -50.595
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -626.672841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.672841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.135591 (E_RNA)
where:
Base-Base interactions energy: -455.862
where: short stacking energy: -173.961
Base-Backbone interact. energy: -0.001
local terms energy: -172.130674
where:
bonds (distance) C4'-P energy: -29.229
bonds (distance) P-C4' energy: -32.751
flat angles C4'-P-C4' energy: -32.499
flat angles P-C4'-P energy: -25.974
tors. eta vs tors. theta energy: -51.678
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -613.930960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.930960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.195302 (E_RNA)
where:
Base-Base interactions energy: -445.796
where: short stacking energy: -174.294
Base-Backbone interact. energy: -0.636
local terms energy: -167.763934
where:
bonds (distance) C4'-P energy: -22.649
bonds (distance) P-C4' energy: -31.737
flat angles C4'-P-C4' energy: -35.115
flat angles P-C4'-P energy: -23.486
tors. eta vs tors. theta energy: -54.777
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -557.273515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.273515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.733807 (E_RNA)
where:
Base-Base interactions energy: -423.571
where: short stacking energy: -156.513
Base-Backbone interact. energy: -0.742
local terms energy: -133.420317
where:
bonds (distance) C4'-P energy: -26.012
bonds (distance) P-C4' energy: -26.633
flat angles C4'-P-C4' energy: -28.812
flat angles P-C4'-P energy: -14.333
tors. eta vs tors. theta energy: -37.630
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -584.971750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.971750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.280487 (E_RNA)
where:
Base-Base interactions energy: -431.957
where: short stacking energy: -161.383
Base-Backbone interact. energy: -1.267
local terms energy: -152.408699
where:
bonds (distance) C4'-P energy: -27.869
bonds (distance) P-C4' energy: -28.696
flat angles C4'-P-C4' energy: -32.847
flat angles P-C4'-P energy: -20.359
tors. eta vs tors. theta energy: -42.638
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -566.004281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.004281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.051460 (E_RNA)
where:
Base-Base interactions energy: -415.825
where: short stacking energy: -157.973
Base-Backbone interact. energy: 1.357
local terms energy: -153.679954
where:
bonds (distance) C4'-P energy: -29.332
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -31.773
flat angles P-C4'-P energy: -19.753
tors. eta vs tors. theta energy: -44.076
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -537.486190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.486190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.698412 (E_RNA)
where:
Base-Base interactions energy: -399.001
where: short stacking energy: -140.982
Base-Backbone interact. energy: -1.109
local terms energy: -138.587770
where:
bonds (distance) C4'-P energy: -22.304
bonds (distance) P-C4' energy: -33.213
flat angles C4'-P-C4' energy: -22.782
flat angles P-C4'-P energy: -20.974
tors. eta vs tors. theta energy: -39.315
Dist. restrs. and SS energy: 1.212 (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: 448
Temperature: 1.300000
Total energy: -498.894078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.894078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.358119 (E_RNA)
where:
Base-Base interactions energy: -358.649
where: short stacking energy: -132.474
Base-Backbone interact. energy: -0.103
local terms energy: -145.606500
where:
bonds (distance) C4'-P energy: -31.904
bonds (distance) P-C4' energy: -31.605
flat angles C4'-P-C4' energy: -23.190
flat angles P-C4'-P energy: -17.435
tors. eta vs tors. theta energy: -41.471
Dist. restrs. and SS energy: 5.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -529.153254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.153254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.861702 (E_RNA)
where:
Base-Base interactions energy: -401.103
where: short stacking energy: -152.608
Base-Backbone interact. energy: -0.523
local terms energy: -129.235701
where:
bonds (distance) C4'-P energy: -25.184
bonds (distance) P-C4' energy: -13.972
flat angles C4'-P-C4' energy: -27.501
flat angles P-C4'-P energy: -22.541
tors. eta vs tors. theta energy: -40.038
Dist. restrs. and SS energy: 1.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -629.955044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.955044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.066069 (E_RNA)
where:
Base-Base interactions energy: -466.625
where: short stacking energy: -175.998
Base-Backbone interact. energy: -0.123
local terms energy: -163.317974
where:
bonds (distance) C4'-P energy: -27.328
bonds (distance) P-C4' energy: -30.470
flat angles C4'-P-C4' energy: -31.247
flat angles P-C4'-P energy: -22.616
tors. eta vs tors. theta energy: -51.657
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -632.437813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.437813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.640829 (E_RNA)
where:
Base-Base interactions energy: -464.538
where: short stacking energy: -173.027
Base-Backbone interact. energy: -0.041
local terms energy: -169.906636
where:
bonds (distance) C4'-P energy: -34.565
bonds (distance) P-C4' energy: -29.463
flat angles C4'-P-C4' energy: -27.572
flat angles P-C4'-P energy: -25.870
tors. eta vs tors. theta energy: -52.436
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -640.675551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.675551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.870043 (E_RNA)
where:
Base-Base interactions energy: -465.363
where: short stacking energy: -175.525
Base-Backbone interact. energy: -0.001
local terms energy: -175.506515
where:
bonds (distance) C4'-P energy: -32.294
bonds (distance) P-C4' energy: -30.969
flat angles C4'-P-C4' energy: -34.616
flat angles P-C4'-P energy: -23.871
tors. eta vs tors. theta energy: -53.758
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -622.744365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.744365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.980257 (E_RNA)
where:
Base-Base interactions energy: -458.579
where: short stacking energy: -173.170
Base-Backbone interact. energy: -0.043
local terms energy: -165.486078
where:
bonds (distance) C4'-P energy: -29.530
bonds (distance) P-C4' energy: -32.140
flat angles C4'-P-C4' energy: -26.476
flat angles P-C4'-P energy: -23.629
tors. eta vs tors. theta energy: -53.711
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -559.920319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.920319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.688014 (E_RNA)
where:
Base-Base interactions energy: -409.069
where: short stacking energy: -153.594
Base-Backbone interact. energy: -0.153
local terms energy: -151.466094
where:
bonds (distance) C4'-P energy: -27.635
bonds (distance) P-C4' energy: -30.078
flat angles C4'-P-C4' energy: -28.073
flat angles P-C4'-P energy: -21.526
tors. eta vs tors. theta energy: -44.155
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -565.577243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.577243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.090777 (E_RNA)
where:
Base-Base interactions energy: -423.433
where: short stacking energy: -156.447
Base-Backbone interact. energy: 1.303
local terms energy: -143.961146
where:
bonds (distance) C4'-P energy: -25.139
bonds (distance) P-C4' energy: -24.346
flat angles C4'-P-C4' energy: -26.864
flat angles P-C4'-P energy: -23.947
tors. eta vs tors. theta energy: -43.665
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -560.005332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.005332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.363459 (E_RNA)
where:
Base-Base interactions energy: -427.692
where: short stacking energy: -158.708
Base-Backbone interact. energy: 1.997
local terms energy: -134.668006
where:
bonds (distance) C4'-P energy: -16.105
bonds (distance) P-C4' energy: -27.034
flat angles C4'-P-C4' energy: -27.351
flat angles P-C4'-P energy: -23.286
tors. eta vs tors. theta energy: -40.892
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -534.464323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.464323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.091968 (E_RNA)
where:
Base-Base interactions energy: -410.586
where: short stacking energy: -152.740
Base-Backbone interact. energy: 1.386
local terms energy: -127.891952
where:
bonds (distance) C4'-P energy: -20.724
bonds (distance) P-C4' energy: -18.167
flat angles C4'-P-C4' energy: -30.721
flat angles P-C4'-P energy: -17.486
tors. eta vs tors. theta energy: -40.794
Dist. restrs. and SS energy: 2.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -490.262659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.262659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.481623 (E_RNA)
where:
Base-Base interactions energy: -370.734
where: short stacking energy: -141.501
Base-Backbone interact. energy: 0.419
local terms energy: -127.651688
where:
bonds (distance) C4'-P energy: -17.775
bonds (distance) P-C4' energy: -22.328
flat angles C4'-P-C4' energy: -28.914
flat angles P-C4'-P energy: -19.833
tors. eta vs tors. theta energy: -38.801
Dist. restrs. and SS energy: 6.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -521.460391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.460391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.231820 (E_RNA)
where:
Base-Base interactions energy: -395.633
where: short stacking energy: -144.922
Base-Backbone interact. energy: -0.188
local terms energy: -126.410740
where:
bonds (distance) C4'-P energy: -15.973
bonds (distance) P-C4' energy: -22.249
flat angles C4'-P-C4' energy: -29.459
flat angles P-C4'-P energy: -18.367
tors. eta vs tors. theta energy: -40.363
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -638.583272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.583272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.827864 (E_RNA)
where:
Base-Base interactions energy: -469.968
where: short stacking energy: -180.605
Base-Backbone interact. energy: -0.042
local terms energy: -168.933817
where:
bonds (distance) C4'-P energy: -30.030
bonds (distance) P-C4' energy: -23.494
flat angles C4'-P-C4' energy: -34.419
flat angles P-C4'-P energy: -26.349
tors. eta vs tors. theta energy: -54.643
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -619.679547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.679547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.849355 (E_RNA)
where:
Base-Base interactions energy: -454.672
where: short stacking energy: -177.995
Base-Backbone interact. energy: -0.002
local terms energy: -165.814044
where:
bonds (distance) C4'-P energy: -26.231
bonds (distance) P-C4' energy: -33.150
flat angles C4'-P-C4' energy: -32.216
flat angles P-C4'-P energy: -23.325
tors. eta vs tors. theta energy: -50.892
Dist. restrs. and SS energy: 0.170 (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: 5
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -630.840975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.840975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.095500 (E_RNA)
where:
Base-Base interactions energy: -455.178
where: short stacking energy: -171.357
Base-Backbone interact. energy: -0.001
local terms energy: -176.441689
where:
bonds (distance) C4'-P energy: -33.394
bonds (distance) P-C4' energy: -32.264
flat angles C4'-P-C4' energy: -33.546
flat angles P-C4'-P energy: -25.368
tors. eta vs tors. theta energy: -51.870
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -621.623520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.623520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.991487 (E_RNA)
where:
Base-Base interactions energy: -451.816
where: short stacking energy: -171.419
Base-Backbone interact. energy: -0.000
local terms energy: -170.187389
where:
bonds (distance) C4'-P energy: -26.336
bonds (distance) P-C4' energy: -31.694
flat angles C4'-P-C4' energy: -33.104
flat angles P-C4'-P energy: -26.225
tors. eta vs tors. theta energy: -52.829
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -571.375773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.375773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.521962 (E_RNA)
where:
Base-Base interactions energy: -420.547
where: short stacking energy: -159.863
Base-Backbone interact. energy: -0.202
local terms energy: -150.772804
where:
bonds (distance) C4'-P energy: -23.312
bonds (distance) P-C4' energy: -31.577
flat angles C4'-P-C4' energy: -31.643
flat angles P-C4'-P energy: -22.170
tors. eta vs tors. theta energy: -42.072
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -559.087006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.087006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.066489 (E_RNA)
where:
Base-Base interactions energy: -425.091
where: short stacking energy: -158.407
Base-Backbone interact. energy: 0.919
local terms energy: -135.894204
where:
bonds (distance) C4'-P energy: -24.275
bonds (distance) P-C4' energy: -26.902
flat angles C4'-P-C4' energy: -24.602
flat angles P-C4'-P energy: -18.819
tors. eta vs tors. theta energy: -41.296
Dist. restrs. and SS energy: 0.979 (S_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: 450
Temperature: 1.200000
Total energy: -559.506558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.506558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.722806 (E_RNA)
where:
Base-Base interactions energy: -424.985
where: short stacking energy: -154.888
Base-Backbone interact. energy: 1.878
local terms energy: -137.498435
where:
bonds (distance) C4'-P energy: -22.330
bonds (distance) P-C4' energy: -22.058
flat angles C4'-P-C4' energy: -34.331
flat angles P-C4'-P energy: -19.004
tors. eta vs tors. theta energy: -39.776
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -562.702047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.702047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.868263 (E_RNA)
where:
Base-Base interactions energy: -422.587
where: short stacking energy: -150.891
Base-Backbone interact. energy: -1.900
local terms energy: -138.381634
where:
bonds (distance) C4'-P energy: -19.054
bonds (distance) P-C4' energy: -26.826
flat angles C4'-P-C4' energy: -28.618
flat angles P-C4'-P energy: -20.554
tors. eta vs tors. theta energy: -43.330
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -540.277340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.277340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.543256 (E_RNA)
where:
Base-Base interactions energy: -403.358
where: short stacking energy: -146.215
Base-Backbone interact. energy: -0.485
local terms energy: -136.699759
where:
bonds (distance) C4'-P energy: -21.296
bonds (distance) P-C4' energy: -26.883
flat angles C4'-P-C4' energy: -23.622
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -43.558
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -533.069659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.069659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.928003 (E_RNA)
where:
Base-Base interactions energy: -391.725
where: short stacking energy: -139.117
Base-Backbone interact. energy: 0.658
local terms energy: -142.981596
where:
bonds (distance) C4'-P energy: -24.460
bonds (distance) P-C4' energy: -28.421
flat angles C4'-P-C4' energy: -27.652
flat angles P-C4'-P energy: -20.916
tors. eta vs tors. theta energy: -41.533
Dist. restrs. and SS energy: 0.858 (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: 2
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -642.143674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.143674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.343661 (E_RNA)
where:
Base-Base interactions energy: -465.267
where: short stacking energy: -175.971
Base-Backbone interact. energy: -0.284
local terms energy: -176.792976
where:
bonds (distance) C4'-P energy: -28.898
bonds (distance) P-C4' energy: -35.275
flat angles C4'-P-C4' energy: -31.908
flat angles P-C4'-P energy: -27.093
tors. eta vs tors. theta energy: -53.619
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -638.610426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.610426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.657750 (E_RNA)
where:
Base-Base interactions energy: -472.522
where: short stacking energy: -177.841
Base-Backbone interact. energy: -0.001
local terms energy: -166.134960
where:
bonds (distance) C4'-P energy: -29.869
bonds (distance) P-C4' energy: -25.559
flat angles C4'-P-C4' energy: -31.934
flat angles P-C4'-P energy: -26.323
tors. eta vs tors. theta energy: -52.450
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -618.848436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.848436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.130578 (E_RNA)
where:
Base-Base interactions energy: -457.270
where: short stacking energy: -172.467
Base-Backbone interact. energy: -0.244
local terms energy: -161.615752
where:
bonds (distance) C4'-P energy: -26.604
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -30.849
flat angles P-C4'-P energy: -22.516
tors. eta vs tors. theta energy: -52.234
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -629.563644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.563644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.819740 (E_RNA)
where:
Base-Base interactions energy: -463.719
where: short stacking energy: -174.083
Base-Backbone interact. energy: -0.001
local terms energy: -166.099575
where:
bonds (distance) C4'-P energy: -24.459
bonds (distance) P-C4' energy: -29.124
flat angles C4'-P-C4' energy: -33.522
flat angles P-C4'-P energy: -25.511
tors. eta vs tors. theta energy: -53.484
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -567.095212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.095212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.671253 (E_RNA)
where:
Base-Base interactions energy: -420.317
where: short stacking energy: -146.558
Base-Backbone interact. energy: -0.107
local terms energy: -147.247361
where:
bonds (distance) C4'-P energy: -25.309
bonds (distance) P-C4' energy: -30.795
flat angles C4'-P-C4' energy: -30.419
flat angles P-C4'-P energy: -21.001
tors. eta vs tors. theta energy: -39.724
Dist. restrs. and SS energy: 0.576 (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: 6
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -568.538368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.538368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.379348 (E_RNA)
where:
Base-Base interactions energy: -437.228
where: short stacking energy: -162.874
Base-Backbone interact. energy: -0.908
local terms energy: -139.317394
where:
bonds (distance) C4'-P energy: -22.540
bonds (distance) P-C4' energy: -24.471
flat angles C4'-P-C4' energy: -27.475
flat angles P-C4'-P energy: -23.036
tors. eta vs tors. theta energy: -41.796
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 8.074 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -557.914589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.914589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.915030 (E_RNA)
where:
Base-Base interactions energy: -415.146
where: short stacking energy: -153.040
Base-Backbone interact. energy: 1.922
local terms energy: -145.690620
where:
bonds (distance) C4'-P energy: -25.211
bonds (distance) P-C4' energy: -31.927
flat angles C4'-P-C4' energy: -28.480
flat angles P-C4'-P energy: -21.021
tors. eta vs tors. theta energy: -39.052
Dist. restrs. and SS energy: 1.000 (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: 10
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -558.192799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.192799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.851160 (E_RNA)
where:
Base-Base interactions energy: -416.788
where: short stacking energy: -149.576
Base-Backbone interact. energy: -0.331
local terms energy: -141.732138
where:
bonds (distance) C4'-P energy: -25.242
bonds (distance) P-C4' energy: -26.635
flat angles C4'-P-C4' energy: -29.893
flat angles P-C4'-P energy: -19.101
tors. eta vs tors. theta energy: -40.862
Dist. restrs. and SS energy: 0.658 (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: 7
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -523.101539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.101539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.816894 (E_RNA)
where:
Base-Base interactions energy: -401.139
where: short stacking energy: -139.521
Base-Backbone interact. energy: -1.040
local terms energy: -121.638345
where:
bonds (distance) C4'-P energy: -18.542
bonds (distance) P-C4' energy: -24.734
flat angles C4'-P-C4' energy: -21.086
flat angles P-C4'-P energy: -19.912
tors. eta vs tors. theta energy: -37.365
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -530.319465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.319465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.173559 (E_RNA)
where:
Base-Base interactions energy: -391.472
where: short stacking energy: -149.973
Base-Backbone interact. energy: -0.192
local terms energy: -139.509482
where:
bonds (distance) C4'-P energy: -24.149
bonds (distance) P-C4' energy: -21.228
flat angles C4'-P-C4' energy: -27.097
flat angles P-C4'-P energy: -25.296
tors. eta vs tors. theta energy: -41.740
Dist. restrs. and SS energy: 0.854 (S_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: 452
Temperature: 0.900000
Total energy: -636.994146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.994146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.147304 (E_RNA)
where:
Base-Base interactions energy: -457.864
where: short stacking energy: -173.064
Base-Backbone interact. energy: -0.001
local terms energy: -179.282159
where:
bonds (distance) C4'-P energy: -25.345
bonds (distance) P-C4' energy: -35.736
flat angles C4'-P-C4' energy: -37.519
flat angles P-C4'-P energy: -27.755
tors. eta vs tors. theta energy: -52.928
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -633.236411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.236411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.472979 (E_RNA)
where:
Base-Base interactions energy: -463.246
where: short stacking energy: -180.933
Base-Backbone interact. energy: -0.001
local terms energy: -170.226872
where:
bonds (distance) C4'-P energy: -27.607
bonds (distance) P-C4' energy: -28.675
flat angles C4'-P-C4' energy: -34.144
flat angles P-C4'-P energy: -24.625
tors. eta vs tors. theta energy: -55.175
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -616.534397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.534397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.796825 (E_RNA)
where:
Base-Base interactions energy: -447.586
where: short stacking energy: -162.341
Base-Backbone interact. energy: -0.003
local terms energy: -169.208105
where:
bonds (distance) C4'-P energy: -28.509
bonds (distance) P-C4' energy: -32.038
flat angles C4'-P-C4' energy: -31.081
flat angles P-C4'-P energy: -26.797
tors. eta vs tors. theta energy: -50.782
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -612.489361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.489361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.807830 (E_RNA)
where:
Base-Base interactions energy: -454.381
where: short stacking energy: -179.561
Base-Backbone interact. energy: -0.002
local terms energy: -158.424243
where:
bonds (distance) C4'-P energy: -27.094
bonds (distance) P-C4' energy: -26.123
flat angles C4'-P-C4' energy: -30.629
flat angles P-C4'-P energy: -24.662
tors. eta vs tors. theta energy: -49.917
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -581.213286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.213286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.638891 (E_RNA)
where:
Base-Base interactions energy: -432.058
where: short stacking energy: -158.811
Base-Backbone interact. energy: -0.377
local terms energy: -152.233293
where:
bonds (distance) C4'-P energy: -22.480
bonds (distance) P-C4' energy: -24.490
flat angles C4'-P-C4' energy: -35.483
flat angles P-C4'-P energy: -27.280
tors. eta vs tors. theta energy: -42.500
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.029 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -557.590676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.590676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.141953 (E_RNA)
where:
Base-Base interactions energy: -414.464
where: short stacking energy: -151.374
Base-Backbone interact. energy: -0.052
local terms energy: -145.625944
where:
bonds (distance) C4'-P energy: -19.910
bonds (distance) P-C4' energy: -28.309
flat angles C4'-P-C4' energy: -33.451
flat angles P-C4'-P energy: -22.752
tors. eta vs tors. theta energy: -41.205
Dist. restrs. and SS energy: 2.551 (S_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: 452
Temperature: 1.200000
Total energy: -558.991777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.991777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.039208 (E_RNA)
where:
Base-Base interactions energy: -417.146
where: short stacking energy: -155.425
Base-Backbone interact. energy: -0.340
local terms energy: -142.553336
where:
bonds (distance) C4'-P energy: -30.401
bonds (distance) P-C4' energy: -19.097
flat angles C4'-P-C4' energy: -31.509
flat angles P-C4'-P energy: -21.549
tors. eta vs tors. theta energy: -39.998
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -551.674083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.674083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.193382 (E_RNA)
where:
Base-Base interactions energy: -425.749
where: short stacking energy: -161.061
Base-Backbone interact. energy: 1.206
local terms energy: -127.650716
where:
bonds (distance) C4'-P energy: -16.934
bonds (distance) P-C4' energy: -22.535
flat angles C4'-P-C4' energy: -24.528
flat angles P-C4'-P energy: -20.306
tors. eta vs tors. theta energy: -43.348
Dist. restrs. and SS energy: 0.519 (S_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: -590.844509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.844509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.021258 (E_RNA)
where:
Base-Base interactions energy: -441.999
where: short stacking energy: -166.209
Base-Backbone interact. energy: -0.135
local terms energy: -148.924716
where:
bonds (distance) C4'-P energy: -22.347
bonds (distance) P-C4' energy: -24.218
flat angles C4'-P-C4' energy: -31.746
flat angles P-C4'-P energy: -18.593
tors. eta vs tors. theta energy: -52.021
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -515.663928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.663928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.179535 (E_RNA)
where:
Base-Base interactions energy: -395.093
where: short stacking energy: -140.212
Base-Backbone interact. energy: 1.262
local terms energy: -123.348630
where:
bonds (distance) C4'-P energy: -15.639
bonds (distance) P-C4' energy: -27.191
flat angles C4'-P-C4' energy: -25.623
flat angles P-C4'-P energy: -21.254
tors. eta vs tors. theta energy: -33.643
Dist. restrs. and SS energy: 1.516 (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: 453
Temperature: 0.900000
Total energy: -628.960516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.960516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.246844 (E_RNA)
where:
Base-Base interactions energy: -464.363
where: short stacking energy: -179.307
Base-Backbone interact. energy: -0.005
local terms energy: -165.431739
where:
bonds (distance) C4'-P energy: -24.863
bonds (distance) P-C4' energy: -30.270
flat angles C4'-P-C4' energy: -30.253
flat angles P-C4'-P energy: -29.619
tors. eta vs tors. theta energy: -50.427
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -640.453813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.453813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.570372 (E_RNA)
where:
Base-Base interactions energy: -466.453
where: short stacking energy: -180.089
Base-Backbone interact. energy: -0.239
local terms energy: -173.888438
where:
bonds (distance) C4'-P energy: -26.853
bonds (distance) P-C4' energy: -32.168
flat angles C4'-P-C4' energy: -33.474
flat angles P-C4'-P energy: -26.334
tors. eta vs tors. theta energy: -55.058
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -605.901060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.901060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.456630 (E_RNA)
where:
Base-Base interactions energy: -453.265
where: short stacking energy: -171.248
Base-Backbone interact. energy: -0.141
local terms energy: -153.051016
where:
bonds (distance) C4'-P energy: -25.599
bonds (distance) P-C4' energy: -26.223
flat angles C4'-P-C4' energy: -28.663
flat angles P-C4'-P energy: -23.278
tors. eta vs tors. theta energy: -49.288
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -598.398624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.398624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.504956 (E_RNA)
where:
Base-Base interactions energy: -443.352
where: short stacking energy: -165.462
Base-Backbone interact. energy: 3.321
local terms energy: -159.474507
where:
bonds (distance) C4'-P energy: -28.519
bonds (distance) P-C4' energy: -30.791
flat angles C4'-P-C4' energy: -35.547
flat angles P-C4'-P energy: -22.603
tors. eta vs tors. theta energy: -42.015
Dist. restrs. and SS energy: 1.106 (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: 4
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -616.360933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.360933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.955978 (E_RNA)
where:
Base-Base interactions energy: -445.572
where: short stacking energy: -166.539
Base-Backbone interact. energy: -0.239
local terms energy: -171.144951
where:
bonds (distance) C4'-P energy: -30.864
bonds (distance) P-C4' energy: -29.277
flat angles C4'-P-C4' energy: -34.687
flat angles P-C4'-P energy: -25.895
tors. eta vs tors. theta energy: -50.422
Dist. restrs. and SS energy: 0.595 (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: 10
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -571.239980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.239980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.541424 (E_RNA)
where:
Base-Base interactions energy: -421.651
where: short stacking energy: -151.736
Base-Backbone interact. energy: 1.606
local terms energy: -151.496384
where:
bonds (distance) C4'-P energy: -25.393
bonds (distance) P-C4' energy: -27.038
flat angles C4'-P-C4' energy: -31.300
flat angles P-C4'-P energy: -25.554
tors. eta vs tors. theta energy: -42.211
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -544.714211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.714211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.699255 (E_RNA)
where:
Base-Base interactions energy: -404.145
where: short stacking energy: -145.646
Base-Backbone interact. energy: -0.018
local terms energy: -141.536489
where:
bonds (distance) C4'-P energy: -27.094
bonds (distance) P-C4' energy: -29.594
flat angles C4'-P-C4' energy: -24.019
flat angles P-C4'-P energy: -21.761
tors. eta vs tors. theta energy: -39.068
Dist. restrs. and SS energy: 0.985 (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: 3
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -584.600362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.600362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.101112 (E_RNA)
where:
Base-Base interactions energy: -438.867
where: short stacking energy: -167.310
Base-Backbone interact. energy: -0.006
local terms energy: -146.227962
where:
bonds (distance) C4'-P energy: -21.696
bonds (distance) P-C4' energy: -27.107
flat angles C4'-P-C4' energy: -29.720
flat angles P-C4'-P energy: -18.743
tors. eta vs tors. theta energy: -48.962
Dist. restrs. and SS energy: 0.501 (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: 9
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -536.333480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.333480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.141493 (E_RNA)
where:
Base-Base interactions energy: -406.875
where: short stacking energy: -154.652
Base-Backbone interact. energy: 2.241
local terms energy: -132.507161
where:
bonds (distance) C4'-P energy: -26.076
bonds (distance) P-C4' energy: -21.365
flat angles C4'-P-C4' energy: -29.581
flat angles P-C4'-P energy: -13.182
tors. eta vs tors. theta energy: -42.302
Dist. restrs. and SS energy: 0.808 (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: 453
Temperature: 1.350000
Total energy: -490.175666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.175666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.179631 (E_RNA)
where:
Base-Base interactions energy: -377.969
where: short stacking energy: -129.899
Base-Backbone interact. energy: 2.294
local terms energy: -115.504591
where:
bonds (distance) C4'-P energy: -15.305
bonds (distance) P-C4' energy: -20.046
flat angles C4'-P-C4' energy: -27.960
flat angles P-C4'-P energy: -18.420
tors. eta vs tors. theta energy: -33.773
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -639.055028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.055028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.216437 (E_RNA)
where:
Base-Base interactions energy: -473.920
where: short stacking energy: -180.656
Base-Backbone interact. energy: -0.001
local terms energy: -165.718902
where:
bonds (distance) C4'-P energy: -27.206
bonds (distance) P-C4' energy: -27.728
flat angles C4'-P-C4' energy: -33.076
flat angles P-C4'-P energy: -24.572
tors. eta vs tors. theta energy: -53.138
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -632.891166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.891166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.989661 (E_RNA)
where:
Base-Base interactions energy: -461.124
where: short stacking energy: -179.128
Base-Backbone interact. energy: -0.165
local terms energy: -171.700834
where:
bonds (distance) C4'-P energy: -32.064
bonds (distance) P-C4' energy: -27.720
flat angles C4'-P-C4' energy: -32.078
flat angles P-C4'-P energy: -26.988
tors. eta vs tors. theta energy: -52.850
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -606.908412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.908412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.283048 (E_RNA)
where:
Base-Base interactions energy: -441.563
where: short stacking energy: -162.988
Base-Backbone interact. energy: -0.018
local terms energy: -165.701884
where:
bonds (distance) C4'-P energy: -23.119
bonds (distance) P-C4' energy: -34.487
flat angles C4'-P-C4' energy: -33.882
flat angles P-C4'-P energy: -22.150
tors. eta vs tors. theta energy: -52.064
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -586.362863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.362863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.800347 (E_RNA)
where:
Base-Base interactions energy: -438.459
where: short stacking energy: -161.190
Base-Backbone interact. energy: 0.730
local terms energy: -149.071502
where:
bonds (distance) C4'-P energy: -25.999
bonds (distance) P-C4' energy: -22.824
flat angles C4'-P-C4' energy: -34.044
flat angles P-C4'-P energy: -25.880
tors. eta vs tors. theta energy: -40.325
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -613.439369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.439369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.635706 (E_RNA)
where:
Base-Base interactions energy: -458.438
where: short stacking energy: -172.645
Base-Backbone interact. energy: -0.004
local terms energy: -155.194173
where:
bonds (distance) C4'-P energy: -19.198
bonds (distance) P-C4' energy: -30.934
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -27.196
tors. eta vs tors. theta energy: -49.067
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -560.022713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.022713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.493441 (E_RNA)
where:
Base-Base interactions energy: -413.075
where: short stacking energy: -149.108
Base-Backbone interact. energy: 1.620
local terms energy: -149.038093
where:
bonds (distance) C4'-P energy: -19.298
bonds (distance) P-C4' energy: -32.331
flat angles C4'-P-C4' energy: -33.343
flat angles P-C4'-P energy: -20.744
tors. eta vs tors. theta energy: -43.323
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -582.604234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.604234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.647441 (E_RNA)
where:
Base-Base interactions energy: -442.805
where: short stacking energy: -164.735
Base-Backbone interact. energy: -0.003
local terms energy: -139.839205
where:
bonds (distance) C4'-P energy: -18.690
bonds (distance) P-C4' energy: -26.281
flat angles C4'-P-C4' energy: -26.324
flat angles P-C4'-P energy: -19.616
tors. eta vs tors. theta energy: -48.928
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -549.843634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.843634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.088179 (E_RNA)
where:
Base-Base interactions energy: -388.720
where: short stacking energy: -141.584
Base-Backbone interact. energy: 1.049
local terms energy: -163.417035
where:
bonds (distance) C4'-P energy: -31.085
bonds (distance) P-C4' energy: -28.856
flat angles C4'-P-C4' energy: -35.262
flat angles P-C4'-P energy: -23.745
tors. eta vs tors. theta energy: -44.468
Dist. restrs. and SS energy: 1.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -525.392880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.392880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.658069 (E_RNA)
where:
Base-Base interactions energy: -396.573
where: short stacking energy: -150.557
Base-Backbone interact. energy: 1.739
local terms energy: -131.824673
where:
bonds (distance) C4'-P energy: -31.557
bonds (distance) P-C4' energy: -19.728
flat angles C4'-P-C4' energy: -25.084
flat angles P-C4'-P energy: -16.336
tors. eta vs tors. theta energy: -39.120
Dist. restrs. and SS energy: 1.265 (S_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: 454
Temperature: 1.350000
Total energy: -481.779669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.779669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.301860 (E_RNA)
where:
Base-Base interactions energy: -376.986
where: short stacking energy: -142.765
Base-Backbone interact. energy: -0.452
local terms energy: -110.863908
where:
bonds (distance) C4'-P energy: -18.151
bonds (distance) P-C4' energy: -10.850
flat angles C4'-P-C4' energy: -26.661
flat angles P-C4'-P energy: -17.994
tors. eta vs tors. theta energy: -37.208
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: 1, replica: 5
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -636.410195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.410195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.618919 (E_RNA)
where:
Base-Base interactions energy: -465.812
where: short stacking energy: -184.665
Base-Backbone interact. energy: -0.002
local terms energy: -170.804102
where:
bonds (distance) C4'-P energy: -28.269
bonds (distance) P-C4' energy: -33.578
flat angles C4'-P-C4' energy: -30.954
flat angles P-C4'-P energy: -25.230
tors. eta vs tors. theta energy: -52.773
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -627.558764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.558764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.848435 (E_RNA)
where:
Base-Base interactions energy: -460.479
where: short stacking energy: -177.933
Base-Backbone interact. energy: -0.002
local terms energy: -167.614669
where:
bonds (distance) C4'-P energy: -30.558
bonds (distance) P-C4' energy: -25.305
flat angles C4'-P-C4' energy: -32.624
flat angles P-C4'-P energy: -27.338
tors. eta vs tors. theta energy: -51.789
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -622.119183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.119183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.483184 (E_RNA)
where:
Base-Base interactions energy: -467.504
where: short stacking energy: -176.827
Base-Backbone interact. energy: -0.004
local terms energy: -154.975692
where:
bonds (distance) C4'-P energy: -24.901
bonds (distance) P-C4' energy: -19.886
flat angles C4'-P-C4' energy: -32.973
flat angles P-C4'-P energy: -24.947
tors. eta vs tors. theta energy: -52.268
Dist. restrs. and SS energy: 0.364 (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: 4
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -618.481457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.481457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.986159 (E_RNA)
where:
Base-Base interactions energy: -450.483
where: short stacking energy: -171.063
Base-Backbone interact. energy: -0.002
local terms energy: -168.500706
where:
bonds (distance) C4'-P energy: -25.668
bonds (distance) P-C4' energy: -29.429
flat angles C4'-P-C4' energy: -34.883
flat angles P-C4'-P energy: -27.265
tors. eta vs tors. theta energy: -51.256
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -575.104742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.104742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.626634 (E_RNA)
where:
Base-Base interactions energy: -430.211
where: short stacking energy: -162.157
Base-Backbone interact. energy: -1.068
local terms energy: -145.022695
where:
bonds (distance) C4'-P energy: -27.316
bonds (distance) P-C4' energy: -13.632
flat angles C4'-P-C4' energy: -31.530
flat angles P-C4'-P energy: -30.167
tors. eta vs tors. theta energy: -42.378
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -592.674307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.674307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.076492 (E_RNA)
where:
Base-Base interactions energy: -447.216
where: short stacking energy: -163.606
Base-Backbone interact. energy: -0.003
local terms energy: -147.038230
where:
bonds (distance) C4'-P energy: -25.743
bonds (distance) P-C4' energy: -18.720
flat angles C4'-P-C4' energy: -26.886
flat angles P-C4'-P energy: -23.570
tors. eta vs tors. theta energy: -52.120
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -566.910585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.910585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.638591 (E_RNA)
where:
Base-Base interactions energy: -427.146
where: short stacking energy: -156.807
Base-Backbone interact. energy: 0.036
local terms energy: -140.529101
where:
bonds (distance) C4'-P energy: -25.292
bonds (distance) P-C4' energy: -20.281
flat angles C4'-P-C4' energy: -29.388
flat angles P-C4'-P energy: -22.733
tors. eta vs tors. theta energy: -42.836
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -559.528139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.528139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.710764 (E_RNA)
where:
Base-Base interactions energy: -417.259
where: short stacking energy: -153.794
Base-Backbone interact. energy: 1.291
local terms energy: -144.742543
where:
bonds (distance) C4'-P energy: -25.818
bonds (distance) P-C4' energy: -31.073
flat angles C4'-P-C4' energy: -26.211
flat angles P-C4'-P energy: -18.827
tors. eta vs tors. theta energy: -42.813
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -536.209280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.209280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.984867 (E_RNA)
where:
Base-Base interactions energy: -391.925
where: short stacking energy: -148.219
Base-Backbone interact. energy: -0.665
local terms energy: -144.394702
where:
bonds (distance) C4'-P energy: -21.893
bonds (distance) P-C4' energy: -28.736
flat angles C4'-P-C4' energy: -28.748
flat angles P-C4'-P energy: -25.365
tors. eta vs tors. theta energy: -39.653
Dist. restrs. and SS energy: 0.776 (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: 455
Temperature: 1.350000
Total energy: -491.979131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.979131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.898612 (E_RNA)
where:
Base-Base interactions energy: -371.709
where: short stacking energy: -131.702
Base-Backbone interact. energy: -0.428
local terms energy: -125.761694
where:
bonds (distance) C4'-P energy: -20.030
bonds (distance) P-C4' energy: -21.434
flat angles C4'-P-C4' energy: -25.553
flat angles P-C4'-P energy: -21.766
tors. eta vs tors. theta energy: -36.979
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: 1, replica: 2
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -631.491660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.491660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.744315 (E_RNA)
where:
Base-Base interactions energy: -469.887
where: short stacking energy: -177.291
Base-Backbone interact. energy: -0.011
local terms energy: -161.846243
where:
bonds (distance) C4'-P energy: -20.069
bonds (distance) P-C4' energy: -30.770
flat angles C4'-P-C4' energy: -34.395
flat angles P-C4'-P energy: -25.484
tors. eta vs tors. theta energy: -51.128
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -632.286704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.286704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.516366 (E_RNA)
where:
Base-Base interactions energy: -462.999
where: short stacking energy: -176.299
Base-Backbone interact. energy: -0.635
local terms energy: -168.882294
where:
bonds (distance) C4'-P energy: -27.570
bonds (distance) P-C4' energy: -27.891
flat angles C4'-P-C4' energy: -35.765
flat angles P-C4'-P energy: -22.984
tors. eta vs tors. theta energy: -54.673
Dist. restrs. and SS energy: 0.230 (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: 456
Temperature: 1.000000
Total energy: -632.344801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.344801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.608906 (E_RNA)
where:
Base-Base interactions energy: -457.554
where: short stacking energy: -172.296
Base-Backbone interact. energy: -0.156
local terms energy: -174.897945
where:
bonds (distance) C4'-P energy: -28.932
bonds (distance) P-C4' energy: -31.198
flat angles C4'-P-C4' energy: -35.748
flat angles P-C4'-P energy: -25.377
tors. eta vs tors. theta energy: -53.644
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -613.900723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.900723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.111622 (E_RNA)
where:
Base-Base interactions energy: -447.475
where: short stacking energy: -171.539
Base-Backbone interact. energy: -0.014
local terms energy: -166.622544
where:
bonds (distance) C4'-P energy: -30.394
bonds (distance) P-C4' energy: -27.122
flat angles C4'-P-C4' energy: -32.286
flat angles P-C4'-P energy: -25.554
tors. eta vs tors. theta energy: -51.268
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -612.788208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.788208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.879728 (E_RNA)
where:
Base-Base interactions energy: -453.148
where: short stacking energy: -169.837
Base-Backbone interact. energy: -0.001
local terms energy: -159.731233
where:
bonds (distance) C4'-P energy: -22.692
bonds (distance) P-C4' energy: -30.749
flat angles C4'-P-C4' energy: -28.738
flat angles P-C4'-P energy: -26.203
tors. eta vs tors. theta energy: -51.349
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -570.623180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.623180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.103342 (E_RNA)
where:
Base-Base interactions energy: -422.016
where: short stacking energy: -157.193
Base-Backbone interact. energy: 3.655
local terms energy: -153.835331
where:
bonds (distance) C4'-P energy: -27.392
bonds (distance) P-C4' energy: -30.868
flat angles C4'-P-C4' energy: -34.599
flat angles P-C4'-P energy: -19.855
tors. eta vs tors. theta energy: -41.121
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -541.972348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.972348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.658768 (E_RNA)
where:
Base-Base interactions energy: -396.994
where: short stacking energy: -151.553
Base-Backbone interact. energy: 0.910
local terms energy: -148.573892
where:
bonds (distance) C4'-P energy: -31.974
bonds (distance) P-C4' energy: -23.551
flat angles C4'-P-C4' energy: -29.806
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -40.961
Dist. restrs. and SS energy: 2.686 (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: 456
Temperature: 1.250000
Total energy: -554.179592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.179592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.388581 (E_RNA)
where:
Base-Base interactions energy: -410.785
where: short stacking energy: -151.551
Base-Backbone interact. energy: -0.614
local terms energy: -143.989728
where:
bonds (distance) C4'-P energy: -22.753
bonds (distance) P-C4' energy: -25.116
flat angles C4'-P-C4' energy: -28.555
flat angles P-C4'-P energy: -23.075
tors. eta vs tors. theta energy: -44.491
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -495.235942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.235942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.597669 (E_RNA)
where:
Base-Base interactions energy: -381.413
where: short stacking energy: -143.600
Base-Backbone interact. energy: 3.370
local terms energy: -119.554409
where:
bonds (distance) C4'-P energy: -9.820
bonds (distance) P-C4' energy: -23.348
flat angles C4'-P-C4' energy: -31.047
flat angles P-C4'-P energy: -22.333
tors. eta vs tors. theta energy: -33.007
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -539.170553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.170553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.119123 (E_RNA)
where:
Base-Base interactions energy: -398.759
where: short stacking energy: -150.012
Base-Backbone interact. energy: -0.171
local terms energy: -142.188806
where:
bonds (distance) C4'-P energy: -27.912
bonds (distance) P-C4' energy: -21.294
flat angles C4'-P-C4' energy: -29.921
flat angles P-C4'-P energy: -21.319
tors. eta vs tors. theta energy: -41.743
Dist. restrs. and SS energy: 1.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -640.166920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.166920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.714718 (E_RNA)
where:
Base-Base interactions energy: -470.570
where: short stacking energy: -181.362
Base-Backbone interact. energy: -0.002
local terms energy: -170.143270
where:
bonds (distance) C4'-P energy: -25.753
bonds (distance) P-C4' energy: -27.944
flat angles C4'-P-C4' energy: -31.909
flat angles P-C4'-P energy: -31.065
tors. eta vs tors. theta energy: -53.472
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -641.090881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.090881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.276832 (E_RNA)
where:
Base-Base interactions energy: -473.695
where: short stacking energy: -182.242
Base-Backbone interact. energy: -0.000
local terms energy: -167.581774
where:
bonds (distance) C4'-P energy: -28.716
bonds (distance) P-C4' energy: -28.436
flat angles C4'-P-C4' energy: -32.394
flat angles P-C4'-P energy: -25.450
tors. eta vs tors. theta energy: -52.586
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -615.203045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.203045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.714792 (E_RNA)
where:
Base-Base interactions energy: -451.532
where: short stacking energy: -173.009
Base-Backbone interact. energy: -0.214
local terms energy: -163.969426
where:
bonds (distance) C4'-P energy: -23.195
bonds (distance) P-C4' energy: -31.976
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -25.496
tors. eta vs tors. theta energy: -51.545
Dist. restrs. and SS energy: 0.512 (S_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: 457
Temperature: 1.050000
Total energy: -617.688807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.688807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.199857 (E_RNA)
where:
Base-Base interactions energy: -458.306
where: short stacking energy: -175.910
Base-Backbone interact. energy: -0.004
local terms energy: -159.889437
where:
bonds (distance) C4'-P energy: -28.563
bonds (distance) P-C4' energy: -24.571
flat angles C4'-P-C4' energy: -32.133
flat angles P-C4'-P energy: -23.206
tors. eta vs tors. theta energy: -51.417
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -611.212491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.212491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.378279 (E_RNA)
where:
Base-Base interactions energy: -449.415
where: short stacking energy: -166.998
Base-Backbone interact. energy: -0.040
local terms energy: -161.923374
where:
bonds (distance) C4'-P energy: -27.037
bonds (distance) P-C4' energy: -25.058
flat angles C4'-P-C4' energy: -33.941
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -54.110
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -560.374848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.374848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.313765 (E_RNA)
where:
Base-Base interactions energy: -422.205
where: short stacking energy: -155.319
Base-Backbone interact. energy: 0.392
local terms energy: -139.500636
where:
bonds (distance) C4'-P energy: -23.030
bonds (distance) P-C4' energy: -19.942
flat angles C4'-P-C4' energy: -30.474
flat angles P-C4'-P energy: -22.362
tors. eta vs tors. theta energy: -43.692
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -558.050143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.050143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.218292 (E_RNA)
where:
Base-Base interactions energy: -425.727
where: short stacking energy: -162.875
Base-Backbone interact. energy: 1.052
local terms energy: -134.869442
where:
bonds (distance) C4'-P energy: -16.227
bonds (distance) P-C4' energy: -25.660
flat angles C4'-P-C4' energy: -28.910
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -42.979
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -528.198017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.198017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.863104 (E_RNA)
where:
Base-Base interactions energy: -399.229
where: short stacking energy: -149.030
Base-Backbone interact. energy: -0.538
local terms energy: -129.096493
where:
bonds (distance) C4'-P energy: -22.395
bonds (distance) P-C4' energy: -25.096
flat angles C4'-P-C4' energy: -25.631
flat angles P-C4'-P energy: -20.110
tors. eta vs tors. theta energy: -35.864
Dist. restrs. and SS energy: 0.665 (S_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: 457
Temperature: 1.300000
Total energy: -544.777587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.777587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.927574 (E_RNA)
where:
Base-Base interactions energy: -405.939
where: short stacking energy: -144.824
Base-Backbone interact. energy: 0.944
local terms energy: -140.933242
where:
bonds (distance) C4'-P energy: -26.472
bonds (distance) P-C4' energy: -24.438
flat angles C4'-P-C4' energy: -25.895
flat angles P-C4'-P energy: -21.077
tors. eta vs tors. theta energy: -43.052
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -532.403757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.403757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.266344 (E_RNA)
where:
Base-Base interactions energy: -398.131
where: short stacking energy: -152.031
Base-Backbone interact. energy: 5.021
local terms energy: -141.156823
where:
bonds (distance) C4'-P energy: -24.072
bonds (distance) P-C4' energy: -20.286
flat angles C4'-P-C4' energy: -31.343
flat angles P-C4'-P energy: -23.140
tors. eta vs tors. theta energy: -42.316
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -634.919955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.919955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.114368 (E_RNA)
where:
Base-Base interactions energy: -462.834
where: short stacking energy: -179.963
Base-Backbone interact. energy: -0.652
local terms energy: -171.628239
where:
bonds (distance) C4'-P energy: -23.736
bonds (distance) P-C4' energy: -34.602
flat angles C4'-P-C4' energy: -33.180
flat angles P-C4'-P energy: -26.940
tors. eta vs tors. theta energy: -53.171
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -633.110855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.110855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.970828 (E_RNA)
where:
Base-Base interactions energy: -463.171
where: short stacking energy: -178.374
Base-Backbone interact. energy: -0.561
local terms energy: -170.238863
where:
bonds (distance) C4'-P energy: -24.230
bonds (distance) P-C4' energy: -32.045
flat angles C4'-P-C4' energy: -33.390
flat angles P-C4'-P energy: -25.422
tors. eta vs tors. theta energy: -55.152
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -620.867007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.867007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.236491 (E_RNA)
where:
Base-Base interactions energy: -450.504
where: short stacking energy: -172.885
Base-Backbone interact. energy: -0.003
local terms energy: -170.729628
where:
bonds (distance) C4'-P energy: -27.853
bonds (distance) P-C4' energy: -33.041
flat angles C4'-P-C4' energy: -32.542
flat angles P-C4'-P energy: -25.460
tors. eta vs tors. theta energy: -51.833
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -616.149388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.149388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.230702 (E_RNA)
where:
Base-Base interactions energy: -456.365
where: short stacking energy: -173.523
Base-Backbone interact. energy: -0.184
local terms energy: -160.052379
where:
bonds (distance) C4'-P energy: -22.216
bonds (distance) P-C4' energy: -29.050
flat angles C4'-P-C4' energy: -32.566
flat angles P-C4'-P energy: -24.422
tors. eta vs tors. theta energy: -51.799
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -612.031591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.031591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.661357 (E_RNA)
where:
Base-Base interactions energy: -444.842
where: short stacking energy: -168.849
Base-Backbone interact. energy: -0.002
local terms energy: -167.817577
where:
bonds (distance) C4'-P energy: -29.183
bonds (distance) P-C4' energy: -28.461
flat angles C4'-P-C4' energy: -32.303
flat angles P-C4'-P energy: -25.647
tors. eta vs tors. theta energy: -52.223
Dist. restrs. and SS energy: 0.630 (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: 1
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -557.047091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.047091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.769213 (E_RNA)
where:
Base-Base interactions energy: -422.363
where: short stacking energy: -153.137
Base-Backbone interact. energy: 0.108
local terms energy: -136.539716
where:
bonds (distance) C4'-P energy: -24.998
bonds (distance) P-C4' energy: -21.473
flat angles C4'-P-C4' energy: -30.628
flat angles P-C4'-P energy: -17.986
tors. eta vs tors. theta energy: -41.454
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -559.843242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.843242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.574479 (E_RNA)
where:
Base-Base interactions energy: -412.727
where: short stacking energy: -157.988
Base-Backbone interact. energy: 2.218
local terms energy: -151.154139
where:
bonds (distance) C4'-P energy: -31.108
bonds (distance) P-C4' energy: -30.482
flat angles C4'-P-C4' energy: -29.338
flat angles P-C4'-P energy: -18.412
tors. eta vs tors. theta energy: -41.815
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -536.749608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.749608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.899378 (E_RNA)
where:
Base-Base interactions energy: -401.919
where: short stacking energy: -146.081
Base-Backbone interact. energy: 0.741
local terms energy: -136.720693
where:
bonds (distance) C4'-P energy: -24.940
bonds (distance) P-C4' energy: -18.887
flat angles C4'-P-C4' energy: -31.936
flat angles P-C4'-P energy: -22.172
tors. eta vs tors. theta energy: -38.786
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -534.997992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.997992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.208519 (E_RNA)
where:
Base-Base interactions energy: -391.807
where: short stacking energy: -146.859
Base-Backbone interact. energy: -0.122
local terms energy: -146.279033
where:
bonds (distance) C4'-P energy: -25.233
bonds (distance) P-C4' energy: -26.535
flat angles C4'-P-C4' energy: -35.240
flat angles P-C4'-P energy: -18.495
tors. eta vs tors. theta energy: -40.776
Dist. restrs. and SS energy: 3.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -524.509663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.509663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.998904 (E_RNA)
where:
Base-Base interactions energy: -399.039
where: short stacking energy: -141.475
Base-Backbone interact. energy: 7.026
local terms energy: -137.986489
where:
bonds (distance) C4'-P energy: -23.071
bonds (distance) P-C4' energy: -21.238
flat angles C4'-P-C4' energy: -32.746
flat angles P-C4'-P energy: -20.632
tors. eta vs tors. theta energy: -40.300
Dist. restrs. and SS energy: 5.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -638.525875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.525875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.627204 (E_RNA)
where:
Base-Base interactions energy: -472.450
where: short stacking energy: -177.884
Base-Backbone interact. energy: -0.000
local terms energy: -166.176386
where:
bonds (distance) C4'-P energy: -24.283
bonds (distance) P-C4' energy: -28.321
flat angles C4'-P-C4' energy: -35.049
flat angles P-C4'-P energy: -25.983
tors. eta vs tors. theta energy: -52.541
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -630.264327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.264327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.605059 (E_RNA)
where:
Base-Base interactions energy: -464.355
where: short stacking energy: -180.015
Base-Backbone interact. energy: -0.282
local terms energy: -166.409232
where:
bonds (distance) C4'-P energy: -28.874
bonds (distance) P-C4' energy: -29.784
flat angles C4'-P-C4' energy: -35.950
flat angles P-C4'-P energy: -21.650
tors. eta vs tors. theta energy: -50.152
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -627.526787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.526787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.874274 (E_RNA)
where:
Base-Base interactions energy: -465.776
where: short stacking energy: -178.445
Base-Backbone interact. energy: -0.244
local terms energy: -161.854448
where:
bonds (distance) C4'-P energy: -24.983
bonds (distance) P-C4' energy: -27.801
flat angles C4'-P-C4' energy: -33.436
flat angles P-C4'-P energy: -24.095
tors. eta vs tors. theta energy: -51.539
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -624.531256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.531256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.817660 (E_RNA)
where:
Base-Base interactions energy: -453.147
where: short stacking energy: -177.759
Base-Backbone interact. energy: -0.007
local terms energy: -171.663887
where:
bonds (distance) C4'-P energy: -30.774
bonds (distance) P-C4' energy: -32.327
flat angles C4'-P-C4' energy: -33.108
flat angles P-C4'-P energy: -23.676
tors. eta vs tors. theta energy: -51.779
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -605.905142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.905142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.978868 (E_RNA)
where:
Base-Base interactions energy: -438.789
where: short stacking energy: -165.855
Base-Backbone interact. energy: -0.009
local terms energy: -168.040905
where:
bonds (distance) C4'-P energy: -31.109
bonds (distance) P-C4' energy: -28.057
flat angles C4'-P-C4' energy: -34.179
flat angles P-C4'-P energy: -25.111
tors. eta vs tors. theta energy: -49.585
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -581.041612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.041612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.433591 (E_RNA)
where:
Base-Base interactions energy: -440.725
where: short stacking energy: -173.713
Base-Backbone interact. energy: 1.457
local terms energy: -142.165796
where:
bonds (distance) C4'-P energy: -12.763
bonds (distance) P-C4' energy: -29.208
flat angles C4'-P-C4' energy: -35.040
flat angles P-C4'-P energy: -23.604
tors. eta vs tors. theta energy: -41.552
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -546.903645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.903645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.949054 (E_RNA)
where:
Base-Base interactions energy: -406.766
where: short stacking energy: -150.051
Base-Backbone interact. energy: -0.213
local terms energy: -140.970041
where:
bonds (distance) C4'-P energy: -25.331
bonds (distance) P-C4' energy: -23.779
flat angles C4'-P-C4' energy: -27.672
flat angles P-C4'-P energy: -22.172
tors. eta vs tors. theta energy: -42.015
Dist. restrs. and SS energy: 1.045 (S_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: 459
Temperature: 1.250000
Total energy: -554.113533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.113533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.849801 (E_RNA)
where:
Base-Base interactions energy: -411.012
where: short stacking energy: -149.904
Base-Backbone interact. energy: 1.985
local terms energy: -145.822943
where:
bonds (distance) C4'-P energy: -23.487
bonds (distance) P-C4' energy: -26.657
flat angles C4'-P-C4' energy: -32.200
flat angles P-C4'-P energy: -21.466
tors. eta vs tors. theta energy: -42.013
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -536.241433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.241433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.492053 (E_RNA)
where:
Base-Base interactions energy: -400.697
where: short stacking energy: -154.091
Base-Backbone interact. energy: 1.098
local terms energy: -141.893014
where:
bonds (distance) C4'-P energy: -24.772
bonds (distance) P-C4' energy: -31.775
flat angles C4'-P-C4' energy: -29.424
flat angles P-C4'-P energy: -15.391
tors. eta vs tors. theta energy: -40.530
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: 459
Temperature: 1.350000
Total energy: -524.272978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.272978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.247778 (E_RNA)
where:
Base-Base interactions energy: -395.110
where: short stacking energy: -148.412
Base-Backbone interact. energy: -0.152
local terms energy: -132.985510
where:
bonds (distance) C4'-P energy: -14.110
bonds (distance) P-C4' energy: -26.738
flat angles C4'-P-C4' energy: -29.654
flat angles P-C4'-P energy: -18.800
tors. eta vs tors. theta energy: -43.684
Dist. restrs. and SS energy: 3.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -631.860812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.860812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.264627 (E_RNA)
where:
Base-Base interactions energy: -467.227
where: short stacking energy: -182.513
Base-Backbone interact. energy: -0.129
local terms energy: -164.909096
where:
bonds (distance) C4'-P energy: -30.305
bonds (distance) P-C4' energy: -23.615
flat angles C4'-P-C4' energy: -35.648
flat angles P-C4'-P energy: -26.019
tors. eta vs tors. theta energy: -49.322
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -632.673213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.673213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.056066 (E_RNA)
where:
Base-Base interactions energy: -460.868
where: short stacking energy: -180.760
Base-Backbone interact. energy: -0.001
local terms energy: -172.503120
where:
bonds (distance) C4'-P energy: -27.038
bonds (distance) P-C4' energy: -32.488
flat angles C4'-P-C4' energy: -32.240
flat angles P-C4'-P energy: -28.100
tors. eta vs tors. theta energy: -52.637
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -625.125758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.125758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.530414 (E_RNA)
where:
Base-Base interactions energy: -462.792
where: short stacking energy: -176.441
Base-Backbone interact. energy: -0.003
local terms energy: -162.735917
where:
bonds (distance) C4'-P energy: -26.042
bonds (distance) P-C4' energy: -26.040
flat angles C4'-P-C4' energy: -34.740
flat angles P-C4'-P energy: -24.776
tors. eta vs tors. theta energy: -51.138
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -611.857667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.857667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.091922 (E_RNA)
where:
Base-Base interactions energy: -459.359
where: short stacking energy: -173.359
Base-Backbone interact. energy: -0.157
local terms energy: -152.576347
where:
bonds (distance) C4'-P energy: -18.698
bonds (distance) P-C4' energy: -28.580
flat angles C4'-P-C4' energy: -32.974
flat angles P-C4'-P energy: -18.458
tors. eta vs tors. theta energy: -53.867
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -607.856048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.856048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.123353 (E_RNA)
where:
Base-Base interactions energy: -441.708
where: short stacking energy: -171.186
Base-Backbone interact. energy: -0.001
local terms energy: -166.611649
where:
bonds (distance) C4'-P energy: -33.567
bonds (distance) P-C4' energy: -20.482
flat angles C4'-P-C4' energy: -33.033
flat angles P-C4'-P energy: -27.099
tors. eta vs tors. theta energy: -52.430
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -570.292278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.292278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.614831 (E_RNA)
where:
Base-Base interactions energy: -420.409
where: short stacking energy: -157.767
Base-Backbone interact. energy: 0.177
local terms energy: -150.383409
where:
bonds (distance) C4'-P energy: -25.480
bonds (distance) P-C4' energy: -28.337
flat angles C4'-P-C4' energy: -32.516
flat angles P-C4'-P energy: -18.209
tors. eta vs tors. theta energy: -45.841
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -569.326182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.326182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.670499 (E_RNA)
where:
Base-Base interactions energy: -417.448
where: short stacking energy: -150.438
Base-Backbone interact. energy: -2.195
local terms energy: -151.027045
where:
bonds (distance) C4'-P energy: -26.610
bonds (distance) P-C4' energy: -26.149
flat angles C4'-P-C4' energy: -32.980
flat angles P-C4'-P energy: -23.580
tors. eta vs tors. theta energy: -41.708
Dist. restrs. and SS energy: 1.344 (S_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: 460
Temperature: 1.250000
Total energy: -551.504006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.504006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.839631 (E_RNA)
where:
Base-Base interactions energy: -403.740
where: short stacking energy: -151.273
Base-Backbone interact. energy: 1.676
local terms energy: -150.775536
where:
bonds (distance) C4'-P energy: -24.630
bonds (distance) P-C4' energy: -26.904
flat angles C4'-P-C4' energy: -28.472
flat angles P-C4'-P energy: -25.093
tors. eta vs tors. theta energy: -45.676
Dist. restrs. and SS energy: 1.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -524.110476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.110476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.908685 (E_RNA)
where:
Base-Base interactions energy: -401.813
where: short stacking energy: -154.043
Base-Backbone interact. energy: 3.308
local terms energy: -129.403971
where:
bonds (distance) C4'-P energy: -21.748
bonds (distance) P-C4' energy: -20.819
flat angles C4'-P-C4' energy: -28.858
flat angles P-C4'-P energy: -17.811
tors. eta vs tors. theta energy: -40.168
Dist. restrs. and SS energy: 3.798 (S_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: 460
Temperature: 1.350000
Total energy: -526.160157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.160157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.156390 (E_RNA)
where:
Base-Base interactions energy: -406.282
where: short stacking energy: -151.877
Base-Backbone interact. energy: -0.162
local terms energy: -120.712791
where:
bonds (distance) C4'-P energy: -21.205
bonds (distance) P-C4' energy: -19.900
flat angles C4'-P-C4' energy: -26.393
flat angles P-C4'-P energy: -13.120
tors. eta vs tors. theta energy: -40.095
Dist. restrs. and SS energy: 0.996 (S_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: 461
Temperature: 0.900000
Total energy: -633.656072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.656072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.709849 (E_RNA)
where:
Base-Base interactions energy: -464.803
where: short stacking energy: -176.573
Base-Backbone interact. energy: -0.001
local terms energy: -170.357233
where:
bonds (distance) C4'-P energy: -25.901
bonds (distance) P-C4' energy: -34.960
flat angles C4'-P-C4' energy: -31.020
flat angles P-C4'-P energy: -28.009
tors. eta vs tors. theta energy: -50.467
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -631.448504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.448504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.500834 (E_RNA)
where:
Base-Base interactions energy: -459.482
where: short stacking energy: -175.163
Base-Backbone interact. energy: -0.421
local terms energy: -171.598344
where:
bonds (distance) C4'-P energy: -25.612
bonds (distance) P-C4' energy: -30.506
flat angles C4'-P-C4' energy: -36.171
flat angles P-C4'-P energy: -25.678
tors. eta vs tors. theta energy: -53.631
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -623.002129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.002129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.228351 (E_RNA)
where:
Base-Base interactions energy: -462.100
where: short stacking energy: -171.801
Base-Backbone interact. energy: -0.000
local terms energy: -162.184102
where:
bonds (distance) C4'-P energy: -19.069
bonds (distance) P-C4' energy: -29.950
flat angles C4'-P-C4' energy: -33.708
flat angles P-C4'-P energy: -26.854
tors. eta vs tors. theta energy: -52.604
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -620.442891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.442891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.643581 (E_RNA)
where:
Base-Base interactions energy: -468.815
where: short stacking energy: -179.241
Base-Backbone interact. energy: -0.001
local terms energy: -151.827408
where:
bonds (distance) C4'-P energy: -23.106
bonds (distance) P-C4' energy: -22.292
flat angles C4'-P-C4' energy: -32.355
flat angles P-C4'-P energy: -23.852
tors. eta vs tors. theta energy: -50.222
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -612.665752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.665752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.768340 (E_RNA)
where:
Base-Base interactions energy: -456.284
where: short stacking energy: -172.730
Base-Backbone interact. energy: -0.005
local terms energy: -158.945641
where:
bonds (distance) C4'-P energy: -25.819
bonds (distance) P-C4' energy: -30.352
flat angles C4'-P-C4' energy: -27.753
flat angles P-C4'-P energy: -23.753
tors. eta vs tors. theta energy: -51.268
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -581.276092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.276092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.702204 (E_RNA)
where:
Base-Base interactions energy: -435.102
where: short stacking energy: -159.369
Base-Backbone interact. energy: -0.551
local terms energy: -146.049168
where:
bonds (distance) C4'-P energy: -23.474
bonds (distance) P-C4' energy: -25.942
flat angles C4'-P-C4' energy: -29.484
flat angles P-C4'-P energy: -25.422
tors. eta vs tors. theta energy: -41.727
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -572.261234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.261234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.637529 (E_RNA)
where:
Base-Base interactions energy: -426.089
where: short stacking energy: -156.580
Base-Backbone interact. energy: -0.139
local terms energy: -146.778905
where:
bonds (distance) C4'-P energy: -23.497
bonds (distance) P-C4' energy: -31.891
flat angles C4'-P-C4' energy: -30.799
flat angles P-C4'-P energy: -20.167
tors. eta vs tors. theta energy: -40.425
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -535.477976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.477976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.414351 (E_RNA)
where:
Base-Base interactions energy: -404.314
where: short stacking energy: -152.539
Base-Backbone interact. energy: -0.291
local terms energy: -131.809838
where:
bonds (distance) C4'-P energy: -26.146
bonds (distance) P-C4' energy: -26.145
flat angles C4'-P-C4' energy: -28.375
flat angles P-C4'-P energy: -12.926
tors. eta vs tors. theta energy: -38.217
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -528.472994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.472994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.444895 (E_RNA)
where:
Base-Base interactions energy: -401.010
where: short stacking energy: -140.041
Base-Backbone interact. energy: -0.039
local terms energy: -128.396632
where:
bonds (distance) C4'-P energy: -14.099
bonds (distance) P-C4' energy: -21.833
flat angles C4'-P-C4' energy: -30.945
flat angles P-C4'-P energy: -22.504
tors. eta vs tors. theta energy: -39.017
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -536.366071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.366071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.077412 (E_RNA)
where:
Base-Base interactions energy: -392.643
where: short stacking energy: -139.084
Base-Backbone interact. energy: 0.662
local terms energy: -146.095857
where:
bonds (distance) C4'-P energy: -28.910
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -28.710
flat angles P-C4'-P energy: -21.908
tors. eta vs tors. theta energy: -38.476
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -624.266707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.266707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.461947 (E_RNA)
where:
Base-Base interactions energy: -448.379
where: short stacking energy: -167.417
Base-Backbone interact. energy: -0.338
local terms energy: -175.745287
where:
bonds (distance) C4'-P energy: -33.038
bonds (distance) P-C4' energy: -36.430
flat angles C4'-P-C4' energy: -28.881
flat angles P-C4'-P energy: -28.050
tors. eta vs tors. theta energy: -49.346
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -644.085209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.085209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.634667 (E_RNA)
where:
Base-Base interactions energy: -472.337
where: short stacking energy: -178.717
Base-Backbone interact. energy: -0.001
local terms energy: -172.296639
where:
bonds (distance) C4'-P energy: -32.196
bonds (distance) P-C4' energy: -25.729
flat angles C4'-P-C4' energy: -34.482
flat angles P-C4'-P energy: -25.935
tors. eta vs tors. theta energy: -53.955
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -626.587686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.587686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.739072 (E_RNA)
where:
Base-Base interactions energy: -463.918
where: short stacking energy: -174.838
Base-Backbone interact. energy: -0.048
local terms energy: -162.773563
where:
bonds (distance) C4'-P energy: -19.487
bonds (distance) P-C4' energy: -28.515
flat angles C4'-P-C4' energy: -34.574
flat angles P-C4'-P energy: -27.697
tors. eta vs tors. theta energy: -52.501
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -614.977603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.977603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.322773 (E_RNA)
where:
Base-Base interactions energy: -461.639
where: short stacking energy: -178.408
Base-Backbone interact. energy: -0.001
local terms energy: -153.683283
where:
bonds (distance) C4'-P energy: -20.204
bonds (distance) P-C4' energy: -25.003
flat angles C4'-P-C4' energy: -32.041
flat angles P-C4'-P energy: -25.244
tors. eta vs tors. theta energy: -51.192
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -623.151319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.151319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.192798 (E_RNA)
where:
Base-Base interactions energy: -460.383
where: short stacking energy: -173.428
Base-Backbone interact. energy: -0.000
local terms energy: -162.809362
where:
bonds (distance) C4'-P energy: -19.682
bonds (distance) P-C4' energy: -29.572
flat angles C4'-P-C4' energy: -33.062
flat angles P-C4'-P energy: -27.836
tors. eta vs tors. theta energy: -52.656
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -572.593527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.593527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.862981 (E_RNA)
where:
Base-Base interactions energy: -438.399
where: short stacking energy: -164.251
Base-Backbone interact. energy: 0.262
local terms energy: -134.726386
where:
bonds (distance) C4'-P energy: -25.473
bonds (distance) P-C4' energy: -14.046
flat angles C4'-P-C4' energy: -31.967
flat angles P-C4'-P energy: -23.154
tors. eta vs tors. theta energy: -40.086
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -543.278994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.278994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.438927 (E_RNA)
where:
Base-Base interactions energy: -398.782
where: short stacking energy: -147.759
Base-Backbone interact. energy: -1.768
local terms energy: -145.888626
where:
bonds (distance) C4'-P energy: -18.244
bonds (distance) P-C4' energy: -32.794
flat angles C4'-P-C4' energy: -32.981
flat angles P-C4'-P energy: -20.868
tors. eta vs tors. theta energy: -41.001
Dist. restrs. and SS energy: 3.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -553.263099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.263099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.417616 (E_RNA)
where:
Base-Base interactions energy: -416.475
where: short stacking energy: -153.053
Base-Backbone interact. energy: 3.235
local terms energy: -140.177571
where:
bonds (distance) C4'-P energy: -23.887
bonds (distance) P-C4' energy: -23.233
flat angles C4'-P-C4' energy: -27.985
flat angles P-C4'-P energy: -24.251
tors. eta vs tors. theta energy: -40.822
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -546.115380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.115380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.869429 (E_RNA)
where:
Base-Base interactions energy: -416.658
where: short stacking energy: -153.639
Base-Backbone interact. energy: 1.564
local terms energy: -131.775109
where:
bonds (distance) C4'-P energy: -21.611
bonds (distance) P-C4' energy: -12.920
flat angles C4'-P-C4' energy: -32.528
flat angles P-C4'-P energy: -18.727
tors. eta vs tors. theta energy: -45.989
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -510.280425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.280425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.916663 (E_RNA)
where:
Base-Base interactions energy: -389.788
where: short stacking energy: -143.084
Base-Backbone interact. energy: -0.148
local terms energy: -120.980974
where:
bonds (distance) C4'-P energy: -21.911
bonds (distance) P-C4' energy: -22.526
flat angles C4'-P-C4' energy: -16.988
flat angles P-C4'-P energy: -21.903
tors. eta vs tors. theta energy: -37.654
Dist. restrs. and SS energy: 0.636 (S_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: 463
Temperature: 0.900000
Total energy: -633.090066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.090066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.289202 (E_RNA)
where:
Base-Base interactions energy: -466.033
where: short stacking energy: -175.444
Base-Backbone interact. energy: -0.001
local terms energy: -167.343124
where:
bonds (distance) C4'-P energy: -28.037
bonds (distance) P-C4' energy: -26.860
flat angles C4'-P-C4' energy: -31.378
flat angles P-C4'-P energy: -27.568
tors. eta vs tors. theta energy: -53.501
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -630.055603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.055603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.178791 (E_RNA)
where:
Base-Base interactions energy: -460.052
where: short stacking energy: -173.119
Base-Backbone interact. energy: -0.211
local terms energy: -169.915714
where:
bonds (distance) C4'-P energy: -28.213
bonds (distance) P-C4' energy: -31.887
flat angles C4'-P-C4' energy: -31.458
flat angles P-C4'-P energy: -25.712
tors. eta vs tors. theta energy: -52.645
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -631.538620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.538620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.688708 (E_RNA)
where:
Base-Base interactions energy: -462.828
where: short stacking energy: -173.989
Base-Backbone interact. energy: -0.000
local terms energy: -168.859797
where:
bonds (distance) C4'-P energy: -23.242
bonds (distance) P-C4' energy: -32.001
flat angles C4'-P-C4' energy: -35.081
flat angles P-C4'-P energy: -24.644
tors. eta vs tors. theta energy: -53.892
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -629.090781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.090781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.567945 (E_RNA)
where:
Base-Base interactions energy: -457.392
where: short stacking energy: -176.051
Base-Backbone interact. energy: -0.007
local terms energy: -172.169447
where:
bonds (distance) C4'-P energy: -27.959
bonds (distance) P-C4' energy: -30.510
flat angles C4'-P-C4' energy: -33.710
flat angles P-C4'-P energy: -25.349
tors. eta vs tors. theta energy: -54.642
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -597.186905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.186905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.591036 (E_RNA)
where:
Base-Base interactions energy: -441.354
where: short stacking energy: -171.201
Base-Backbone interact. energy: -0.001
local terms energy: -156.236335
where:
bonds (distance) C4'-P energy: -19.897
bonds (distance) P-C4' energy: -27.834
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -26.852
tors. eta vs tors. theta energy: -48.979
Dist. restrs. and SS energy: 0.404 (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: 9
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -552.834515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.834515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.811369 (E_RNA)
where:
Base-Base interactions energy: -413.737
where: short stacking energy: -155.901
Base-Backbone interact. energy: 0.948
local terms energy: -141.022685
where:
bonds (distance) C4'-P energy: -24.936
bonds (distance) P-C4' energy: -30.180
flat angles C4'-P-C4' energy: -25.415
flat angles P-C4'-P energy: -19.493
tors. eta vs tors. theta energy: -40.998
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -553.882570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.882570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.835851 (E_RNA)
where:
Base-Base interactions energy: -410.470
where: short stacking energy: -153.472
Base-Backbone interact. energy: -0.792
local terms energy: -143.574150
where:
bonds (distance) C4'-P energy: -30.533
bonds (distance) P-C4' energy: -20.826
flat angles C4'-P-C4' energy: -28.254
flat angles P-C4'-P energy: -26.148
tors. eta vs tors. theta energy: -37.813
Dist. restrs. and SS energy: 0.953 (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: 10
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -541.579219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.579219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.852681 (E_RNA)
where:
Base-Base interactions energy: -405.902
where: short stacking energy: -152.425
Base-Backbone interact. energy: -0.599
local terms energy: -137.352307
where:
bonds (distance) C4'-P energy: -25.916
bonds (distance) P-C4' energy: -25.126
flat angles C4'-P-C4' energy: -30.689
flat angles P-C4'-P energy: -13.169
tors. eta vs tors. theta energy: -42.453
Dist. restrs. and SS energy: 2.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -551.103767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.103767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.124373 (E_RNA)
where:
Base-Base interactions energy: -409.509
where: short stacking energy: -158.173
Base-Backbone interact. energy: 2.217
local terms energy: -144.832329
where:
bonds (distance) C4'-P energy: -29.805
bonds (distance) P-C4' energy: -19.998
flat angles C4'-P-C4' energy: -28.848
flat angles P-C4'-P energy: -22.801
tors. eta vs tors. theta energy: -43.382
Dist. restrs. and SS energy: 1.021 (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: 1
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -508.727672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.727672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.389447 (E_RNA)
where:
Base-Base interactions energy: -379.315
where: short stacking energy: -144.280
Base-Backbone interact. energy: 0.572
local terms energy: -132.941628
where:
bonds (distance) C4'-P energy: -25.653
bonds (distance) P-C4' energy: -20.627
flat angles C4'-P-C4' energy: -28.196
flat angles P-C4'-P energy: -16.105
tors. eta vs tors. theta energy: -42.361
Dist. restrs. and SS energy: 2.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -636.851562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.851562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.107440 (E_RNA)
where:
Base-Base interactions energy: -471.616
where: short stacking energy: -179.852
Base-Backbone interact. energy: -0.001
local terms energy: -165.721349
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -34.570
flat angles C4'-P-C4' energy: -28.910
flat angles P-C4'-P energy: -27.166
tors. eta vs tors. theta energy: -51.241
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -636.533055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.533055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.649822 (E_RNA)
where:
Base-Base interactions energy: -472.654
where: short stacking energy: -179.212
Base-Backbone interact. energy: -0.005
local terms energy: -165.452872
where:
bonds (distance) C4'-P energy: -29.852
bonds (distance) P-C4' energy: -24.910
flat angles C4'-P-C4' energy: -35.005
flat angles P-C4'-P energy: -21.980
tors. eta vs tors. theta energy: -53.705
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -638.824433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.824433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.038077 (E_RNA)
where:
Base-Base interactions energy: -465.126
where: short stacking energy: -177.449
Base-Backbone interact. energy: -0.001
local terms energy: -173.911030
where:
bonds (distance) C4'-P energy: -23.276
bonds (distance) P-C4' energy: -34.240
flat angles C4'-P-C4' energy: -36.911
flat angles P-C4'-P energy: -25.490
tors. eta vs tors. theta energy: -53.994
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -614.792029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.792029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.219418 (E_RNA)
where:
Base-Base interactions energy: -450.539
where: short stacking energy: -173.914
Base-Backbone interact. energy: -0.454
local terms energy: -164.225875
where:
bonds (distance) C4'-P energy: -22.005
bonds (distance) P-C4' energy: -30.202
flat angles C4'-P-C4' energy: -33.969
flat angles P-C4'-P energy: -26.244
tors. eta vs tors. theta energy: -51.806
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -601.016087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.016087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.264041 (E_RNA)
where:
Base-Base interactions energy: -440.166
where: short stacking energy: -167.548
Base-Backbone interact. energy: -0.044
local terms energy: -161.054360
where:
bonds (distance) C4'-P energy: -22.712
bonds (distance) P-C4' energy: -29.939
flat angles C4'-P-C4' energy: -30.269
flat angles P-C4'-P energy: -25.776
tors. eta vs tors. theta energy: -52.358
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -549.901188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.901188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.599253 (E_RNA)
where:
Base-Base interactions energy: -405.883
where: short stacking energy: -149.999
Base-Backbone interact. energy: -0.435
local terms energy: -144.281072
where:
bonds (distance) C4'-P energy: -25.615
bonds (distance) P-C4' energy: -28.246
flat angles C4'-P-C4' energy: -30.169
flat angles P-C4'-P energy: -18.881
tors. eta vs tors. theta energy: -41.371
Dist. restrs. and SS energy: 0.698 (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: 10
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -554.338082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.338082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.028937 (E_RNA)
where:
Base-Base interactions energy: -406.262
where: short stacking energy: -149.944
Base-Backbone interact. energy: -1.000
local terms energy: -149.766066
where:
bonds (distance) C4'-P energy: -21.287
bonds (distance) P-C4' energy: -28.695
flat angles C4'-P-C4' energy: -32.961
flat angles P-C4'-P energy: -20.724
tors. eta vs tors. theta energy: -46.099
Dist. restrs. and SS energy: 2.691 (S_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: 464
Temperature: 1.250000
Total energy: -545.888340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.888340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.160955 (E_RNA)
where:
Base-Base interactions energy: -403.283
where: short stacking energy: -155.293
Base-Backbone interact. energy: 0.493
local terms energy: -143.371166
where:
bonds (distance) C4'-P energy: -22.421
bonds (distance) P-C4' energy: -19.253
flat angles C4'-P-C4' energy: -33.492
flat angles P-C4'-P energy: -24.108
tors. eta vs tors. theta energy: -44.097
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -550.267268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.267268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.862913 (E_RNA)
where:
Base-Base interactions energy: -406.080
where: short stacking energy: -149.117
Base-Backbone interact. energy: -0.178
local terms energy: -145.913058
where:
bonds (distance) C4'-P energy: -26.455
bonds (distance) P-C4' energy: -23.033
flat angles C4'-P-C4' energy: -33.459
flat angles P-C4'-P energy: -16.315
tors. eta vs tors. theta energy: -46.651
Dist. restrs. and SS energy: 1.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -508.381535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.381535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.014748 (E_RNA)
where:
Base-Base interactions energy: -382.938
where: short stacking energy: -139.927
Base-Backbone interact. energy: 0.510
local terms energy: -126.586945
where:
bonds (distance) C4'-P energy: -26.100
bonds (distance) P-C4' energy: -19.418
flat angles C4'-P-C4' energy: -27.150
flat angles P-C4'-P energy: -17.408
tors. eta vs tors. theta energy: -36.510
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -632.196324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.196324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.312048 (E_RNA)
where:
Base-Base interactions energy: -461.229
where: short stacking energy: -175.852
Base-Backbone interact. energy: -0.006
local terms energy: -171.077334
where:
bonds (distance) C4'-P energy: -26.767
bonds (distance) P-C4' energy: -28.723
flat angles C4'-P-C4' energy: -35.667
flat angles P-C4'-P energy: -27.589
tors. eta vs tors. theta energy: -52.331
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -638.606760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.606760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.818617 (E_RNA)
where:
Base-Base interactions energy: -460.518
where: short stacking energy: -173.504
Base-Backbone interact. energy: -0.042
local terms energy: -178.258437
where:
bonds (distance) C4'-P energy: -31.203
bonds (distance) P-C4' energy: -30.658
flat angles C4'-P-C4' energy: -35.689
flat angles P-C4'-P energy: -27.890
tors. eta vs tors. theta energy: -52.820
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -630.240976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.240976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.619796 (E_RNA)
where:
Base-Base interactions energy: -454.543
where: short stacking energy: -171.647
Base-Backbone interact. energy: -0.001
local terms energy: -176.075190
where:
bonds (distance) C4'-P energy: -26.212
bonds (distance) P-C4' energy: -32.067
flat angles C4'-P-C4' energy: -36.568
flat angles P-C4'-P energy: -28.138
tors. eta vs tors. theta energy: -53.091
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -609.356590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.356590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.464362 (E_RNA)
where:
Base-Base interactions energy: -451.895
where: short stacking energy: -171.187
Base-Backbone interact. energy: -0.282
local terms energy: -157.287252
where:
bonds (distance) C4'-P energy: -23.872
bonds (distance) P-C4' energy: -26.613
flat angles C4'-P-C4' energy: -33.608
flat angles P-C4'-P energy: -21.201
tors. eta vs tors. theta energy: -51.992
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -602.318366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.318366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.938911 (E_RNA)
where:
Base-Base interactions energy: -443.079
where: short stacking energy: -166.531
Base-Backbone interact. energy: -0.001
local terms energy: -159.858951
where:
bonds (distance) C4'-P energy: -25.797
bonds (distance) P-C4' energy: -24.356
flat angles C4'-P-C4' energy: -31.356
flat angles P-C4'-P energy: -27.820
tors. eta vs tors. theta energy: -50.531
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -560.863815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.863815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.907488 (E_RNA)
where:
Base-Base interactions energy: -416.885
where: short stacking energy: -159.394
Base-Backbone interact. energy: -1.240
local terms energy: -144.782372
where:
bonds (distance) C4'-P energy: -26.599
bonds (distance) P-C4' energy: -27.067
flat angles C4'-P-C4' energy: -24.901
flat angles P-C4'-P energy: -23.125
tors. eta vs tors. theta energy: -43.090
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -553.815282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.815282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.049025 (E_RNA)
where:
Base-Base interactions energy: -413.826
where: short stacking energy: -159.951
Base-Backbone interact. energy: -0.023
local terms energy: -141.199789
where:
bonds (distance) C4'-P energy: -16.767
bonds (distance) P-C4' energy: -33.362
flat angles C4'-P-C4' energy: -27.274
flat angles P-C4'-P energy: -22.694
tors. eta vs tors. theta energy: -41.103
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -556.688161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.688161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.075304 (E_RNA)
where:
Base-Base interactions energy: -408.958
where: short stacking energy: -153.864
Base-Backbone interact. energy: 0.784
local terms energy: -148.901849
where:
bonds (distance) C4'-P energy: -30.390
bonds (distance) P-C4' energy: -23.286
flat angles C4'-P-C4' energy: -29.516
flat angles P-C4'-P energy: -21.624
tors. eta vs tors. theta energy: -44.087
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -547.962612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.962612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.271903 (E_RNA)
where:
Base-Base interactions energy: -416.298
where: short stacking energy: -148.400
Base-Backbone interact. energy: 4.993
local terms energy: -137.030891
where:
bonds (distance) C4'-P energy: -24.012
bonds (distance) P-C4' energy: -24.040
flat angles C4'-P-C4' energy: -26.162
flat angles P-C4'-P energy: -22.971
tors. eta vs tors. theta energy: -39.846
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -506.743585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.743585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.278883 (E_RNA)
where:
Base-Base interactions energy: -377.727
where: short stacking energy: -134.555
Base-Backbone interact. energy: -0.086
local terms energy: -130.465913
where:
bonds (distance) C4'-P energy: -28.933
bonds (distance) P-C4' energy: -22.685
flat angles C4'-P-C4' energy: -23.749
flat angles P-C4'-P energy: -16.076
tors. eta vs tors. theta energy: -39.023
Dist. restrs. and SS energy: 1.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -635.683342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.683342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.774099 (E_RNA)
where:
Base-Base interactions energy: -466.701
where: short stacking energy: -176.021
Base-Backbone interact. energy: -0.001
local terms energy: -169.071960
where:
bonds (distance) C4'-P energy: -32.330
bonds (distance) P-C4' energy: -29.165
flat angles C4'-P-C4' energy: -31.795
flat angles P-C4'-P energy: -23.292
tors. eta vs tors. theta energy: -52.490
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -636.553345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.553345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.610564 (E_RNA)
where:
Base-Base interactions energy: -470.878
where: short stacking energy: -182.897
Base-Backbone interact. energy: -0.003
local terms energy: -165.729379
where:
bonds (distance) C4'-P energy: -27.400
bonds (distance) P-C4' energy: -26.028
flat angles C4'-P-C4' energy: -33.167
flat angles P-C4'-P energy: -27.291
tors. eta vs tors. theta energy: -51.843
Dist. restrs. and SS energy: 0.057 (S_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: 466
Temperature: 1.000000
Total energy: -617.003144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.003144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.541571 (E_RNA)
where:
Base-Base interactions energy: -454.053
where: short stacking energy: -171.631
Base-Backbone interact. energy: -0.009
local terms energy: -163.480020
where:
bonds (distance) C4'-P energy: -22.020
bonds (distance) P-C4' energy: -31.379
flat angles C4'-P-C4' energy: -35.660
flat angles P-C4'-P energy: -22.417
tors. eta vs tors. theta energy: -52.004
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -623.656081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.656081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.928368 (E_RNA)
where:
Base-Base interactions energy: -460.029
where: short stacking energy: -176.108
Base-Backbone interact. energy: -0.239
local terms energy: -163.660902
where:
bonds (distance) C4'-P energy: -29.471
bonds (distance) P-C4' energy: -24.341
flat angles C4'-P-C4' energy: -34.545
flat angles P-C4'-P energy: -22.688
tors. eta vs tors. theta energy: -52.615
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -569.195819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.195819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.075245 (E_RNA)
where:
Base-Base interactions energy: -425.871
where: short stacking energy: -158.253
Base-Backbone interact. energy: -0.652
local terms energy: -143.551655
where:
bonds (distance) C4'-P energy: -26.260
bonds (distance) P-C4' energy: -23.571
flat angles C4'-P-C4' energy: -27.223
flat angles P-C4'-P energy: -22.101
tors. eta vs tors. theta energy: -44.397
Dist. restrs. and SS energy: 0.879 (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: 4
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -610.581035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.581035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.714670 (E_RNA)
where:
Base-Base interactions energy: -446.809
where: short stacking energy: -173.095
Base-Backbone interact. energy: -0.000
local terms energy: -163.905029
where:
bonds (distance) C4'-P energy: -21.637
bonds (distance) P-C4' energy: -32.411
flat angles C4'-P-C4' energy: -34.234
flat angles P-C4'-P energy: -23.108
tors. eta vs tors. theta energy: -52.515
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -570.165476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.165476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.896459 (E_RNA)
where:
Base-Base interactions energy: -427.216
where: short stacking energy: -157.685
Base-Backbone interact. energy: 0.639
local terms energy: -144.319805
where:
bonds (distance) C4'-P energy: -20.618
bonds (distance) P-C4' energy: -27.161
flat angles C4'-P-C4' energy: -30.251
flat angles P-C4'-P energy: -23.215
tors. eta vs tors. theta energy: -43.075
Dist. restrs. and SS energy: 0.731 (S_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: 466
Temperature: 1.250000
Total energy: -548.564751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.564751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.811827 (E_RNA)
where:
Base-Base interactions energy: -405.433
where: short stacking energy: -154.459
Base-Backbone interact. energy: 0.681
local terms energy: -145.060080
where:
bonds (distance) C4'-P energy: -28.419
bonds (distance) P-C4' energy: -21.811
flat angles C4'-P-C4' energy: -31.601
flat angles P-C4'-P energy: -20.389
tors. eta vs tors. theta energy: -42.841
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -536.757081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.757081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.271273 (E_RNA)
where:
Base-Base interactions energy: -405.521
where: short stacking energy: -156.854
Base-Backbone interact. energy: -1.278
local terms energy: -130.473106
where:
bonds (distance) C4'-P energy: -13.424
bonds (distance) P-C4' energy: -27.307
flat angles C4'-P-C4' energy: -31.897
flat angles P-C4'-P energy: -18.589
tors. eta vs tors. theta energy: -39.256
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -519.481019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.481019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.976790 (E_RNA)
where:
Base-Base interactions energy: -383.550
where: short stacking energy: -144.624
Base-Backbone interact. energy: 2.487
local terms energy: -142.913599
where:
bonds (distance) C4'-P energy: -24.887
bonds (distance) P-C4' energy: -32.149
flat angles C4'-P-C4' energy: -28.286
flat angles P-C4'-P energy: -19.902
tors. eta vs tors. theta energy: -37.689
Dist. restrs. and SS energy: 4.496 (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: 2
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -632.804922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.804922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.869962 (E_RNA)
where:
Base-Base interactions energy: -462.659
where: short stacking energy: -176.556
Base-Backbone interact. energy: -0.291
local terms energy: -169.920369
where:
bonds (distance) C4'-P energy: -30.041
bonds (distance) P-C4' energy: -29.669
flat angles C4'-P-C4' energy: -35.054
flat angles P-C4'-P energy: -24.423
tors. eta vs tors. theta energy: -50.734
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -641.394899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.394899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.620857 (E_RNA)
where:
Base-Base interactions energy: -470.372
where: short stacking energy: -184.177
Base-Backbone interact. energy: -0.043
local terms energy: -171.206477
where:
bonds (distance) C4'-P energy: -29.461
bonds (distance) P-C4' energy: -32.234
flat angles C4'-P-C4' energy: -32.073
flat angles P-C4'-P energy: -22.740
tors. eta vs tors. theta energy: -54.699
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -624.238128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.238128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.543130 (E_RNA)
where:
Base-Base interactions energy: -460.713
where: short stacking energy: -173.590
Base-Backbone interact. energy: -0.004
local terms energy: -163.902273
where:
bonds (distance) C4'-P energy: -29.070
bonds (distance) P-C4' energy: -30.102
flat angles C4'-P-C4' energy: -31.318
flat angles P-C4'-P energy: -22.018
tors. eta vs tors. theta energy: -51.394
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -614.546637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.546637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.774800 (E_RNA)
where:
Base-Base interactions energy: -462.102
where: short stacking energy: -174.942
Base-Backbone interact. energy: -0.001
local terms energy: -152.671263
where:
bonds (distance) C4'-P energy: -21.091
bonds (distance) P-C4' energy: -19.924
flat angles C4'-P-C4' energy: -31.908
flat angles P-C4'-P energy: -27.428
tors. eta vs tors. theta energy: -52.321
Dist. restrs. and SS energy: 0.228 (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: 10
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -569.432940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.432940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.510126 (E_RNA)
where:
Base-Base interactions energy: -418.059
where: short stacking energy: -154.424
Base-Backbone interact. energy: 3.522
local terms energy: -155.973648
where:
bonds (distance) C4'-P energy: -24.281
bonds (distance) P-C4' energy: -30.204
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -26.656
tors. eta vs tors. theta energy: -41.923
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -564.699735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.699735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.860692 (E_RNA)
where:
Base-Base interactions energy: -414.255
where: short stacking energy: -145.706
Base-Backbone interact. energy: 0.666
local terms energy: -151.271860
where:
bonds (distance) C4'-P energy: -26.704
bonds (distance) P-C4' energy: -34.275
flat angles C4'-P-C4' energy: -27.350
flat angles P-C4'-P energy: -23.538
tors. eta vs tors. theta energy: -39.404
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -596.817496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.817496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.222383 (E_RNA)
where:
Base-Base interactions energy: -436.533
where: short stacking energy: -163.810
Base-Backbone interact. energy: -0.001
local terms energy: -160.688146
where:
bonds (distance) C4'-P energy: -27.347
bonds (distance) P-C4' energy: -27.981
flat angles C4'-P-C4' energy: -31.030
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -51.543
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -557.542957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.542957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.655150 (E_RNA)
where:
Base-Base interactions energy: -420.159
where: short stacking energy: -159.618
Base-Backbone interact. energy: 1.800
local terms energy: -140.296634
where:
bonds (distance) C4'-P energy: -21.568
bonds (distance) P-C4' energy: -28.888
flat angles C4'-P-C4' energy: -29.506
flat angles P-C4'-P energy: -19.973
tors. eta vs tors. theta energy: -40.362
Dist. restrs. and SS energy: 1.112 (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: 9
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -543.248635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.248635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.694037 (E_RNA)
where:
Base-Base interactions energy: -416.841
where: short stacking energy: -151.238
Base-Backbone interact. energy: -0.111
local terms energy: -127.742739
where:
bonds (distance) C4'-P energy: -14.263
bonds (distance) P-C4' energy: -21.192
flat angles C4'-P-C4' energy: -27.034
flat angles P-C4'-P energy: -25.664
tors. eta vs tors. theta energy: -39.589
Dist. restrs. and SS energy: 1.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -522.067020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.067020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.504299 (E_RNA)
where:
Base-Base interactions energy: -396.720
where: short stacking energy: -140.661
Base-Backbone interact. energy: -0.290
local terms energy: -126.609331
where:
bonds (distance) C4'-P energy: -26.058
bonds (distance) P-C4' energy: -17.719
flat angles C4'-P-C4' energy: -26.768
flat angles P-C4'-P energy: -16.866
tors. eta vs tors. theta energy: -39.198
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -638.259558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.259558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.329211 (E_RNA)
where:
Base-Base interactions energy: -473.654
where: short stacking energy: -178.306
Base-Backbone interact. energy: -0.001
local terms energy: -164.674503
where:
bonds (distance) C4'-P energy: -27.582
bonds (distance) P-C4' energy: -29.080
flat angles C4'-P-C4' energy: -34.026
flat angles P-C4'-P energy: -20.755
tors. eta vs tors. theta energy: -53.230
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -628.539049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.539049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.091909 (E_RNA)
where:
Base-Base interactions energy: -453.742
where: short stacking energy: -173.881
Base-Backbone interact. energy: -0.008
local terms energy: -175.342152
where:
bonds (distance) C4'-P energy: -35.365
bonds (distance) P-C4' energy: -26.992
flat angles C4'-P-C4' energy: -34.026
flat angles P-C4'-P energy: -27.338
tors. eta vs tors. theta energy: -51.621
Dist. restrs. and SS energy: 0.553 (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: 8
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -623.325569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.325569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.583867 (E_RNA)
where:
Base-Base interactions energy: -457.347
where: short stacking energy: -176.834
Base-Backbone interact. energy: -0.004
local terms energy: -166.233409
where:
bonds (distance) C4'-P energy: -25.568
bonds (distance) P-C4' energy: -26.617
flat angles C4'-P-C4' energy: -33.564
flat angles P-C4'-P energy: -27.571
tors. eta vs tors. theta energy: -52.914
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -614.506816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.506816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.781248 (E_RNA)
where:
Base-Base interactions energy: -453.335
where: short stacking energy: -174.474
Base-Backbone interact. energy: -0.003
local terms energy: -161.443421
where:
bonds (distance) C4'-P energy: -23.443
bonds (distance) P-C4' energy: -26.851
flat angles C4'-P-C4' energy: -35.723
flat angles P-C4'-P energy: -23.531
tors. eta vs tors. theta energy: -51.896
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -590.765464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.765464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.367653 (E_RNA)
where:
Base-Base interactions energy: -441.800
where: short stacking energy: -169.379
Base-Backbone interact. energy: 0.552
local terms energy: -150.119640
where:
bonds (distance) C4'-P energy: -24.381
bonds (distance) P-C4' energy: -25.277
flat angles C4'-P-C4' energy: -35.008
flat angles P-C4'-P energy: -23.032
tors. eta vs tors. theta energy: -42.422
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -554.281867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.281867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.017327 (E_RNA)
where:
Base-Base interactions energy: -415.497
where: short stacking energy: -148.825
Base-Backbone interact. energy: -0.109
local terms energy: -139.411927
where:
bonds (distance) C4'-P energy: -20.102
bonds (distance) P-C4' energy: -29.307
flat angles C4'-P-C4' energy: -25.235
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -41.252
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -597.250334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.250334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.670447 (E_RNA)
where:
Base-Base interactions energy: -449.964
where: short stacking energy: -174.988
Base-Backbone interact. energy: -0.001
local terms energy: -147.705201
where:
bonds (distance) C4'-P energy: -21.214
bonds (distance) P-C4' energy: -24.393
flat angles C4'-P-C4' energy: -29.627
flat angles P-C4'-P energy: -22.973
tors. eta vs tors. theta energy: -49.498
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -551.583137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.583137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.890144 (E_RNA)
where:
Base-Base interactions energy: -405.668
where: short stacking energy: -152.705
Base-Backbone interact. energy: -0.999
local terms energy: -147.222812
where:
bonds (distance) C4'-P energy: -27.185
bonds (distance) P-C4' energy: -23.358
flat angles C4'-P-C4' energy: -28.686
flat angles P-C4'-P energy: -24.619
tors. eta vs tors. theta energy: -43.374
Dist. restrs. and SS energy: 2.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -516.188692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.188692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.591898 (E_RNA)
where:
Base-Base interactions energy: -389.301
where: short stacking energy: -144.712
Base-Backbone interact. energy: 2.295
local terms energy: -131.609040
where:
bonds (distance) C4'-P energy: -22.309
bonds (distance) P-C4' energy: -28.660
flat angles C4'-P-C4' energy: -26.223
flat angles P-C4'-P energy: -12.935
tors. eta vs tors. theta energy: -41.483
Dist. restrs. and SS energy: 2.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -539.070519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.070519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.900706 (E_RNA)
where:
Base-Base interactions energy: -405.600
where: short stacking energy: -151.859
Base-Backbone interact. energy: 3.186
local terms energy: -137.486741
where:
bonds (distance) C4'-P energy: -20.346
bonds (distance) P-C4' energy: -24.250
flat angles C4'-P-C4' energy: -30.547
flat angles P-C4'-P energy: -25.252
tors. eta vs tors. theta energy: -37.091
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -638.290010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.290010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.373912 (E_RNA)
where:
Base-Base interactions energy: -473.160
where: short stacking energy: -179.294
Base-Backbone interact. energy: -0.001
local terms energy: -165.212595
where:
bonds (distance) C4'-P energy: -29.909
bonds (distance) P-C4' energy: -26.893
flat angles C4'-P-C4' energy: -33.196
flat angles P-C4'-P energy: -22.428
tors. eta vs tors. theta energy: -52.787
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -630.759663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.759663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.957932 (E_RNA)
where:
Base-Base interactions energy: -455.495
where: short stacking energy: -175.107
Base-Backbone interact. energy: -0.173
local terms energy: -175.289754
where:
bonds (distance) C4'-P energy: -30.219
bonds (distance) P-C4' energy: -33.850
flat angles C4'-P-C4' energy: -33.272
flat angles P-C4'-P energy: -25.191
tors. eta vs tors. theta energy: -52.757
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -624.647066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.647066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.940411 (E_RNA)
where:
Base-Base interactions energy: -456.026
where: short stacking energy: -170.941
Base-Backbone interact. energy: -0.016
local terms energy: -168.898425
where:
bonds (distance) C4'-P energy: -29.230
bonds (distance) P-C4' energy: -28.037
flat angles C4'-P-C4' energy: -35.908
flat angles P-C4'-P energy: -22.729
tors. eta vs tors. theta energy: -52.994
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -578.923259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.923259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.109435 (E_RNA)
where:
Base-Base interactions energy: -424.430
where: short stacking energy: -152.188
Base-Backbone interact. energy: 2.291
local terms energy: -156.970821
where:
bonds (distance) C4'-P energy: -29.547
bonds (distance) P-C4' energy: -27.285
flat angles C4'-P-C4' energy: -32.112
flat angles P-C4'-P energy: -24.609
tors. eta vs tors. theta energy: -43.419
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -619.365344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.365344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.738638 (E_RNA)
where:
Base-Base interactions energy: -463.711
where: short stacking energy: -175.340
Base-Backbone interact. energy: -0.002
local terms energy: -156.026348
where:
bonds (distance) C4'-P energy: -23.724
bonds (distance) P-C4' energy: -29.251
flat angles C4'-P-C4' energy: -32.046
flat angles P-C4'-P energy: -20.489
tors. eta vs tors. theta energy: -50.517
Dist. restrs. and SS energy: 0.373 (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: 4
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -605.018417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.018417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.219118 (E_RNA)
where:
Base-Base interactions energy: -438.725
where: short stacking energy: -168.690
Base-Backbone interact. energy: -0.043
local terms energy: -166.451183
where:
bonds (distance) C4'-P energy: -25.233
bonds (distance) P-C4' energy: -26.504
flat angles C4'-P-C4' energy: -35.533
flat angles P-C4'-P energy: -25.937
tors. eta vs tors. theta energy: -53.244
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -563.467722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.467722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.124658 (E_RNA)
where:
Base-Base interactions energy: -421.992
where: short stacking energy: -157.035
Base-Backbone interact. energy: 0.166
local terms energy: -142.297704
where:
bonds (distance) C4'-P energy: -25.056
bonds (distance) P-C4' energy: -20.520
flat angles C4'-P-C4' energy: -26.826
flat angles P-C4'-P energy: -24.359
tors. eta vs tors. theta energy: -45.536
Dist. restrs. and SS energy: 0.657 (S_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: 469
Temperature: 1.250000
Total energy: -517.669538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.669538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.217060 (E_RNA)
where:
Base-Base interactions energy: -380.659
where: short stacking energy: -145.233
Base-Backbone interact. energy: 0.249
local terms energy: -138.850958
where:
bonds (distance) C4'-P energy: -19.695
bonds (distance) P-C4' energy: -26.096
flat angles C4'-P-C4' energy: -30.219
flat angles P-C4'-P energy: -22.689
tors. eta vs tors. theta energy: -40.152
Dist. restrs. and SS energy: 1.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -538.332148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.332148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.455865 (E_RNA)
where:
Base-Base interactions energy: -416.559
where: short stacking energy: -160.153
Base-Backbone interact. energy: 2.459
local terms energy: -126.356250
where:
bonds (distance) C4'-P energy: -22.524
bonds (distance) P-C4' energy: -14.205
flat angles C4'-P-C4' energy: -30.979
flat angles P-C4'-P energy: -17.946
tors. eta vs tors. theta energy: -40.702
Dist. restrs. and SS energy: 2.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -526.517491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.517491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.145934 (E_RNA)
where:
Base-Base interactions energy: -393.203
where: short stacking energy: -137.283
Base-Backbone interact. energy: 0.525
local terms energy: -134.467492
where:
bonds (distance) C4'-P energy: -26.670
bonds (distance) P-C4' energy: -31.091
flat angles C4'-P-C4' energy: -19.961
flat angles P-C4'-P energy: -15.414
tors. eta vs tors. theta energy: -41.332
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -638.941158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.941158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.142718 (E_RNA)
where:
Base-Base interactions energy: -467.899
where: short stacking energy: -182.268
Base-Backbone interact. energy: -0.069
local terms energy: -171.174201
where:
bonds (distance) C4'-P energy: -29.723
bonds (distance) P-C4' energy: -29.388
flat angles C4'-P-C4' energy: -36.085
flat angles P-C4'-P energy: -23.847
tors. eta vs tors. theta energy: -52.130
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -638.691374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.691374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.068808 (E_RNA)
where:
Base-Base interactions energy: -459.409
where: short stacking energy: -174.143
Base-Backbone interact. energy: -0.001
local terms energy: -179.658692
where:
bonds (distance) C4'-P energy: -30.310
bonds (distance) P-C4' energy: -32.883
flat angles C4'-P-C4' energy: -37.035
flat angles P-C4'-P energy: -26.763
tors. eta vs tors. theta energy: -52.668
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -619.816284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.816284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.861505 (E_RNA)
where:
Base-Base interactions energy: -451.286
where: short stacking energy: -169.851
Base-Backbone interact. energy: -0.915
local terms energy: -168.153631
where:
bonds (distance) C4'-P energy: -24.038
bonds (distance) P-C4' energy: -30.103
flat angles C4'-P-C4' energy: -33.570
flat angles P-C4'-P energy: -27.215
tors. eta vs tors. theta energy: -53.228
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -593.023951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.023951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.758615 (E_RNA)
where:
Base-Base interactions energy: -430.772
where: short stacking energy: -160.197
Base-Backbone interact. energy: -0.935
local terms energy: -162.051861
where:
bonds (distance) C4'-P energy: -26.312
bonds (distance) P-C4' energy: -28.577
flat angles C4'-P-C4' energy: -32.309
flat angles P-C4'-P energy: -29.281
tors. eta vs tors. theta energy: -45.573
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -608.914366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.914366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.230832 (E_RNA)
where:
Base-Base interactions energy: -448.237
where: short stacking energy: -167.451
Base-Backbone interact. energy: -0.003
local terms energy: -160.991000
where:
bonds (distance) C4'-P energy: -25.566
bonds (distance) P-C4' energy: -26.094
flat angles C4'-P-C4' energy: -32.882
flat angles P-C4'-P energy: -23.281
tors. eta vs tors. theta energy: -53.168
Dist. restrs. and SS energy: 0.316 (S_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: 470
Temperature: 1.150000
Total energy: -598.354064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.354064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.806681 (E_RNA)
where:
Base-Base interactions energy: -450.656
where: short stacking energy: -175.577
Base-Backbone interact. energy: -0.593
local terms energy: -147.557587
where:
bonds (distance) C4'-P energy: -23.450
bonds (distance) P-C4' energy: -18.230
flat angles C4'-P-C4' energy: -31.712
flat angles P-C4'-P energy: -22.200
tors. eta vs tors. theta energy: -51.966
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -567.498755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.498755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.168072 (E_RNA)
where:
Base-Base interactions energy: -427.223
where: short stacking energy: -163.215
Base-Backbone interact. energy: -0.327
local terms energy: -140.617595
where:
bonds (distance) C4'-P energy: -22.665
bonds (distance) P-C4' energy: -22.758
flat angles C4'-P-C4' energy: -29.997
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -43.214
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -527.850918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.850918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.591609 (E_RNA)
where:
Base-Base interactions energy: -393.352
where: short stacking energy: -149.897
Base-Backbone interact. energy: 1.391
local terms energy: -137.630649
where:
bonds (distance) C4'-P energy: -21.474
bonds (distance) P-C4' energy: -22.594
flat angles C4'-P-C4' energy: -29.209
flat angles P-C4'-P energy: -25.040
tors. eta vs tors. theta energy: -39.313
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -545.895421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.895421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.359069 (E_RNA)
where:
Base-Base interactions energy: -416.687
where: short stacking energy: -155.459
Base-Backbone interact. energy: 1.286
local terms energy: -130.957836
where:
bonds (distance) C4'-P energy: -23.086
bonds (distance) P-C4' energy: -23.693
flat angles C4'-P-C4' energy: -27.767
flat angles P-C4'-P energy: -13.296
tors. eta vs tors. theta energy: -43.116
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -522.349258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.349258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.822186 (E_RNA)
where:
Base-Base interactions energy: -402.189
where: short stacking energy: -146.444
Base-Backbone interact. energy: -0.593
local terms energy: -120.040305
where:
bonds (distance) C4'-P energy: -21.165
bonds (distance) P-C4' energy: -18.139
flat angles C4'-P-C4' energy: -28.252
flat angles P-C4'-P energy: -12.525
tors. eta vs tors. theta energy: -39.959
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -635.395093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.395093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.662402 (E_RNA)
where:
Base-Base interactions energy: -468.400
where: short stacking energy: -181.099
Base-Backbone interact. energy: 0.274
local terms energy: -167.617298
where:
bonds (distance) C4'-P energy: -29.376
bonds (distance) P-C4' energy: -33.724
flat angles C4'-P-C4' energy: -29.548
flat angles P-C4'-P energy: -23.007
tors. eta vs tors. theta energy: -51.963
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -627.059436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.059436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.397002 (E_RNA)
where:
Base-Base interactions energy: -463.317
where: short stacking energy: -177.645
Base-Backbone interact. energy: -0.123
local terms energy: -163.957843
where:
bonds (distance) C4'-P energy: -27.096
bonds (distance) P-C4' energy: -27.162
flat angles C4'-P-C4' energy: -29.373
flat angles P-C4'-P energy: -27.894
tors. eta vs tors. theta energy: -52.432
Dist. restrs. and SS energy: 0.338 (S_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: 471
Temperature: 1.000000
Total energy: -627.529642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.529642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.673767 (E_RNA)
where:
Base-Base interactions energy: -460.290
where: short stacking energy: -178.051
Base-Backbone interact. energy: -0.001
local terms energy: -167.381977
where:
bonds (distance) C4'-P energy: -28.027
bonds (distance) P-C4' energy: -29.909
flat angles C4'-P-C4' energy: -31.733
flat angles P-C4'-P energy: -26.380
tors. eta vs tors. theta energy: -51.333
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -619.556176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.556176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.872307 (E_RNA)
where:
Base-Base interactions energy: -457.334
where: short stacking energy: -171.389
Base-Backbone interact. energy: -0.005
local terms energy: -162.533220
where:
bonds (distance) C4'-P energy: -30.198
bonds (distance) P-C4' energy: -22.668
flat angles C4'-P-C4' energy: -34.002
flat angles P-C4'-P energy: -25.615
tors. eta vs tors. theta energy: -50.051
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -584.003226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.003226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.742960 (E_RNA)
where:
Base-Base interactions energy: -425.311
where: short stacking energy: -158.379
Base-Backbone interact. energy: 1.539
local terms energy: -160.971486
where:
bonds (distance) C4'-P energy: -28.997
bonds (distance) P-C4' energy: -24.486
flat angles C4'-P-C4' energy: -36.608
flat angles P-C4'-P energy: -25.511
tors. eta vs tors. theta energy: -45.369
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -602.190312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.190312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.370793 (E_RNA)
where:
Base-Base interactions energy: -448.376
where: short stacking energy: -169.404
Base-Backbone interact. energy: -0.001
local terms energy: -153.993599
where:
bonds (distance) C4'-P energy: -17.356
bonds (distance) P-C4' energy: -23.419
flat angles C4'-P-C4' energy: -37.486
flat angles P-C4'-P energy: -25.445
tors. eta vs tors. theta energy: -50.288
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -564.934374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.934374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.936365 (E_RNA)
where:
Base-Base interactions energy: -420.581
where: short stacking energy: -153.892
Base-Backbone interact. energy: -0.538
local terms energy: -144.817411
where:
bonds (distance) C4'-P energy: -24.357
bonds (distance) P-C4' energy: -28.213
flat angles C4'-P-C4' energy: -27.963
flat angles P-C4'-P energy: -22.528
tors. eta vs tors. theta energy: -41.756
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -547.585173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.585173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.274758 (E_RNA)
where:
Base-Base interactions energy: -410.497
where: short stacking energy: -155.960
Base-Backbone interact. energy: -0.137
local terms energy: -137.640639
where:
bonds (distance) C4'-P energy: -14.694
bonds (distance) P-C4' energy: -30.046
flat angles C4'-P-C4' energy: -27.127
flat angles P-C4'-P energy: -25.583
tors. eta vs tors. theta energy: -40.191
Dist. restrs. and SS energy: 0.690 (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: 1
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -540.333333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.333333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.466860 (E_RNA)
where:
Base-Base interactions energy: -406.845
where: short stacking energy: -139.262
Base-Backbone interact. energy: -0.859
local terms energy: -132.762297
where:
bonds (distance) C4'-P energy: -25.997
bonds (distance) P-C4' energy: -17.493
flat angles C4'-P-C4' energy: -28.679
flat angles P-C4'-P energy: -20.035
tors. eta vs tors. theta energy: -40.558
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -522.166040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.166040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.994866 (E_RNA)
where:
Base-Base interactions energy: -378.646
where: short stacking energy: -143.294
Base-Backbone interact. energy: -0.068
local terms energy: -145.280799
where:
bonds (distance) C4'-P energy: -28.985
bonds (distance) P-C4' energy: -23.408
flat angles C4'-P-C4' energy: -30.397
flat angles P-C4'-P energy: -20.533
tors. eta vs tors. theta energy: -41.958
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -640.230072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.230072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.414044 (E_RNA)
where:
Base-Base interactions energy: -464.420
where: short stacking energy: -177.855
Base-Backbone interact. energy: -0.002
local terms energy: -176.525870
where:
bonds (distance) C4'-P energy: -27.789
bonds (distance) P-C4' energy: -33.061
flat angles C4'-P-C4' energy: -37.202
flat angles P-C4'-P energy: -26.872
tors. eta vs tors. theta energy: -51.602
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -632.699199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.699199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.647963 (E_RNA)
where:
Base-Base interactions energy: -456.452
where: short stacking energy: -179.110
Base-Backbone interact. energy: -0.002
local terms energy: -177.193784
where:
bonds (distance) C4'-P energy: -32.311
bonds (distance) P-C4' energy: -26.091
flat angles C4'-P-C4' energy: -36.944
flat angles P-C4'-P energy: -26.281
tors. eta vs tors. theta energy: -55.566
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -624.098181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.098181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.521490 (E_RNA)
where:
Base-Base interactions energy: -449.748
where: short stacking energy: -173.844
Base-Backbone interact. energy: -0.000
local terms energy: -174.772915
where:
bonds (distance) C4'-P energy: -26.900
bonds (distance) P-C4' energy: -31.099
flat angles C4'-P-C4' energy: -36.779
flat angles P-C4'-P energy: -27.340
tors. eta vs tors. theta energy: -52.655
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -618.155133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.155133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.518303 (E_RNA)
where:
Base-Base interactions energy: -454.215
where: short stacking energy: -172.255
Base-Backbone interact. energy: -0.001
local terms energy: -164.302522
where:
bonds (distance) C4'-P energy: -23.355
bonds (distance) P-C4' energy: -33.013
flat angles C4'-P-C4' energy: -30.872
flat angles P-C4'-P energy: -26.357
tors. eta vs tors. theta energy: -50.705
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -613.433296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.433296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.036918 (E_RNA)
where:
Base-Base interactions energy: -451.002
where: short stacking energy: -176.746
Base-Backbone interact. energy: -0.448
local terms energy: -162.587024
where:
bonds (distance) C4'-P energy: -26.603
bonds (distance) P-C4' energy: -24.944
flat angles C4'-P-C4' energy: -33.500
flat angles P-C4'-P energy: -25.006
tors. eta vs tors. theta energy: -52.535
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -569.447653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.447653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.274366 (E_RNA)
where:
Base-Base interactions energy: -421.090
where: short stacking energy: -152.762
Base-Backbone interact. energy: 1.586
local terms energy: -150.770233
where:
bonds (distance) C4'-P energy: -24.109
bonds (distance) P-C4' energy: -24.730
flat angles C4'-P-C4' energy: -34.543
flat angles P-C4'-P energy: -25.708
tors. eta vs tors. theta energy: -41.680
Dist. restrs. and SS energy: 0.827 (S_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: 472
Temperature: 1.200000
Total energy: -558.193063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.193063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.558027 (E_RNA)
where:
Base-Base interactions energy: -414.837
where: short stacking energy: -153.999
Base-Backbone interact. energy: -0.092
local terms energy: -144.432282
where:
bonds (distance) C4'-P energy: -21.964
bonds (distance) P-C4' energy: -26.368
flat angles C4'-P-C4' energy: -31.047
flat angles P-C4'-P energy: -25.693
tors. eta vs tors. theta energy: -39.360
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -555.517765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.517765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.563876 (E_RNA)
where:
Base-Base interactions energy: -416.266
where: short stacking energy: -154.332
Base-Backbone interact. energy: 3.986
local terms energy: -144.283847
where:
bonds (distance) C4'-P energy: -19.562
bonds (distance) P-C4' energy: -29.286
flat angles C4'-P-C4' energy: -32.135
flat angles P-C4'-P energy: -19.785
tors. eta vs tors. theta energy: -43.515
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -523.458157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.458157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.819402 (E_RNA)
where:
Base-Base interactions energy: -393.680
where: short stacking energy: -147.351
Base-Backbone interact. energy: 2.538
local terms energy: -133.677135
where:
bonds (distance) C4'-P energy: -21.761
bonds (distance) P-C4' energy: -24.174
flat angles C4'-P-C4' energy: -26.246
flat angles P-C4'-P energy: -20.736
tors. eta vs tors. theta energy: -40.760
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -521.057812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.057812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.884303 (E_RNA)
where:
Base-Base interactions energy: -393.613
where: short stacking energy: -147.825
Base-Backbone interact. energy: 0.704
local terms energy: -129.975667
where:
bonds (distance) C4'-P energy: -29.114
bonds (distance) P-C4' energy: -22.902
flat angles C4'-P-C4' energy: -25.751
flat angles P-C4'-P energy: -14.401
tors. eta vs tors. theta energy: -37.807
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -639.733149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.733149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.977511 (E_RNA)
where:
Base-Base interactions energy: -459.422
where: short stacking energy: -176.400
Base-Backbone interact. energy: -0.042
local terms energy: -180.642066
where:
bonds (distance) C4'-P energy: -31.324
bonds (distance) P-C4' energy: -29.477
flat angles C4'-P-C4' energy: -35.312
flat angles P-C4'-P energy: -30.247
tors. eta vs tors. theta energy: -54.282
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -629.482960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.482960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.657577 (E_RNA)
where:
Base-Base interactions energy: -462.393
where: short stacking energy: -171.992
Base-Backbone interact. energy: 0.330
local terms energy: -167.594784
where:
bonds (distance) C4'-P energy: -28.060
bonds (distance) P-C4' energy: -29.009
flat angles C4'-P-C4' energy: -35.208
flat angles P-C4'-P energy: -23.582
tors. eta vs tors. theta energy: -51.736
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -627.768977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.768977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.087606 (E_RNA)
where:
Base-Base interactions energy: -460.697
where: short stacking energy: -179.528
Base-Backbone interact. energy: -0.371
local terms energy: -167.020082
where:
bonds (distance) C4'-P energy: -24.319
bonds (distance) P-C4' energy: -27.492
flat angles C4'-P-C4' energy: -35.611
flat angles P-C4'-P energy: -29.293
tors. eta vs tors. theta energy: -50.305
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -619.546934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.546934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.048182 (E_RNA)
where:
Base-Base interactions energy: -445.601
where: short stacking energy: -169.675
Base-Backbone interact. energy: -0.001
local terms energy: -174.446218
where:
bonds (distance) C4'-P energy: -30.348
bonds (distance) P-C4' energy: -30.711
flat angles C4'-P-C4' energy: -34.525
flat angles P-C4'-P energy: -25.632
tors. eta vs tors. theta energy: -53.230
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -615.322577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.322577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.548256 (E_RNA)
where:
Base-Base interactions energy: -448.710
where: short stacking energy: -173.018
Base-Backbone interact. energy: 0.389
local terms energy: -167.227029
where:
bonds (distance) C4'-P energy: -33.225
bonds (distance) P-C4' energy: -24.099
flat angles C4'-P-C4' energy: -34.608
flat angles P-C4'-P energy: -25.504
tors. eta vs tors. theta energy: -49.792
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -573.735839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.735839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.942071 (E_RNA)
where:
Base-Base interactions energy: -429.342
where: short stacking energy: -154.488
Base-Backbone interact. energy: 1.626
local terms energy: -146.226675
where:
bonds (distance) C4'-P energy: -28.998
bonds (distance) P-C4' energy: -25.983
flat angles C4'-P-C4' energy: -30.333
flat angles P-C4'-P energy: -17.700
tors. eta vs tors. theta energy: -43.212
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -556.457622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.457622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.792991 (E_RNA)
where:
Base-Base interactions energy: -426.703
where: short stacking energy: -158.369
Base-Backbone interact. energy: 1.990
local terms energy: -132.079767
where:
bonds (distance) C4'-P energy: -23.424
bonds (distance) P-C4' energy: -18.057
flat angles C4'-P-C4' energy: -25.380
flat angles P-C4'-P energy: -23.070
tors. eta vs tors. theta energy: -42.149
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -556.578670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.578670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.742955 (E_RNA)
where:
Base-Base interactions energy: -425.533
where: short stacking energy: -160.940
Base-Backbone interact. energy: 4.072
local terms energy: -135.282551
where:
bonds (distance) C4'-P energy: -23.155
bonds (distance) P-C4' energy: -22.440
flat angles C4'-P-C4' energy: -25.632
flat angles P-C4'-P energy: -21.224
tors. eta vs tors. theta energy: -42.832
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -541.477968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.477968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.797335 (E_RNA)
where:
Base-Base interactions energy: -402.644
where: short stacking energy: -142.621
Base-Backbone interact. energy: -0.133
local terms energy: -139.019417
where:
bonds (distance) C4'-P energy: -21.346
bonds (distance) P-C4' energy: -26.578
flat angles C4'-P-C4' energy: -28.993
flat angles P-C4'-P energy: -20.270
tors. eta vs tors. theta energy: -41.832
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -505.165968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.165968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.936157 (E_RNA)
where:
Base-Base interactions energy: -363.114
where: short stacking energy: -142.505
Base-Backbone interact. energy: -0.671
local terms energy: -144.151035
where:
bonds (distance) C4'-P energy: -28.356
bonds (distance) P-C4' energy: -25.792
flat angles C4'-P-C4' energy: -26.185
flat angles P-C4'-P energy: -24.970
tors. eta vs tors. theta energy: -38.848
Dist. restrs. and SS energy: 2.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -631.850727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.850727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.108060 (E_RNA)
where:
Base-Base interactions energy: -465.951
where: short stacking energy: -178.634
Base-Backbone interact. energy: -0.001
local terms energy: -166.155933
where:
bonds (distance) C4'-P energy: -30.413
bonds (distance) P-C4' energy: -28.621
flat angles C4'-P-C4' energy: -29.819
flat angles P-C4'-P energy: -25.918
tors. eta vs tors. theta energy: -51.385
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -643.254885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.254885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.427208 (E_RNA)
where:
Base-Base interactions energy: -464.479
where: short stacking energy: -180.668
Base-Backbone interact. energy: -0.000
local terms energy: -178.947578
where:
bonds (distance) C4'-P energy: -31.727
bonds (distance) P-C4' energy: -29.846
flat angles C4'-P-C4' energy: -34.897
flat angles P-C4'-P energy: -29.383
tors. eta vs tors. theta energy: -53.095
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -632.873426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.873426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.027046 (E_RNA)
where:
Base-Base interactions energy: -466.281
where: short stacking energy: -175.197
Base-Backbone interact. energy: -0.001
local terms energy: -166.744821
where:
bonds (distance) C4'-P energy: -24.839
bonds (distance) P-C4' energy: -27.770
flat angles C4'-P-C4' energy: -33.000
flat angles P-C4'-P energy: -28.587
tors. eta vs tors. theta energy: -52.550
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -626.783379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.783379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.212064 (E_RNA)
where:
Base-Base interactions energy: -454.057
where: short stacking energy: -177.779
Base-Backbone interact. energy: -0.003
local terms energy: -173.152484
where:
bonds (distance) C4'-P energy: -25.565
bonds (distance) P-C4' energy: -34.580
flat angles C4'-P-C4' energy: -33.935
flat angles P-C4'-P energy: -23.905
tors. eta vs tors. theta energy: -55.167
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -616.669825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.669825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.158780 (E_RNA)
where:
Base-Base interactions energy: -450.445
where: short stacking energy: -172.370
Base-Backbone interact. energy: -0.000
local terms energy: -166.713321
where:
bonds (distance) C4'-P energy: -31.316
bonds (distance) P-C4' energy: -25.436
flat angles C4'-P-C4' energy: -32.461
flat angles P-C4'-P energy: -24.708
tors. eta vs tors. theta energy: -52.791
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -569.312657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.312657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.634629 (E_RNA)
where:
Base-Base interactions energy: -422.722
where: short stacking energy: -155.512
Base-Backbone interact. energy: 2.359
local terms energy: -149.520135
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -30.729
flat angles C4'-P-C4' energy: -32.030
flat angles P-C4'-P energy: -18.619
tors. eta vs tors. theta energy: -40.239
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -565.119276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.119276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.550272 (E_RNA)
where:
Base-Base interactions energy: -419.661
where: short stacking energy: -152.765
Base-Backbone interact. energy: -0.502
local terms energy: -145.387400
where:
bonds (distance) C4'-P energy: -20.978
bonds (distance) P-C4' energy: -31.061
flat angles C4'-P-C4' energy: -29.797
flat angles P-C4'-P energy: -23.861
tors. eta vs tors. theta energy: -39.690
Dist. restrs. and SS energy: 0.431 (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: 9
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -553.938492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.938492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.491703 (E_RNA)
where:
Base-Base interactions energy: -415.600
where: short stacking energy: -151.805
Base-Backbone interact. energy: 0.336
local terms energy: -139.227953
where:
bonds (distance) C4'-P energy: -21.381
bonds (distance) P-C4' energy: -25.378
flat angles C4'-P-C4' energy: -26.901
flat angles P-C4'-P energy: -21.231
tors. eta vs tors. theta energy: -44.338
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -514.183642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.183642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.107563 (E_RNA)
where:
Base-Base interactions energy: -397.299
where: short stacking energy: -147.154
Base-Backbone interact. energy: 1.743
local terms energy: -120.551295
where:
bonds (distance) C4'-P energy: -16.281
bonds (distance) P-C4' energy: -18.111
flat angles C4'-P-C4' energy: -26.088
flat angles P-C4'-P energy: -20.357
tors. eta vs tors. theta energy: -39.715
Dist. restrs. and SS energy: 1.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -555.835558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.835558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.045335 (E_RNA)
where:
Base-Base interactions energy: -425.048
where: short stacking energy: -159.529
Base-Backbone interact. energy: 1.684
local terms energy: -132.681444
where:
bonds (distance) C4'-P energy: -14.761
bonds (distance) P-C4' energy: -26.979
flat angles C4'-P-C4' energy: -30.501
flat angles P-C4'-P energy: -17.547
tors. eta vs tors. theta energy: -42.894
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -636.310953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.310953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.429079 (E_RNA)
where:
Base-Base interactions energy: -467.851
where: short stacking energy: -178.909
Base-Backbone interact. energy: -0.246
local terms energy: -168.332022
where:
bonds (distance) C4'-P energy: -27.957
bonds (distance) P-C4' energy: -30.178
flat angles C4'-P-C4' energy: -28.578
flat angles P-C4'-P energy: -28.154
tors. eta vs tors. theta energy: -53.465
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -632.958511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.958511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.115055 (E_RNA)
where:
Base-Base interactions energy: -462.202
where: short stacking energy: -180.169
Base-Backbone interact. energy: -0.079
local terms energy: -170.833518
where:
bonds (distance) C4'-P energy: -30.426
bonds (distance) P-C4' energy: -30.187
flat angles C4'-P-C4' energy: -33.369
flat angles P-C4'-P energy: -24.682
tors. eta vs tors. theta energy: -52.169
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -634.178777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.178777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.528505 (E_RNA)
where:
Base-Base interactions energy: -460.358
where: short stacking energy: -176.844
Base-Backbone interact. energy: -0.004
local terms energy: -174.166673
where:
bonds (distance) C4'-P energy: -27.642
bonds (distance) P-C4' energy: -32.770
flat angles C4'-P-C4' energy: -35.627
flat angles P-C4'-P energy: -26.930
tors. eta vs tors. theta energy: -51.197
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -618.521451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.521451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.864377 (E_RNA)
where:
Base-Base interactions energy: -455.259
where: short stacking energy: -173.661
Base-Backbone interact. energy: -0.000
local terms energy: -163.604891
where:
bonds (distance) C4'-P energy: -27.568
bonds (distance) P-C4' energy: -27.183
flat angles C4'-P-C4' energy: -28.287
flat angles P-C4'-P energy: -29.108
tors. eta vs tors. theta energy: -51.459
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -608.656768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.656768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.845588 (E_RNA)
where:
Base-Base interactions energy: -450.877
where: short stacking energy: -172.405
Base-Backbone interact. energy: -0.024
local terms energy: -157.943974
where:
bonds (distance) C4'-P energy: -28.560
bonds (distance) P-C4' energy: -26.510
flat angles C4'-P-C4' energy: -28.415
flat angles P-C4'-P energy: -23.397
tors. eta vs tors. theta energy: -51.061
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -569.082044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.082044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.436453 (E_RNA)
where:
Base-Base interactions energy: -425.632
where: short stacking energy: -156.952
Base-Backbone interact. energy: 0.803
local terms energy: -144.607251
where:
bonds (distance) C4'-P energy: -18.425
bonds (distance) P-C4' energy: -24.665
flat angles C4'-P-C4' energy: -30.992
flat angles P-C4'-P energy: -24.602
tors. eta vs tors. theta energy: -45.923
Dist. restrs. and SS energy: 0.354 (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: 6
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -566.535817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.535817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.498445 (E_RNA)
where:
Base-Base interactions energy: -414.207
where: short stacking energy: -150.826
Base-Backbone interact. energy: 2.804
local terms energy: -156.095976
where:
bonds (distance) C4'-P energy: -30.736
bonds (distance) P-C4' energy: -26.882
flat angles C4'-P-C4' energy: -32.873
flat angles P-C4'-P energy: -23.603
tors. eta vs tors. theta energy: -42.002
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -523.266705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.266705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.911716 (E_RNA)
where:
Base-Base interactions energy: -395.905
where: short stacking energy: -140.946
Base-Backbone interact. energy: 0.070
local terms energy: -129.076828
where:
bonds (distance) C4'-P energy: -25.879
bonds (distance) P-C4' energy: -23.623
flat angles C4'-P-C4' energy: -27.888
flat angles P-C4'-P energy: -11.520
tors. eta vs tors. theta energy: -40.167
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -549.171038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.171038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.034165 (E_RNA)
where:
Base-Base interactions energy: -409.256
where: short stacking energy: -152.517
Base-Backbone interact. energy: 2.232
local terms energy: -145.009631
where:
bonds (distance) C4'-P energy: -23.143
bonds (distance) P-C4' energy: -26.735
flat angles C4'-P-C4' energy: -30.182
flat angles P-C4'-P energy: -24.693
tors. eta vs tors. theta energy: -40.257
Dist. restrs. and SS energy: 2.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -532.972329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.972329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.567887 (E_RNA)
where:
Base-Base interactions energy: -405.724
where: short stacking energy: -152.709
Base-Backbone interact. energy: 3.342
local terms energy: -131.185781
where:
bonds (distance) C4'-P energy: -15.005
bonds (distance) P-C4' energy: -23.262
flat angles C4'-P-C4' energy: -28.009
flat angles P-C4'-P energy: -22.017
tors. eta vs tors. theta energy: -42.892
Dist. restrs. and SS energy: 0.596 (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: 2
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -635.698707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.698707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.920925 (E_RNA)
where:
Base-Base interactions energy: -460.578
where: short stacking energy: -176.602
Base-Backbone interact. energy: -0.165
local terms energy: -175.177770
where:
bonds (distance) C4'-P energy: -29.106
bonds (distance) P-C4' energy: -31.266
flat angles C4'-P-C4' energy: -35.749
flat angles P-C4'-P energy: -27.823
tors. eta vs tors. theta energy: -51.233
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -638.448551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.448551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.867116 (E_RNA)
where:
Base-Base interactions energy: -465.295
where: short stacking energy: -177.226
Base-Backbone interact. energy: -0.001
local terms energy: -173.570854
where:
bonds (distance) C4'-P energy: -33.939
bonds (distance) P-C4' energy: -31.629
flat angles C4'-P-C4' energy: -33.223
flat angles P-C4'-P energy: -20.921
tors. eta vs tors. theta energy: -53.859
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -617.689217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.689217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.274843 (E_RNA)
where:
Base-Base interactions energy: -449.194
where: short stacking energy: -173.232
Base-Backbone interact. energy: -0.002
local terms energy: -169.078963
where:
bonds (distance) C4'-P energy: -31.724
bonds (distance) P-C4' energy: -30.294
flat angles C4'-P-C4' energy: -31.251
flat angles P-C4'-P energy: -25.923
tors. eta vs tors. theta energy: -49.888
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -625.147408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.147408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.464744 (E_RNA)
where:
Base-Base interactions energy: -466.851
where: short stacking energy: -178.902
Base-Backbone interact. energy: -0.001
local terms energy: -158.612988
where:
bonds (distance) C4'-P energy: -31.977
bonds (distance) P-C4' energy: -20.542
flat angles C4'-P-C4' energy: -33.920
flat angles P-C4'-P energy: -19.377
tors. eta vs tors. theta energy: -52.797
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -604.120223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.120223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.421353 (E_RNA)
where:
Base-Base interactions energy: -446.492
where: short stacking energy: -170.156
Base-Backbone interact. energy: -0.202
local terms energy: -157.727343
where:
bonds (distance) C4'-P energy: -22.813
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -33.098
flat angles P-C4'-P energy: -22.899
tors. eta vs tors. theta energy: -50.772
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -571.976316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.976316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.230028 (E_RNA)
where:
Base-Base interactions energy: -429.988
where: short stacking energy: -161.301
Base-Backbone interact. energy: 0.176
local terms energy: -142.418314
where:
bonds (distance) C4'-P energy: -20.439
bonds (distance) P-C4' energy: -30.452
flat angles C4'-P-C4' energy: -29.898
flat angles P-C4'-P energy: -19.026
tors. eta vs tors. theta energy: -42.604
Dist. restrs. and SS energy: 0.254 (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: 1
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -546.308609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.308609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.882362 (E_RNA)
where:
Base-Base interactions energy: -417.693
where: short stacking energy: -152.282
Base-Backbone interact. energy: 4.287
local terms energy: -133.476893
where:
bonds (distance) C4'-P energy: -17.091
bonds (distance) P-C4' energy: -19.403
flat angles C4'-P-C4' energy: -30.461
flat angles P-C4'-P energy: -24.304
tors. eta vs tors. theta energy: -42.219
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -541.603723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.603723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.421972 (E_RNA)
where:
Base-Base interactions energy: -398.120
where: short stacking energy: -142.693
Base-Backbone interact. energy: 0.075
local terms energy: -144.376427
where:
bonds (distance) C4'-P energy: -26.533
bonds (distance) P-C4' energy: -19.514
flat angles C4'-P-C4' energy: -31.567
flat angles P-C4'-P energy: -23.959
tors. eta vs tors. theta energy: -42.804
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -534.331853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.331853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.178069 (E_RNA)
where:
Base-Base interactions energy: -407.622
where: short stacking energy: -152.172
Base-Backbone interact. energy: 1.128
local terms energy: -128.684263
where:
bonds (distance) C4'-P energy: -25.161
bonds (distance) P-C4' energy: -24.754
flat angles C4'-P-C4' energy: -20.776
flat angles P-C4'-P energy: -17.777
tors. eta vs tors. theta energy: -40.216
Dist. restrs. and SS energy: 0.846 (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: 10
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -522.431244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.431244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.229715 (E_RNA)
where:
Base-Base interactions energy: -397.467
where: short stacking energy: -149.651
Base-Backbone interact. energy: 0.388
local terms energy: -126.151363
where:
bonds (distance) C4'-P energy: -19.534
bonds (distance) P-C4' energy: -22.352
flat angles C4'-P-C4' energy: -25.113
flat angles P-C4'-P energy: -19.760
tors. eta vs tors. theta energy: -39.392
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -620.151675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.151675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.460860 (E_RNA)
where:
Base-Base interactions energy: -452.048
where: short stacking energy: -171.208
Base-Backbone interact. energy: -0.009
local terms energy: -168.403903
where:
bonds (distance) C4'-P energy: -28.828
bonds (distance) P-C4' energy: -32.914
flat angles C4'-P-C4' energy: -34.422
flat angles P-C4'-P energy: -22.150
tors. eta vs tors. theta energy: -50.090
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -619.210859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.210859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.714217 (E_RNA)
where:
Base-Base interactions energy: -451.369
where: short stacking energy: -172.274
Base-Backbone interact. energy: -0.004
local terms energy: -168.340776
where:
bonds (distance) C4'-P energy: -30.247
bonds (distance) P-C4' energy: -31.175
flat angles C4'-P-C4' energy: -34.115
flat angles P-C4'-P energy: -21.440
tors. eta vs tors. theta energy: -51.364
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -637.350099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.350099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.689306 (E_RNA)
where:
Base-Base interactions energy: -467.569
where: short stacking energy: -179.381
Base-Backbone interact. energy: -0.122
local terms energy: -169.997897
where:
bonds (distance) C4'-P energy: -22.635
bonds (distance) P-C4' energy: -32.297
flat angles C4'-P-C4' energy: -36.078
flat angles P-C4'-P energy: -25.928
tors. eta vs tors. theta energy: -53.060
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -616.208285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.208285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.465953 (E_RNA)
where:
Base-Base interactions energy: -448.788
where: short stacking energy: -171.429
Base-Backbone interact. energy: -0.010
local terms energy: -167.668775
where:
bonds (distance) C4'-P energy: -28.187
bonds (distance) P-C4' energy: -28.680
flat angles C4'-P-C4' energy: -34.942
flat angles P-C4'-P energy: -25.392
tors. eta vs tors. theta energy: -50.469
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -608.115152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.115152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.605476 (E_RNA)
where:
Base-Base interactions energy: -444.275
where: short stacking energy: -168.835
Base-Backbone interact. energy: 0.955
local terms energy: -165.285822
where:
bonds (distance) C4'-P energy: -29.921
bonds (distance) P-C4' energy: -27.607
flat angles C4'-P-C4' energy: -35.223
flat angles P-C4'-P energy: -21.246
tors. eta vs tors. theta energy: -51.290
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -559.732893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.732893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.379517 (E_RNA)
where:
Base-Base interactions energy: -413.445
where: short stacking energy: -151.059
Base-Backbone interact. energy: 2.547
local terms energy: -149.481292
where:
bonds (distance) C4'-P energy: -23.163
bonds (distance) P-C4' energy: -29.772
flat angles C4'-P-C4' energy: -27.823
flat angles P-C4'-P energy: -25.759
tors. eta vs tors. theta energy: -42.964
Dist. restrs. and SS energy: 0.647 (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: 7
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -552.450464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.450464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.003748 (E_RNA)
where:
Base-Base interactions energy: -408.397
where: short stacking energy: -152.341
Base-Backbone interact. energy: -0.858
local terms energy: -146.002875
where:
bonds (distance) C4'-P energy: -19.017
bonds (distance) P-C4' energy: -27.052
flat angles C4'-P-C4' energy: -34.187
flat angles P-C4'-P energy: -22.391
tors. eta vs tors. theta energy: -43.356
Dist. restrs. and SS energy: 1.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -546.761398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.761398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.518814 (E_RNA)
where:
Base-Base interactions energy: -401.763
where: short stacking energy: -150.099
Base-Backbone interact. energy: -0.398
local terms energy: -147.358707
where:
bonds (distance) C4'-P energy: -26.746
bonds (distance) P-C4' energy: -29.570
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -19.872
tors. eta vs tors. theta energy: -40.383
Dist. restrs. and SS energy: 2.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -531.814032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.814032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.840279 (E_RNA)
where:
Base-Base interactions energy: -400.451
where: short stacking energy: -148.898
Base-Backbone interact. energy: 2.460
local terms energy: -134.850040
where:
bonds (distance) C4'-P energy: -27.951
bonds (distance) P-C4' energy: -22.576
flat angles C4'-P-C4' energy: -26.683
flat angles P-C4'-P energy: -17.236
tors. eta vs tors. theta energy: -40.405
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -540.699215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.699215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.621907 (E_RNA)
where:
Base-Base interactions energy: -413.236
where: short stacking energy: -152.224
Base-Backbone interact. energy: 0.536
local terms energy: -128.921204
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -21.472
flat angles C4'-P-C4' energy: -23.568
flat angles P-C4'-P energy: -19.080
tors. eta vs tors. theta energy: -40.748
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -622.867557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.867557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.477051 (E_RNA)
where:
Base-Base interactions energy: -464.223
where: short stacking energy: -176.444
Base-Backbone interact. energy: -0.037
local terms energy: -159.216654
where:
bonds (distance) C4'-P energy: -27.389
bonds (distance) P-C4' energy: -24.526
flat angles C4'-P-C4' energy: -30.379
flat angles P-C4'-P energy: -23.965
tors. eta vs tors. theta energy: -52.958
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -623.941644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.941644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.239890 (E_RNA)
where:
Base-Base interactions energy: -455.518
where: short stacking energy: -173.535
Base-Backbone interact. energy: -0.001
local terms energy: -168.720561
where:
bonds (distance) C4'-P energy: -23.365
bonds (distance) P-C4' energy: -28.502
flat angles C4'-P-C4' energy: -37.059
flat angles P-C4'-P energy: -27.847
tors. eta vs tors. theta energy: -51.947
Dist. restrs. and SS energy: 0.298 (S_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: 478
Temperature: 1.000000
Total energy: -629.106766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.106766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.463018 (E_RNA)
where:
Base-Base interactions energy: -463.525
where: short stacking energy: -176.499
Base-Backbone interact. energy: -0.000
local terms energy: -165.938066
where:
bonds (distance) C4'-P energy: -28.646
bonds (distance) P-C4' energy: -28.457
flat angles C4'-P-C4' energy: -30.636
flat angles P-C4'-P energy: -27.927
tors. eta vs tors. theta energy: -50.272
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -618.657826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.657826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.759735 (E_RNA)
where:
Base-Base interactions energy: -460.217
where: short stacking energy: -175.255
Base-Backbone interact. energy: -0.003
local terms energy: -158.538871
where:
bonds (distance) C4'-P energy: -22.252
bonds (distance) P-C4' energy: -24.096
flat angles C4'-P-C4' energy: -35.182
flat angles P-C4'-P energy: -25.124
tors. eta vs tors. theta energy: -51.884
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -619.105177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.105177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.007004 (E_RNA)
where:
Base-Base interactions energy: -445.209
where: short stacking energy: -170.153
Base-Backbone interact. energy: -0.002
local terms energy: -174.848629
where:
bonds (distance) C4'-P energy: -32.459
bonds (distance) P-C4' energy: -31.240
flat angles C4'-P-C4' energy: -34.029
flat angles P-C4'-P energy: -24.008
tors. eta vs tors. theta energy: -53.113
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -562.074674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.074674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.202743 (E_RNA)
where:
Base-Base interactions energy: -410.105
where: short stacking energy: -148.262
Base-Backbone interact. energy: -0.288
local terms energy: -152.809165
where:
bonds (distance) C4'-P energy: -25.462
bonds (distance) P-C4' energy: -35.582
flat angles C4'-P-C4' energy: -23.581
flat angles P-C4'-P energy: -22.436
tors. eta vs tors. theta energy: -45.749
Dist. restrs. and SS energy: 1.128 (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: 9
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -539.412997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.412997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.760013 (E_RNA)
where:
Base-Base interactions energy: -398.604
where: short stacking energy: -145.151
Base-Backbone interact. energy: 0.347
local terms energy: -142.502861
where:
bonds (distance) C4'-P energy: -29.134
bonds (distance) P-C4' energy: -28.328
flat angles C4'-P-C4' energy: -25.266
flat angles P-C4'-P energy: -17.227
tors. eta vs tors. theta energy: -42.548
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -562.960870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.960870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.386384 (E_RNA)
where:
Base-Base interactions energy: -423.763
where: short stacking energy: -153.830
Base-Backbone interact. energy: -0.554
local terms energy: -139.069311
where:
bonds (distance) C4'-P energy: -20.353
bonds (distance) P-C4' energy: -21.828
flat angles C4'-P-C4' energy: -32.688
flat angles P-C4'-P energy: -18.532
tors. eta vs tors. theta energy: -45.669
Dist. restrs. and SS energy: 0.426 (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: 478
Temperature: 1.300000
Total energy: -515.865340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.865340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.361086 (E_RNA)
where:
Base-Base interactions energy: -382.480
where: short stacking energy: -139.600
Base-Backbone interact. energy: -1.067
local terms energy: -136.813838
where:
bonds (distance) C4'-P energy: -19.546
bonds (distance) P-C4' energy: -28.209
flat angles C4'-P-C4' energy: -28.131
flat angles P-C4'-P energy: -19.156
tors. eta vs tors. theta energy: -41.771
Dist. restrs. and SS energy: 4.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -531.583731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.583731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.912056 (E_RNA)
where:
Base-Base interactions energy: -388.057
where: short stacking energy: -148.995
Base-Backbone interact. energy: -1.005
local terms energy: -143.849762
where:
bonds (distance) C4'-P energy: -23.541
bonds (distance) P-C4' energy: -26.599
flat angles C4'-P-C4' energy: -31.818
flat angles P-C4'-P energy: -21.538
tors. eta vs tors. theta energy: -40.354
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -633.095978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.095978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.298922 (E_RNA)
where:
Base-Base interactions energy: -472.056
where: short stacking energy: -178.479
Base-Backbone interact. energy: -0.004
local terms energy: -161.239280
where:
bonds (distance) C4'-P energy: -23.848
bonds (distance) P-C4' energy: -29.321
flat angles C4'-P-C4' energy: -33.357
flat angles P-C4'-P energy: -20.544
tors. eta vs tors. theta energy: -54.170
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -633.728075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.728075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.959404 (E_RNA)
where:
Base-Base interactions energy: -460.293
where: short stacking energy: -173.950
Base-Backbone interact. energy: -0.000
local terms energy: -173.666140
where:
bonds (distance) C4'-P energy: -28.717
bonds (distance) P-C4' energy: -27.839
flat angles C4'-P-C4' energy: -37.045
flat angles P-C4'-P energy: -25.691
tors. eta vs tors. theta energy: -54.374
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -615.555298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.555298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.836850 (E_RNA)
where:
Base-Base interactions energy: -455.223
where: short stacking energy: -167.109
Base-Backbone interact. energy: -0.413
local terms energy: -160.201584
where:
bonds (distance) C4'-P energy: -26.485
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -30.461
flat angles P-C4'-P energy: -24.035
tors. eta vs tors. theta energy: -50.958
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -620.925948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.925948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.381521 (E_RNA)
where:
Base-Base interactions energy: -457.241
where: short stacking energy: -173.629
Base-Backbone interact. energy: -0.000
local terms energy: -164.140359
where:
bonds (distance) C4'-P energy: -26.526
bonds (distance) P-C4' energy: -25.752
flat angles C4'-P-C4' energy: -33.644
flat angles P-C4'-P energy: -23.646
tors. eta vs tors. theta energy: -54.573
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -604.886394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.886394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.349596 (E_RNA)
where:
Base-Base interactions energy: -440.399
where: short stacking energy: -167.299
Base-Backbone interact. energy: -0.001
local terms energy: -164.950244
where:
bonds (distance) C4'-P energy: -31.548
bonds (distance) P-C4' energy: -28.641
flat angles C4'-P-C4' energy: -29.868
flat angles P-C4'-P energy: -25.460
tors. eta vs tors. theta energy: -49.433
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -538.777173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.777173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.602131 (E_RNA)
where:
Base-Base interactions energy: -403.512
where: short stacking energy: -150.364
Base-Backbone interact. energy: 0.597
local terms energy: -137.687150
where:
bonds (distance) C4'-P energy: -23.375
bonds (distance) P-C4' energy: -24.852
flat angles C4'-P-C4' energy: -32.048
flat angles P-C4'-P energy: -15.793
tors. eta vs tors. theta energy: -41.619
Dist. restrs. and SS energy: 1.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -558.107321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.107321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.616603 (E_RNA)
where:
Base-Base interactions energy: -418.964
where: short stacking energy: -149.264
Base-Backbone interact. energy: -0.357
local terms energy: -139.294930
where:
bonds (distance) C4'-P energy: -25.010
bonds (distance) P-C4' energy: -24.510
flat angles C4'-P-C4' energy: -25.424
flat angles P-C4'-P energy: -20.012
tors. eta vs tors. theta energy: -44.339
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -538.763544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.763544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.578778 (E_RNA)
where:
Base-Base interactions energy: -401.240
where: short stacking energy: -145.710
Base-Backbone interact. energy: 1.700
local terms energy: -140.038936
where:
bonds (distance) C4'-P energy: -26.824
bonds (distance) P-C4' energy: -18.090
flat angles C4'-P-C4' energy: -33.356
flat angles P-C4'-P energy: -19.997
tors. eta vs tors. theta energy: -41.771
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -543.242064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.242064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.100650 (E_RNA)
where:
Base-Base interactions energy: -413.710
where: short stacking energy: -155.304
Base-Backbone interact. energy: 0.310
local terms energy: -130.700688
where:
bonds (distance) C4'-P energy: -15.538
bonds (distance) P-C4' energy: -29.630
flat angles C4'-P-C4' energy: -28.914
flat angles P-C4'-P energy: -15.472
tors. eta vs tors. theta energy: -41.147
Dist. restrs. and SS energy: 0.859 (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: 6
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -529.320763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.320763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.299866 (E_RNA)
where:
Base-Base interactions energy: -408.873
where: short stacking energy: -153.543
Base-Backbone interact. energy: 0.471
local terms energy: -121.898432
where:
bonds (distance) C4'-P energy: -17.561
bonds (distance) P-C4' energy: -17.293
flat angles C4'-P-C4' energy: -29.928
flat angles P-C4'-P energy: -18.043
tors. eta vs tors. theta energy: -39.074
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -629.378598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.378598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.649368 (E_RNA)
where:
Base-Base interactions energy: -470.162
where: short stacking energy: -180.057
Base-Backbone interact. energy: -0.001
local terms energy: -159.485956
where:
bonds (distance) C4'-P energy: -28.944
bonds (distance) P-C4' energy: -28.443
flat angles C4'-P-C4' energy: -30.157
flat angles P-C4'-P energy: -21.249
tors. eta vs tors. theta energy: -50.691
Dist. restrs. and SS energy: 0.271 (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: 480
Temperature: 0.950000
Total energy: -631.956047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.956047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.376955 (E_RNA)
where:
Base-Base interactions energy: -463.434
where: short stacking energy: -175.408
Base-Backbone interact. energy: -0.166
local terms energy: -168.777030
where:
bonds (distance) C4'-P energy: -26.138
bonds (distance) P-C4' energy: -24.463
flat angles C4'-P-C4' energy: -38.233
flat angles P-C4'-P energy: -25.974
tors. eta vs tors. theta energy: -53.969
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -634.678502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.678502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.986065 (E_RNA)
where:
Base-Base interactions energy: -463.907
where: short stacking energy: -173.552
Base-Backbone interact. energy: -0.579
local terms energy: -170.500436
where:
bonds (distance) C4'-P energy: -31.978
bonds (distance) P-C4' energy: -25.047
flat angles C4'-P-C4' energy: -35.372
flat angles P-C4'-P energy: -25.970
tors. eta vs tors. theta energy: -52.133
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -616.055120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.055120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.303423 (E_RNA)
where:
Base-Base interactions energy: -448.876
where: short stacking energy: -170.142
Base-Backbone interact. energy: -0.009
local terms energy: -167.418816
where:
bonds (distance) C4'-P energy: -29.283
bonds (distance) P-C4' energy: -27.693
flat angles C4'-P-C4' energy: -34.625
flat angles P-C4'-P energy: -24.768
tors. eta vs tors. theta energy: -51.050
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -606.109053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.109053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.350350 (E_RNA)
where:
Base-Base interactions energy: -448.021
where: short stacking energy: -166.356
Base-Backbone interact. energy: -0.004
local terms energy: -158.324694
where:
bonds (distance) C4'-P energy: -21.546
bonds (distance) P-C4' energy: -29.240
flat angles C4'-P-C4' energy: -32.385
flat angles P-C4'-P energy: -23.120
tors. eta vs tors. theta energy: -52.034
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -555.883425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.883425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.608569 (E_RNA)
where:
Base-Base interactions energy: -410.155
where: short stacking energy: -152.710
Base-Backbone interact. energy: 2.626
local terms energy: -149.078913
where:
bonds (distance) C4'-P energy: -23.465
bonds (distance) P-C4' energy: -28.622
flat angles C4'-P-C4' energy: -32.550
flat angles P-C4'-P energy: -20.727
tors. eta vs tors. theta energy: -43.715
Dist. restrs. and SS energy: 0.725 (S_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: 480
Temperature: 1.200000
Total energy: -557.011518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.011518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.447903 (E_RNA)
where:
Base-Base interactions energy: -424.175
where: short stacking energy: -155.147
Base-Backbone interact. energy: 0.951
local terms energy: -134.223342
where:
bonds (distance) C4'-P energy: -22.175
bonds (distance) P-C4' energy: -27.514
flat angles C4'-P-C4' energy: -34.061
flat angles P-C4'-P energy: -7.060
tors. eta vs tors. theta energy: -43.413
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -538.503796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.503796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.872230 (E_RNA)
where:
Base-Base interactions energy: -397.203
where: short stacking energy: -141.982
Base-Backbone interact. energy: 0.917
local terms energy: -144.586660
where:
bonds (distance) C4'-P energy: -23.910
bonds (distance) P-C4' energy: -26.511
flat angles C4'-P-C4' energy: -34.847
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: -37.931
Dist. restrs. and SS energy: 2.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -542.077364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.077364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.927865 (E_RNA)
where:
Base-Base interactions energy: -410.998
where: short stacking energy: -158.082
Base-Backbone interact. energy: 0.790
local terms energy: -132.719783
where:
bonds (distance) C4'-P energy: -19.574
bonds (distance) P-C4' energy: -27.824
flat angles C4'-P-C4' energy: -28.651
flat angles P-C4'-P energy: -16.747
tors. eta vs tors. theta energy: -39.924
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -527.113539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.113539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.357397 (E_RNA)
where:
Base-Base interactions energy: -406.537
where: short stacking energy: -153.578
Base-Backbone interact. energy: 1.099
local terms energy: -121.920101
where:
bonds (distance) C4'-P energy: -19.493
bonds (distance) P-C4' energy: -19.803
flat angles C4'-P-C4' energy: -27.224
flat angles P-C4'-P energy: -14.733
tors. eta vs tors. theta energy: -40.666
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -646.009812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.009812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.109731 (E_RNA)
where:
Base-Base interactions energy: -471.883
where: short stacking energy: -178.973
Base-Backbone interact. energy: -0.001
local terms energy: -174.225573
where:
bonds (distance) C4'-P energy: -28.799
bonds (distance) P-C4' energy: -30.652
flat angles C4'-P-C4' energy: -34.935
flat angles P-C4'-P energy: -25.268
tors. eta vs tors. theta energy: -54.571
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -629.661994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.661994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.217916 (E_RNA)
where:
Base-Base interactions energy: -463.154
where: short stacking energy: -179.204
Base-Backbone interact. energy: 0.162
local terms energy: -167.225202
where:
bonds (distance) C4'-P energy: -28.981
bonds (distance) P-C4' energy: -32.201
flat angles C4'-P-C4' energy: -29.357
flat angles P-C4'-P energy: -24.206
tors. eta vs tors. theta energy: -52.479
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -624.889709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.889709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.341718 (E_RNA)
where:
Base-Base interactions energy: -459.961
where: short stacking energy: -172.012
Base-Backbone interact. energy: -0.149
local terms energy: -165.231441
where:
bonds (distance) C4'-P energy: -32.603
bonds (distance) P-C4' energy: -26.409
flat angles C4'-P-C4' energy: -31.733
flat angles P-C4'-P energy: -23.994
tors. eta vs tors. theta energy: -50.492
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -613.442800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.442800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.528632 (E_RNA)
where:
Base-Base interactions energy: -454.325
where: short stacking energy: -173.400
Base-Backbone interact. energy: -0.002
local terms energy: -159.202080
where:
bonds (distance) C4'-P energy: -23.899
bonds (distance) P-C4' energy: -29.033
flat angles C4'-P-C4' energy: -33.002
flat angles P-C4'-P energy: -21.719
tors. eta vs tors. theta energy: -51.549
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -609.292171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.292171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.711018 (E_RNA)
where:
Base-Base interactions energy: -452.483
where: short stacking energy: -170.685
Base-Backbone interact. energy: -0.043
local terms energy: -157.184778
where:
bonds (distance) C4'-P energy: -24.191
bonds (distance) P-C4' energy: -21.849
flat angles C4'-P-C4' energy: -32.436
flat angles P-C4'-P energy: -26.692
tors. eta vs tors. theta energy: -52.016
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -572.061263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.061263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.196160 (E_RNA)
where:
Base-Base interactions energy: -429.709
where: short stacking energy: -157.680
Base-Backbone interact. energy: 1.720
local terms energy: -144.206207
where:
bonds (distance) C4'-P energy: -26.453
bonds (distance) P-C4' energy: -21.338
flat angles C4'-P-C4' energy: -33.198
flat angles P-C4'-P energy: -21.578
tors. eta vs tors. theta energy: -41.640
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -546.921653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.921653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.135278 (E_RNA)
where:
Base-Base interactions energy: -415.022
where: short stacking energy: -144.476
Base-Backbone interact. energy: -0.313
local terms energy: -131.800530
where:
bonds (distance) C4'-P energy: -24.940
bonds (distance) P-C4' energy: -14.703
flat angles C4'-P-C4' energy: -34.296
flat angles P-C4'-P energy: -17.537
tors. eta vs tors. theta energy: -40.325
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -532.909593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.909593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.339995 (E_RNA)
where:
Base-Base interactions energy: -395.832
where: short stacking energy: -137.955
Base-Backbone interact. energy: 0.458
local terms energy: -137.966178
where:
bonds (distance) C4'-P energy: -24.245
bonds (distance) P-C4' energy: -29.734
flat angles C4'-P-C4' energy: -22.542
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -39.600
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -529.862970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.862970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.522490 (E_RNA)
where:
Base-Base interactions energy: -397.669
where: short stacking energy: -140.905
Base-Backbone interact. energy: -0.327
local terms energy: -134.339168
where:
bonds (distance) C4'-P energy: -18.411
bonds (distance) P-C4' energy: -24.245
flat angles C4'-P-C4' energy: -30.491
flat angles P-C4'-P energy: -22.272
tors. eta vs tors. theta energy: -38.920
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -519.313589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.156908 (E_RNA)
where:
Base-Base interactions energy: -395.059
where: short stacking energy: -147.686
Base-Backbone interact. energy: 0.203
local terms energy: -126.300896
where:
bonds (distance) C4'-P energy: -18.350
bonds (distance) P-C4' energy: -21.308
flat angles C4'-P-C4' energy: -31.183
flat angles P-C4'-P energy: -15.270
tors. eta vs tors. theta energy: -40.190
Dist. restrs. and SS energy: 1.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -646.429570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.429570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.696970 (E_RNA)
where:
Base-Base interactions energy: -474.414
where: short stacking energy: -181.060
Base-Backbone interact. energy: -0.001
local terms energy: -172.282705
where:
bonds (distance) C4'-P energy: -27.585
bonds (distance) P-C4' energy: -32.278
flat angles C4'-P-C4' energy: -33.052
flat angles P-C4'-P energy: -27.093
tors. eta vs tors. theta energy: -52.276
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -628.956648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.956648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.365167 (E_RNA)
where:
Base-Base interactions energy: -460.537
where: short stacking energy: -176.451
Base-Backbone interact. energy: -0.242
local terms energy: -168.586467
where:
bonds (distance) C4'-P energy: -31.420
bonds (distance) P-C4' energy: -29.295
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -24.520
tors. eta vs tors. theta energy: -52.210
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -622.751172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.751172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.015691 (E_RNA)
where:
Base-Base interactions energy: -461.917
where: short stacking energy: -176.222
Base-Backbone interact. energy: -0.001
local terms energy: -161.097961
where:
bonds (distance) C4'-P energy: -23.292
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -32.127
flat angles P-C4'-P energy: -23.220
tors. eta vs tors. theta energy: -52.295
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -613.237519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.237519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.953055 (E_RNA)
where:
Base-Base interactions energy: -445.415
where: short stacking energy: -169.434
Base-Backbone interact. energy: -0.005
local terms energy: -169.082537
where:
bonds (distance) C4'-P energy: -25.179
bonds (distance) P-C4' energy: -29.231
flat angles C4'-P-C4' energy: -33.051
flat angles P-C4'-P energy: -30.249
tors. eta vs tors. theta energy: -51.373
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -581.354124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.354124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.919588 (E_RNA)
where:
Base-Base interactions energy: -418.413
where: short stacking energy: -153.075
Base-Backbone interact. energy: 0.185
local terms energy: -163.691469
where:
bonds (distance) C4'-P energy: -31.941
bonds (distance) P-C4' energy: -26.603
flat angles C4'-P-C4' energy: -35.833
flat angles P-C4'-P energy: -24.548
tors. eta vs tors. theta energy: -44.765
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -593.785709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.785709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.216773 (E_RNA)
where:
Base-Base interactions energy: -443.226
where: short stacking energy: -168.436
Base-Backbone interact. energy: -0.006
local terms energy: -150.985270
where:
bonds (distance) C4'-P energy: -23.207
bonds (distance) P-C4' energy: -26.205
flat angles C4'-P-C4' energy: -31.328
flat angles P-C4'-P energy: -21.371
tors. eta vs tors. theta energy: -48.875
Dist. restrs. and SS energy: 0.431 (S_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: 482
Temperature: 1.200000
Total energy: -566.605876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.605876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.866833 (E_RNA)
where:
Base-Base interactions energy: -419.537
where: short stacking energy: -156.164
Base-Backbone interact. energy: 0.362
local terms energy: -148.692052
where:
bonds (distance) C4'-P energy: -28.765
bonds (distance) P-C4' energy: -31.097
flat angles C4'-P-C4' energy: -28.616
flat angles P-C4'-P energy: -19.547
tors. eta vs tors. theta energy: -40.668
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -532.771980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.771980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.400313 (E_RNA)
where:
Base-Base interactions energy: -389.633
where: short stacking energy: -139.908
Base-Backbone interact. energy: -0.469
local terms energy: -143.298263
where:
bonds (distance) C4'-P energy: -27.413
bonds (distance) P-C4' energy: -29.211
flat angles C4'-P-C4' energy: -24.792
flat angles P-C4'-P energy: -21.602
tors. eta vs tors. theta energy: -40.281
Dist. restrs. and SS energy: 0.628 (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: 10
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -531.536283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.536283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.411586 (E_RNA)
where:
Base-Base interactions energy: -399.735
where: short stacking energy: -146.355
Base-Backbone interact. energy: -0.753
local terms energy: -134.923588
where:
bonds (distance) C4'-P energy: -17.310
bonds (distance) P-C4' energy: -23.700
flat angles C4'-P-C4' energy: -29.831
flat angles P-C4'-P energy: -21.365
tors. eta vs tors. theta energy: -42.717
Dist. restrs. and SS energy: 3.875 (S_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: 482
Temperature: 1.350000
Total energy: -527.646764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.646764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.486380 (E_RNA)
where:
Base-Base interactions energy: -402.969
where: short stacking energy: -142.702
Base-Backbone interact. energy: 0.495
local terms energy: -126.011879
where:
bonds (distance) C4'-P energy: -27.594
bonds (distance) P-C4' energy: -23.429
flat angles C4'-P-C4' energy: -27.008
flat angles P-C4'-P energy: -8.918
tors. eta vs tors. theta energy: -39.063
Dist. restrs. and SS energy: 0.840 (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: 2
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -637.099552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.099552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.198123 (E_RNA)
where:
Base-Base interactions energy: -463.964
where: short stacking energy: -174.393
Base-Backbone interact. energy: -0.002
local terms energy: -173.628419
where:
bonds (distance) C4'-P energy: -27.900
bonds (distance) P-C4' energy: -31.650
flat angles C4'-P-C4' energy: -35.028
flat angles P-C4'-P energy: -28.124
tors. eta vs tors. theta energy: -50.927
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -631.396402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.396402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.656772 (E_RNA)
where:
Base-Base interactions energy: -458.319
where: short stacking energy: -176.606
Base-Backbone interact. energy: -0.000
local terms energy: -173.337662
where:
bonds (distance) C4'-P energy: -29.842
bonds (distance) P-C4' energy: -28.452
flat angles C4'-P-C4' energy: -35.681
flat angles P-C4'-P energy: -27.168
tors. eta vs tors. theta energy: -52.194
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -622.300860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.300860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.716667 (E_RNA)
where:
Base-Base interactions energy: -455.395
where: short stacking energy: -174.413
Base-Backbone interact. energy: -0.001
local terms energy: -167.320401
where:
bonds (distance) C4'-P energy: -32.343
bonds (distance) P-C4' energy: -26.036
flat angles C4'-P-C4' energy: -33.538
flat angles P-C4'-P energy: -24.674
tors. eta vs tors. theta energy: -50.730
Dist. restrs. and SS energy: 0.416 (S_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: 483
Temperature: 1.050000
Total energy: -585.708943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.708943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.154657 (E_RNA)
where:
Base-Base interactions energy: -432.465
where: short stacking energy: -160.531
Base-Backbone interact. energy: -0.287
local terms energy: -153.403131
where:
bonds (distance) C4'-P energy: -24.660
bonds (distance) P-C4' energy: -26.281
flat angles C4'-P-C4' energy: -37.676
flat angles P-C4'-P energy: -20.200
tors. eta vs tors. theta energy: -44.587
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -623.534757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.534757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.761410 (E_RNA)
where:
Base-Base interactions energy: -455.451
where: short stacking energy: -174.076
Base-Backbone interact. energy: -0.013
local terms energy: -168.297538
where:
bonds (distance) C4'-P energy: -25.877
bonds (distance) P-C4' energy: -30.436
flat angles C4'-P-C4' energy: -30.759
flat angles P-C4'-P energy: -29.087
tors. eta vs tors. theta energy: -52.139
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -619.196713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.196713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.386885 (E_RNA)
where:
Base-Base interactions energy: -453.540
where: short stacking energy: -172.730
Base-Backbone interact. energy: -0.004
local terms energy: -165.843309
where:
bonds (distance) C4'-P energy: -21.792
bonds (distance) P-C4' energy: -28.406
flat angles C4'-P-C4' energy: -35.479
flat angles P-C4'-P energy: -26.073
tors. eta vs tors. theta energy: -54.093
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -553.096940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.096940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.929262 (E_RNA)
where:
Base-Base interactions energy: -405.501
where: short stacking energy: -149.537
Base-Backbone interact. energy: -0.522
local terms energy: -148.906035
where:
bonds (distance) C4'-P energy: -28.505
bonds (distance) P-C4' energy: -29.692
flat angles C4'-P-C4' energy: -30.536
flat angles P-C4'-P energy: -18.504
tors. eta vs tors. theta energy: -41.668
Dist. restrs. and SS energy: 1.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -557.697588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.697588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.658820 (E_RNA)
where:
Base-Base interactions energy: -418.157
where: short stacking energy: -155.770
Base-Backbone interact. energy: 1.601
local terms energy: -142.102217
where:
bonds (distance) C4'-P energy: -17.589
bonds (distance) P-C4' energy: -30.647
flat angles C4'-P-C4' energy: -30.208
flat angles P-C4'-P energy: -19.949
tors. eta vs tors. theta energy: -43.709
Dist. restrs. and SS energy: 0.961 (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: 1
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -545.943380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.943380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.031425 (E_RNA)
where:
Base-Base interactions energy: -406.661
where: short stacking energy: -147.669
Base-Backbone interact. energy: 0.330
local terms energy: -140.700975
where:
bonds (distance) C4'-P energy: -27.180
bonds (distance) P-C4' energy: -23.097
flat angles C4'-P-C4' energy: -29.724
flat angles P-C4'-P energy: -19.883
tors. eta vs tors. theta energy: -40.817
Dist. restrs. and SS energy: 1.088 (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: 6
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -516.574517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.574517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.973006 (E_RNA)
where:
Base-Base interactions energy: -384.651
where: short stacking energy: -147.905
Base-Backbone interact. energy: 1.181
local terms energy: -136.660200
where:
bonds (distance) C4'-P energy: -28.067
bonds (distance) P-C4' energy: -33.302
flat angles C4'-P-C4' energy: -24.186
flat angles P-C4'-P energy: -12.665
tors. eta vs tors. theta energy: -38.440
Dist. restrs. and SS energy: 2.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -649.781608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.781608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.900377 (E_RNA)
where:
Base-Base interactions energy: -483.936
where: short stacking energy: -182.704
Base-Backbone interact. energy: -0.001
local terms energy: -165.962901
where:
bonds (distance) C4'-P energy: -24.301
bonds (distance) P-C4' energy: -27.330
flat angles C4'-P-C4' energy: -36.406
flat angles P-C4'-P energy: -26.068
tors. eta vs tors. theta energy: -51.858
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -637.670711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.670711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.057838 (E_RNA)
where:
Base-Base interactions energy: -456.985
where: short stacking energy: -179.040
Base-Backbone interact. energy: -0.000
local terms energy: -181.072101
where:
bonds (distance) C4'-P energy: -27.623
bonds (distance) P-C4' energy: -33.670
flat angles C4'-P-C4' energy: -35.260
flat angles P-C4'-P energy: -30.831
tors. eta vs tors. theta energy: -53.688
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -620.897005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.897005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.216690 (E_RNA)
where:
Base-Base interactions energy: -453.999
where: short stacking energy: -169.987
Base-Backbone interact. energy: -0.157
local terms energy: -167.060537
where:
bonds (distance) C4'-P energy: -28.254
bonds (distance) P-C4' energy: -29.826
flat angles C4'-P-C4' energy: -32.930
flat angles P-C4'-P energy: -23.697
tors. eta vs tors. theta energy: -52.353
Dist. restrs. and SS energy: 0.320 (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: 7
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -592.529635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.529635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.895870 (E_RNA)
where:
Base-Base interactions energy: -438.001
where: short stacking energy: -162.588
Base-Backbone interact. energy: 1.047
local terms energy: -155.942337
where:
bonds (distance) C4'-P energy: -31.388
bonds (distance) P-C4' energy: -30.544
flat angles C4'-P-C4' energy: -30.599
flat angles P-C4'-P energy: -21.317
tors. eta vs tors. theta energy: -42.094
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -609.925493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.925493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.981244 (E_RNA)
where:
Base-Base interactions energy: -450.122
where: short stacking energy: -173.238
Base-Backbone interact. energy: -0.000
local terms energy: -161.597387
where:
bonds (distance) C4'-P energy: -21.774
bonds (distance) P-C4' energy: -31.808
flat angles C4'-P-C4' energy: -34.717
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -51.454
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -606.686726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.686726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.089494 (E_RNA)
where:
Base-Base interactions energy: -443.580
where: short stacking energy: -167.745
Base-Backbone interact. energy: -0.057
local terms energy: -163.452196
where:
bonds (distance) C4'-P energy: -27.007
bonds (distance) P-C4' energy: -35.315
flat angles C4'-P-C4' energy: -26.800
flat angles P-C4'-P energy: -22.257
tors. eta vs tors. theta energy: -52.073
Dist. restrs. and SS energy: 0.403 (S_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: 484
Temperature: 1.200000
Total energy: -538.288218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.288218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.293862 (E_RNA)
where:
Base-Base interactions energy: -396.944
where: short stacking energy: -142.563
Base-Backbone interact. energy: -0.481
local terms energy: -141.869436
where:
bonds (distance) C4'-P energy: -21.167
bonds (distance) P-C4' energy: -26.521
flat angles C4'-P-C4' energy: -29.520
flat angles P-C4'-P energy: -25.698
tors. eta vs tors. theta energy: -38.963
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -532.468111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.468111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.477089 (E_RNA)
where:
Base-Base interactions energy: -401.792
where: short stacking energy: -148.345
Base-Backbone interact. energy: 0.996
local terms energy: -133.681338
where:
bonds (distance) C4'-P energy: -21.260
bonds (distance) P-C4' energy: -18.430
flat angles C4'-P-C4' energy: -28.301
flat angles P-C4'-P energy: -24.737
tors. eta vs tors. theta energy: -40.953
Dist. restrs. and SS energy: 2.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -530.007853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.007853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.866435 (E_RNA)
where:
Base-Base interactions energy: -396.655
where: short stacking energy: -144.316
Base-Backbone interact. energy: -1.182
local terms energy: -134.029857
where:
bonds (distance) C4'-P energy: -23.131
bonds (distance) P-C4' energy: -24.052
flat angles C4'-P-C4' energy: -27.811
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -39.843
Dist. restrs. and SS energy: 1.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -526.493722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.493722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.360618 (E_RNA)
where:
Base-Base interactions energy: -411.976
where: short stacking energy: -143.200
Base-Backbone interact. energy: 2.333
local terms energy: -117.717389
where:
bonds (distance) C4'-P energy: -16.603
bonds (distance) P-C4' energy: -18.800
flat angles C4'-P-C4' energy: -28.917
flat angles P-C4'-P energy: -13.683
tors. eta vs tors. theta energy: -39.714
Dist. restrs. and SS energy: 0.867 (S_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: 485
Temperature: 0.900000
Total energy: -647.369005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.369005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.421162 (E_RNA)
where:
Base-Base interactions energy: -468.853
where: short stacking energy: -179.069
Base-Backbone interact. energy: -0.001
local terms energy: -178.566994
where:
bonds (distance) C4'-P energy: -29.664
bonds (distance) P-C4' energy: -31.033
flat angles C4'-P-C4' energy: -35.699
flat angles P-C4'-P energy: -28.363
tors. eta vs tors. theta energy: -53.808
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -630.410168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.410168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.737212 (E_RNA)
where:
Base-Base interactions energy: -458.457
where: short stacking energy: -171.589
Base-Backbone interact. energy: -0.489
local terms energy: -171.790891
where:
bonds (distance) C4'-P energy: -25.973
bonds (distance) P-C4' energy: -29.746
flat angles C4'-P-C4' energy: -37.626
flat angles P-C4'-P energy: -26.729
tors. eta vs tors. theta energy: -51.717
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -622.187470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.187470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.452113 (E_RNA)
where:
Base-Base interactions energy: -460.136
where: short stacking energy: -175.400
Base-Backbone interact. energy: -0.045
local terms energy: -162.271007
where:
bonds (distance) C4'-P energy: -29.097
bonds (distance) P-C4' energy: -21.749
flat angles C4'-P-C4' energy: -36.116
flat angles P-C4'-P energy: -22.351
tors. eta vs tors. theta energy: -52.959
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -615.981048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.981048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.237699 (E_RNA)
where:
Base-Base interactions energy: -460.942
where: short stacking energy: -173.591
Base-Backbone interact. energy: -0.002
local terms energy: -155.293445
where:
bonds (distance) C4'-P energy: -24.855
bonds (distance) P-C4' energy: -30.930
flat angles C4'-P-C4' energy: -29.993
flat angles P-C4'-P energy: -20.264
tors. eta vs tors. theta energy: -49.251
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -578.410386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.410386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.875127 (E_RNA)
where:
Base-Base interactions energy: -422.198
where: short stacking energy: -158.728
Base-Backbone interact. energy: -0.642
local terms energy: -156.034617
where:
bonds (distance) C4'-P energy: -21.364
bonds (distance) P-C4' energy: -28.440
flat angles C4'-P-C4' energy: -36.727
flat angles P-C4'-P energy: -24.422
tors. eta vs tors. theta energy: -45.081
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -610.037448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.037448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.405763 (E_RNA)
where:
Base-Base interactions energy: -442.862
where: short stacking energy: -168.541
Base-Backbone interact. energy: -0.181
local terms energy: -167.363379
where:
bonds (distance) C4'-P energy: -27.193
bonds (distance) P-C4' energy: -28.991
flat angles C4'-P-C4' energy: -34.732
flat angles P-C4'-P energy: -23.541
tors. eta vs tors. theta energy: -52.906
Dist. restrs. and SS energy: 0.368 (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: 485
Temperature: 1.200000
Total energy: -557.114406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.114406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.452949 (E_RNA)
where:
Base-Base interactions energy: -421.943
where: short stacking energy: -154.909
Base-Backbone interact. energy: 1.645
local terms energy: -137.154725
where:
bonds (distance) C4'-P energy: -20.640
bonds (distance) P-C4' energy: -24.798
flat angles C4'-P-C4' energy: -30.375
flat angles P-C4'-P energy: -20.593
tors. eta vs tors. theta energy: -40.749
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -557.581451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.581451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.867319 (E_RNA)
where:
Base-Base interactions energy: -419.168
where: short stacking energy: -149.573
Base-Backbone interact. energy: 2.987
local terms energy: -142.802012
where:
bonds (distance) C4'-P energy: -21.444
bonds (distance) P-C4' energy: -26.382
flat angles C4'-P-C4' energy: -33.531
flat angles P-C4'-P energy: -21.788
tors. eta vs tors. theta energy: -39.657
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -511.438133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.438133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.562578 (E_RNA)
where:
Base-Base interactions energy: -393.941
where: short stacking energy: -145.941
Base-Backbone interact. energy: 2.737
local terms energy: -121.358874
where:
bonds (distance) C4'-P energy: -22.018
bonds (distance) P-C4' energy: -27.116
flat angles C4'-P-C4' energy: -25.374
flat angles P-C4'-P energy: -9.639
tors. eta vs tors. theta energy: -37.213
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -497.205937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.205937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.372570 (E_RNA)
where:
Base-Base interactions energy: -367.939
where: short stacking energy: -139.447
Base-Backbone interact. energy: -0.059
local terms energy: -131.374531
where:
bonds (distance) C4'-P energy: -23.731
bonds (distance) P-C4' energy: -25.426
flat angles C4'-P-C4' energy: -27.804
flat angles P-C4'-P energy: -16.258
tors. eta vs tors. theta energy: -38.156
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -642.972761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.972761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.097276 (E_RNA)
where:
Base-Base interactions energy: -465.907
where: short stacking energy: -177.380
Base-Backbone interact. energy: -0.000
local terms energy: -177.189714
where:
bonds (distance) C4'-P energy: -28.248
bonds (distance) P-C4' energy: -35.576
flat angles C4'-P-C4' energy: -37.373
flat angles P-C4'-P energy: -25.090
tors. eta vs tors. theta energy: -50.903
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -631.302874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.302874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.687692 (E_RNA)
where:
Base-Base interactions energy: -468.316
where: short stacking energy: -184.425
Base-Backbone interact. energy: -0.001
local terms energy: -163.371134
where:
bonds (distance) C4'-P energy: -26.559
bonds (distance) P-C4' energy: -27.802
flat angles C4'-P-C4' energy: -33.788
flat angles P-C4'-P energy: -22.395
tors. eta vs tors. theta energy: -52.828
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -628.936294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.936294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.280496 (E_RNA)
where:
Base-Base interactions energy: -463.104
where: short stacking energy: -181.364
Base-Backbone interact. energy: -0.001
local terms energy: -167.148978
where:
bonds (distance) C4'-P energy: -27.632
bonds (distance) P-C4' energy: -27.766
flat angles C4'-P-C4' energy: -36.684
flat angles P-C4'-P energy: -24.685
tors. eta vs tors. theta energy: -50.382
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -610.647999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.647999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.799914 (E_RNA)
where:
Base-Base interactions energy: -446.335
where: short stacking energy: -169.500
Base-Backbone interact. energy: -0.003
local terms energy: -164.461457
where:
bonds (distance) C4'-P energy: -29.872
bonds (distance) P-C4' energy: -25.405
flat angles C4'-P-C4' energy: -34.191
flat angles P-C4'-P energy: -25.118
tors. eta vs tors. theta energy: -49.876
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -618.724025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.724025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.094627 (E_RNA)
where:
Base-Base interactions energy: -452.559
where: short stacking energy: -175.323
Base-Backbone interact. energy: -0.002
local terms energy: -166.533685
where:
bonds (distance) C4'-P energy: -28.372
bonds (distance) P-C4' energy: -28.961
flat angles C4'-P-C4' energy: -34.226
flat angles P-C4'-P energy: -22.125
tors. eta vs tors. theta energy: -52.850
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -586.918610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.918610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.539413 (E_RNA)
where:
Base-Base interactions energy: -435.164
where: short stacking energy: -168.170
Base-Backbone interact. energy: -2.265
local terms energy: -150.520310
where:
bonds (distance) C4'-P energy: -22.313
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -35.160
flat angles P-C4'-P energy: -23.349
tors. eta vs tors. theta energy: -41.891
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -546.842615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.842615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.946885 (E_RNA)
where:
Base-Base interactions energy: -401.550
where: short stacking energy: -142.696
Base-Backbone interact. energy: -0.368
local terms energy: -148.387851
where:
bonds (distance) C4'-P energy: -23.376
bonds (distance) P-C4' energy: -30.478
flat angles C4'-P-C4' energy: -29.168
flat angles P-C4'-P energy: -23.122
tors. eta vs tors. theta energy: -42.244
Dist. restrs. and SS energy: 3.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -564.101443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.101443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.796004 (E_RNA)
where:
Base-Base interactions energy: -418.307
where: short stacking energy: -151.898
Base-Backbone interact. energy: 0.825
local terms energy: -147.314299
where:
bonds (distance) C4'-P energy: -27.389
bonds (distance) P-C4' energy: -30.526
flat angles C4'-P-C4' energy: -25.613
flat angles P-C4'-P energy: -23.493
tors. eta vs tors. theta energy: -40.293
Dist. restrs. and SS energy: 0.695 (S_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: 486
Temperature: 1.300000
Total energy: -532.814393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.814393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.451125 (E_RNA)
where:
Base-Base interactions energy: -404.181
where: short stacking energy: -151.783
Base-Backbone interact. energy: 2.734
local terms energy: -133.003669
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -25.864
flat angles C4'-P-C4' energy: -26.587
flat angles P-C4'-P energy: -19.836
tors. eta vs tors. theta energy: -36.663
Dist. restrs. and SS energy: 1.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -498.266906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.266906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.953952 (E_RNA)
where:
Base-Base interactions energy: -372.626
where: short stacking energy: -144.490
Base-Backbone interact. energy: -0.011
local terms energy: -128.316542
where:
bonds (distance) C4'-P energy: -20.997
bonds (distance) P-C4' energy: -16.092
flat angles C4'-P-C4' energy: -30.643
flat angles P-C4'-P energy: -21.491
tors. eta vs tors. theta energy: -39.094
Dist. restrs. and SS energy: 2.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -642.794227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.794227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.982910 (E_RNA)
where:
Base-Base interactions energy: -469.489
where: short stacking energy: -180.343
Base-Backbone interact. energy: -0.156
local terms energy: -173.337988
where:
bonds (distance) C4'-P energy: -32.077
bonds (distance) P-C4' energy: -29.159
flat angles C4'-P-C4' energy: -31.076
flat angles P-C4'-P energy: -27.784
tors. eta vs tors. theta energy: -53.242
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -629.633050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.633050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.764505 (E_RNA)
where:
Base-Base interactions energy: -460.921
where: short stacking energy: -175.261
Base-Backbone interact. energy: -0.007
local terms energy: -168.835982
where:
bonds (distance) C4'-P energy: -25.563
bonds (distance) P-C4' energy: -28.392
flat angles C4'-P-C4' energy: -35.222
flat angles P-C4'-P energy: -27.029
tors. eta vs tors. theta energy: -52.630
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -638.941793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.941793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.200691 (E_RNA)
where:
Base-Base interactions energy: -470.393
where: short stacking energy: -183.248
Base-Backbone interact. energy: -0.573
local terms energy: -168.235501
where:
bonds (distance) C4'-P energy: -20.388
bonds (distance) P-C4' energy: -33.217
flat angles C4'-P-C4' energy: -35.367
flat angles P-C4'-P energy: -26.367
tors. eta vs tors. theta energy: -52.897
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -619.249279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.249279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.582247 (E_RNA)
where:
Base-Base interactions energy: -448.832
where: short stacking energy: -171.055
Base-Backbone interact. energy: -0.001
local terms energy: -170.749829
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -29.248
flat angles C4'-P-C4' energy: -34.457
flat angles P-C4'-P energy: -24.991
tors. eta vs tors. theta energy: -55.014
Dist. restrs. and SS energy: 0.333 (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: 4
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -616.443060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.443060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.770845 (E_RNA)
where:
Base-Base interactions energy: -459.479
where: short stacking energy: -176.078
Base-Backbone interact. energy: -0.000
local terms energy: -157.291558
where:
bonds (distance) C4'-P energy: -23.155
bonds (distance) P-C4' energy: -27.783
flat angles C4'-P-C4' energy: -31.932
flat angles P-C4'-P energy: -21.920
tors. eta vs tors. theta energy: -52.501
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -570.565203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.565203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.197911 (E_RNA)
where:
Base-Base interactions energy: -424.727
where: short stacking energy: -158.586
Base-Backbone interact. energy: 5.413
local terms energy: -152.528022
where:
bonds (distance) C4'-P energy: -28.021
bonds (distance) P-C4' energy: -27.296
flat angles C4'-P-C4' energy: -33.618
flat angles P-C4'-P energy: -19.353
tors. eta vs tors. theta energy: -44.240
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -558.007129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.007129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.878245 (E_RNA)
where:
Base-Base interactions energy: -415.690
where: short stacking energy: -151.653
Base-Backbone interact. energy: -0.582
local terms energy: -143.066182
where:
bonds (distance) C4'-P energy: -22.047
bonds (distance) P-C4' energy: -30.743
flat angles C4'-P-C4' energy: -27.339
flat angles P-C4'-P energy: -21.101
tors. eta vs tors. theta energy: -41.837
Dist. restrs. and SS energy: 0.871 (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: 10
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -553.530401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.530401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.975188 (E_RNA)
where:
Base-Base interactions energy: -413.026
where: short stacking energy: -150.745
Base-Backbone interact. energy: 0.084
local terms energy: -142.033103
where:
bonds (distance) C4'-P energy: -25.992
bonds (distance) P-C4' energy: -21.145
flat angles C4'-P-C4' energy: -34.560
flat angles P-C4'-P energy: -17.833
tors. eta vs tors. theta energy: -42.503
Dist. restrs. and SS energy: 1.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -544.007452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.007452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.893047 (E_RNA)
where:
Base-Base interactions energy: -403.985
where: short stacking energy: -155.125
Base-Backbone interact. energy: 1.214
local terms energy: -142.122814
where:
bonds (distance) C4'-P energy: -26.792
bonds (distance) P-C4' energy: -28.937
flat angles C4'-P-C4' energy: -24.209
flat angles P-C4'-P energy: -23.174
tors. eta vs tors. theta energy: -39.011
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -502.439145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.439145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.452233 (E_RNA)
where:
Base-Base interactions energy: -358.447
where: short stacking energy: -134.543
Base-Backbone interact. energy: -0.609
local terms energy: -147.396975
where:
bonds (distance) C4'-P energy: -29.683
bonds (distance) P-C4' energy: -33.794
flat angles C4'-P-C4' energy: -29.572
flat angles P-C4'-P energy: -14.923
tors. eta vs tors. theta energy: -39.425
Dist. restrs. and SS energy: 4.013 (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: 5
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -637.307296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.307296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.492389 (E_RNA)
where:
Base-Base interactions energy: -466.488
where: short stacking energy: -177.899
Base-Backbone interact. energy: -0.001
local terms energy: -171.003630
where:
bonds (distance) C4'-P energy: -30.823
bonds (distance) P-C4' energy: -26.993
flat angles C4'-P-C4' energy: -33.670
flat angles P-C4'-P energy: -26.357
tors. eta vs tors. theta energy: -53.160
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -636.065870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.065870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.086644 (E_RNA)
where:
Base-Base interactions energy: -469.711
where: short stacking energy: -177.746
Base-Backbone interact. energy: -0.127
local terms energy: -166.248321
where:
bonds (distance) C4'-P energy: -27.834
bonds (distance) P-C4' energy: -27.055
flat angles C4'-P-C4' energy: -31.285
flat angles P-C4'-P energy: -26.773
tors. eta vs tors. theta energy: -53.302
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -624.311110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.311110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.423604 (E_RNA)
where:
Base-Base interactions energy: -470.682
where: short stacking energy: -178.568
Base-Backbone interact. energy: -0.001
local terms energy: -153.740967
where:
bonds (distance) C4'-P energy: -27.573
bonds (distance) P-C4' energy: -19.451
flat angles C4'-P-C4' energy: -28.478
flat angles P-C4'-P energy: -26.875
tors. eta vs tors. theta energy: -51.364
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -616.438577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.438577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.637532 (E_RNA)
where:
Base-Base interactions energy: -464.275
where: short stacking energy: -172.612
Base-Backbone interact. energy: -0.006
local terms energy: -152.356139
where:
bonds (distance) C4'-P energy: -28.823
bonds (distance) P-C4' energy: -23.888
flat angles C4'-P-C4' energy: -28.438
flat angles P-C4'-P energy: -21.285
tors. eta vs tors. theta energy: -49.922
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -584.252387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.252387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.663752 (E_RNA)
where:
Base-Base interactions energy: -431.757
where: short stacking energy: -158.032
Base-Backbone interact. energy: 0.007
local terms energy: -152.913697
where:
bonds (distance) C4'-P energy: -26.574
bonds (distance) P-C4' energy: -30.481
flat angles C4'-P-C4' energy: -31.551
flat angles P-C4'-P energy: -22.163
tors. eta vs tors. theta energy: -42.145
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -606.569576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.569576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.375625 (E_RNA)
where:
Base-Base interactions energy: -449.259
where: short stacking energy: -169.200
Base-Backbone interact. energy: -0.002
local terms energy: -158.113913
where:
bonds (distance) C4'-P energy: -23.598
bonds (distance) P-C4' energy: -29.710
flat angles C4'-P-C4' energy: -31.590
flat angles P-C4'-P energy: -19.600
tors. eta vs tors. theta energy: -53.615
Dist. restrs. and SS energy: 0.806 (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: 488
Temperature: 1.200000
Total energy: -567.310303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.310303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.800807 (E_RNA)
where:
Base-Base interactions energy: -409.246
where: short stacking energy: -157.617
Base-Backbone interact. energy: -1.050
local terms energy: -158.504530
where:
bonds (distance) C4'-P energy: -27.702
bonds (distance) P-C4' energy: -27.545
flat angles C4'-P-C4' energy: -33.241
flat angles P-C4'-P energy: -26.462
tors. eta vs tors. theta energy: -43.554
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -551.802705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.802705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.700471 (E_RNA)
where:
Base-Base interactions energy: -416.340
where: short stacking energy: -152.902
Base-Backbone interact. energy: -0.435
local terms energy: -137.305405
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -17.719
flat angles C4'-P-C4' energy: -30.986
flat angles P-C4'-P energy: -19.551
tors. eta vs tors. theta energy: -43.155
Dist. restrs. and SS energy: 1.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -531.939343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.939343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.788102 (E_RNA)
where:
Base-Base interactions energy: -393.566
where: short stacking energy: -140.788
Base-Backbone interact. energy: 2.006
local terms energy: -141.227418
where:
bonds (distance) C4'-P energy: -24.728
bonds (distance) P-C4' energy: -28.437
flat angles C4'-P-C4' energy: -29.545
flat angles P-C4'-P energy: -18.733
tors. eta vs tors. theta energy: -39.784
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -507.229096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.229096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.360911 (E_RNA)
where:
Base-Base interactions energy: -381.734
where: short stacking energy: -134.952
Base-Backbone interact. energy: -0.062
local terms energy: -128.564374
where:
bonds (distance) C4'-P energy: -22.365
bonds (distance) P-C4' energy: -22.801
flat angles C4'-P-C4' energy: -29.008
flat angles P-C4'-P energy: -16.004
tors. eta vs tors. theta energy: -38.387
Dist. restrs. and SS energy: 3.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -633.237819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.237819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.957942 (E_RNA)
where:
Base-Base interactions energy: -459.891
where: short stacking energy: -175.653
Base-Backbone interact. energy: -0.239
local terms energy: -174.475852
where:
bonds (distance) C4'-P energy: -28.101
bonds (distance) P-C4' energy: -33.391
flat angles C4'-P-C4' energy: -35.625
flat angles P-C4'-P energy: -24.695
tors. eta vs tors. theta energy: -52.664
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -632.384883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.384883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.588353 (E_RNA)
where:
Base-Base interactions energy: -464.484
where: short stacking energy: -178.448
Base-Backbone interact. energy: -0.005
local terms energy: -168.099459
where:
bonds (distance) C4'-P energy: -23.847
bonds (distance) P-C4' energy: -35.177
flat angles C4'-P-C4' energy: -31.863
flat angles P-C4'-P energy: -24.133
tors. eta vs tors. theta energy: -53.079
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -632.113241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.113241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.240422 (E_RNA)
where:
Base-Base interactions energy: -461.358
where: short stacking energy: -173.739
Base-Backbone interact. energy: -0.001
local terms energy: -170.881410
where:
bonds (distance) C4'-P energy: -31.089
bonds (distance) P-C4' energy: -29.050
flat angles C4'-P-C4' energy: -34.687
flat angles P-C4'-P energy: -25.226
tors. eta vs tors. theta energy: -50.829
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -617.944506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.944506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.249387 (E_RNA)
where:
Base-Base interactions energy: -451.365
where: short stacking energy: -171.707
Base-Backbone interact. energy: -0.002
local terms energy: -167.188980
where:
bonds (distance) C4'-P energy: -23.741
bonds (distance) P-C4' energy: -33.687
flat angles C4'-P-C4' energy: -33.185
flat angles P-C4'-P energy: -26.216
tors. eta vs tors. theta energy: -50.360
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -578.092862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.092862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.220543 (E_RNA)
where:
Base-Base interactions energy: -435.431
where: short stacking energy: -162.246
Base-Backbone interact. energy: 0.475
local terms energy: -144.264544
where:
bonds (distance) C4'-P energy: -24.460
bonds (distance) P-C4' energy: -26.940
flat angles C4'-P-C4' energy: -28.815
flat angles P-C4'-P energy: -21.323
tors. eta vs tors. theta energy: -42.726
Dist. restrs. and SS energy: 1.128 (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: 4
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -597.762907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.762907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.040045 (E_RNA)
where:
Base-Base interactions energy: -447.999
where: short stacking energy: -170.864
Base-Backbone interact. energy: -0.007
local terms energy: -150.033743
where:
bonds (distance) C4'-P energy: -24.559
bonds (distance) P-C4' energy: -25.071
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -20.110
tors. eta vs tors. theta energy: -50.645
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -542.195404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.195404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.431145 (E_RNA)
where:
Base-Base interactions energy: -401.893
where: short stacking energy: -145.667
Base-Backbone interact. energy: 3.982
local terms energy: -146.519540
where:
bonds (distance) C4'-P energy: -26.054
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -31.545
flat angles P-C4'-P energy: -22.710
tors. eta vs tors. theta energy: -39.880
Dist. restrs. and SS energy: 2.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -549.696345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.696345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.675940 (E_RNA)
where:
Base-Base interactions energy: -415.134
where: short stacking energy: -159.102
Base-Backbone interact. energy: 1.046
local terms energy: -136.588277
where:
bonds (distance) C4'-P energy: -20.881
bonds (distance) P-C4' energy: -22.280
flat angles C4'-P-C4' energy: -31.668
flat angles P-C4'-P energy: -19.050
tors. eta vs tors. theta energy: -42.709
Dist. restrs. and SS energy: 0.980 (S_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: 489
Temperature: 1.300000
Total energy: -533.948900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.948900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.632878 (E_RNA)
where:
Base-Base interactions energy: -397.770
where: short stacking energy: -141.423
Base-Backbone interact. energy: 0.306
local terms energy: -138.169017
where:
bonds (distance) C4'-P energy: -31.390
bonds (distance) P-C4' energy: -18.379
flat angles C4'-P-C4' energy: -30.235
flat angles P-C4'-P energy: -19.311
tors. eta vs tors. theta energy: -38.853
Dist. restrs. and SS energy: 1.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -509.916776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.916776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.552689 (E_RNA)
where:
Base-Base interactions energy: -383.847
where: short stacking energy: -139.917
Base-Backbone interact. energy: 2.634
local terms energy: -132.339959
where:
bonds (distance) C4'-P energy: -21.006
bonds (distance) P-C4' energy: -27.333
flat angles C4'-P-C4' energy: -28.881
flat angles P-C4'-P energy: -17.135
tors. eta vs tors. theta energy: -37.985
Dist. restrs. and SS energy: 3.636 (S_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: 490
Temperature: 0.900000
Total energy: -633.845692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.845692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.049082 (E_RNA)
where:
Base-Base interactions energy: -464.007
where: short stacking energy: -181.448
Base-Backbone interact. energy: -0.042
local terms energy: -170.000068
where:
bonds (distance) C4'-P energy: -26.576
bonds (distance) P-C4' energy: -30.034
flat angles C4'-P-C4' energy: -35.732
flat angles P-C4'-P energy: -24.868
tors. eta vs tors. theta energy: -52.790
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -630.190327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.190327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.441777 (E_RNA)
where:
Base-Base interactions energy: -465.299
where: short stacking energy: -177.885
Base-Backbone interact. energy: -0.009
local terms energy: -165.134055
where:
bonds (distance) C4'-P energy: -29.058
bonds (distance) P-C4' energy: -27.684
flat angles C4'-P-C4' energy: -27.037
flat angles P-C4'-P energy: -27.147
tors. eta vs tors. theta energy: -54.208
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -627.153318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.153318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.466308 (E_RNA)
where:
Base-Base interactions energy: -458.503
where: short stacking energy: -174.044
Base-Backbone interact. energy: -0.002
local terms energy: -168.961708
where:
bonds (distance) C4'-P energy: -28.269
bonds (distance) P-C4' energy: -29.963
flat angles C4'-P-C4' energy: -32.068
flat angles P-C4'-P energy: -23.535
tors. eta vs tors. theta energy: -55.127
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -609.565684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.565684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.151465 (E_RNA)
where:
Base-Base interactions energy: -444.452
where: short stacking energy: -170.217
Base-Backbone interact. energy: -0.002
local terms energy: -167.895809
where:
bonds (distance) C4'-P energy: -28.372
bonds (distance) P-C4' energy: -27.254
flat angles C4'-P-C4' energy: -33.891
flat angles P-C4'-P energy: -25.256
tors. eta vs tors. theta energy: -53.124
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -609.545787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.545787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.094777 (E_RNA)
where:
Base-Base interactions energy: -438.437
where: short stacking energy: -170.696
Base-Backbone interact. energy: -0.051
local terms energy: -171.606748
where:
bonds (distance) C4'-P energy: -32.615
bonds (distance) P-C4' energy: -32.177
flat angles C4'-P-C4' energy: -32.952
flat angles P-C4'-P energy: -20.063
tors. eta vs tors. theta energy: -53.799
Dist. restrs. and SS energy: 0.549 (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: 7
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -577.067717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.067717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.387406 (E_RNA)
where:
Base-Base interactions energy: -435.278
where: short stacking energy: -162.104
Base-Backbone interact. energy: 0.630
local terms energy: -142.793337
where:
bonds (distance) C4'-P energy: -17.182
bonds (distance) P-C4' energy: -23.953
flat angles C4'-P-C4' energy: -33.593
flat angles P-C4'-P energy: -24.611
tors. eta vs tors. theta energy: -43.454
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -558.698012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.698012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.372595 (E_RNA)
where:
Base-Base interactions energy: -420.657
where: short stacking energy: -161.497
Base-Backbone interact. energy: 1.321
local terms energy: -140.036391
where:
bonds (distance) C4'-P energy: -23.232
bonds (distance) P-C4' energy: -25.129
flat angles C4'-P-C4' energy: -28.111
flat angles P-C4'-P energy: -21.675
tors. eta vs tors. theta energy: -41.890
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -545.455413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.455413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.943276 (E_RNA)
where:
Base-Base interactions energy: -401.428
where: short stacking energy: -146.449
Base-Backbone interact. energy: 0.728
local terms energy: -148.466590
where:
bonds (distance) C4'-P energy: -30.426
bonds (distance) P-C4' energy: -24.615
flat angles C4'-P-C4' energy: -33.778
flat angles P-C4'-P energy: -19.256
tors. eta vs tors. theta energy: -40.391
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.224 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -533.497133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.497133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.122753 (E_RNA)
where:
Base-Base interactions energy: -385.878
where: short stacking energy: -141.013
Base-Backbone interact. energy: -0.701
local terms energy: -148.543650
where:
bonds (distance) C4'-P energy: -29.424
bonds (distance) P-C4' energy: -22.681
flat angles C4'-P-C4' energy: -31.320
flat angles P-C4'-P energy: -19.811
tors. eta vs tors. theta energy: -45.308
Dist. restrs. and SS energy: 1.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -510.563603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.563603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.066083 (E_RNA)
where:
Base-Base interactions energy: -391.995
where: short stacking energy: -141.575
Base-Backbone interact. energy: 2.607
local terms energy: -124.678136
where:
bonds (distance) C4'-P energy: -10.700
bonds (distance) P-C4' energy: -28.429
flat angles C4'-P-C4' energy: -27.045
flat angles P-C4'-P energy: -20.158
tors. eta vs tors. theta energy: -38.347
Dist. restrs. and SS energy: 3.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -641.019098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.019098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.415344 (E_RNA)
where:
Base-Base interactions energy: -468.777
where: short stacking energy: -178.906
Base-Backbone interact. energy: -0.002
local terms energy: -173.665695
where:
bonds (distance) C4'-P energy: -30.052
bonds (distance) P-C4' energy: -24.811
flat angles C4'-P-C4' energy: -35.147
flat angles P-C4'-P energy: -29.690
tors. eta vs tors. theta energy: -53.966
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -633.405190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.405190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.758461 (E_RNA)
where:
Base-Base interactions energy: -464.124
where: short stacking energy: -174.410
Base-Backbone interact. energy: -0.001
local terms energy: -169.633807
where:
bonds (distance) C4'-P energy: -27.383
bonds (distance) P-C4' energy: -33.353
flat angles C4'-P-C4' energy: -32.173
flat angles P-C4'-P energy: -24.049
tors. eta vs tors. theta energy: -52.676
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -618.056539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.056539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.375939 (E_RNA)
where:
Base-Base interactions energy: -452.521
where: short stacking energy: -169.974
Base-Backbone interact. energy: 0.414
local terms energy: -166.269163
where:
bonds (distance) C4'-P energy: -31.639
bonds (distance) P-C4' energy: -32.064
flat angles C4'-P-C4' energy: -34.242
flat angles P-C4'-P energy: -17.428
tors. eta vs tors. theta energy: -50.897
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -613.697003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.697003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.018280 (E_RNA)
where:
Base-Base interactions energy: -456.127
where: short stacking energy: -176.215
Base-Backbone interact. energy: -0.002
local terms energy: -157.889301
where:
bonds (distance) C4'-P energy: -27.448
bonds (distance) P-C4' energy: -21.906
flat angles C4'-P-C4' energy: -29.934
flat angles P-C4'-P energy: -25.754
tors. eta vs tors. theta energy: -52.847
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -607.411085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.411085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.791679 (E_RNA)
where:
Base-Base interactions energy: -453.031
where: short stacking energy: -170.311
Base-Backbone interact. energy: -0.123
local terms energy: -154.637191
where:
bonds (distance) C4'-P energy: -15.143
bonds (distance) P-C4' energy: -28.973
flat angles C4'-P-C4' energy: -31.287
flat angles P-C4'-P energy: -27.320
tors. eta vs tors. theta energy: -51.914
Dist. restrs. and SS energy: 0.381 (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: 491
Temperature: 1.150000
Total energy: -567.311155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.311155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.978045 (E_RNA)
where:
Base-Base interactions energy: -421.242
where: short stacking energy: -152.408
Base-Backbone interact. energy: -0.441
local terms energy: -146.295144
where:
bonds (distance) C4'-P energy: -19.076
bonds (distance) P-C4' energy: -24.136
flat angles C4'-P-C4' energy: -33.900
flat angles P-C4'-P energy: -26.067
tors. eta vs tors. theta energy: -43.115
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -558.117305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.117305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.724781 (E_RNA)
where:
Base-Base interactions energy: -411.127
where: short stacking energy: -154.953
Base-Backbone interact. energy: 1.467
local terms energy: -149.064993
where:
bonds (distance) C4'-P energy: -27.427
bonds (distance) P-C4' energy: -25.562
flat angles C4'-P-C4' energy: -34.554
flat angles P-C4'-P energy: -22.664
tors. eta vs tors. theta energy: -38.857
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -551.256959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.256959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.799477 (E_RNA)
where:
Base-Base interactions energy: -415.413
where: short stacking energy: -155.363
Base-Backbone interact. energy: -0.428
local terms energy: -137.812748
where:
bonds (distance) C4'-P energy: -27.668
bonds (distance) P-C4' energy: -19.093
flat angles C4'-P-C4' energy: -32.053
flat angles P-C4'-P energy: -17.350
tors. eta vs tors. theta energy: -41.649
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -530.947241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.947241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.566131 (E_RNA)
where:
Base-Base interactions energy: -398.508
where: short stacking energy: -149.619
Base-Backbone interact. energy: -0.351
local terms energy: -133.706789
where:
bonds (distance) C4'-P energy: -19.489
bonds (distance) P-C4' energy: -22.390
flat angles C4'-P-C4' energy: -30.096
flat angles P-C4'-P energy: -17.487
tors. eta vs tors. theta energy: -44.245
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -511.526937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.526937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.496066 (E_RNA)
where:
Base-Base interactions energy: -378.865
where: short stacking energy: -139.579
Base-Backbone interact. energy: 3.329
local terms energy: -137.960522
where:
bonds (distance) C4'-P energy: -24.991
bonds (distance) P-C4' energy: -25.751
flat angles C4'-P-C4' energy: -26.337
flat angles P-C4'-P energy: -24.142
tors. eta vs tors. theta energy: -36.740
Dist. restrs. and SS energy: 1.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -644.663309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.663309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.748086 (E_RNA)
where:
Base-Base interactions energy: -467.176
where: short stacking energy: -182.694
Base-Backbone interact. energy: -0.004
local terms energy: -177.567866
where:
bonds (distance) C4'-P energy: -30.512
bonds (distance) P-C4' energy: -32.899
flat angles C4'-P-C4' energy: -34.015
flat angles P-C4'-P energy: -25.633
tors. eta vs tors. theta energy: -54.509
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -630.341198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.341198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.611500 (E_RNA)
where:
Base-Base interactions energy: -459.436
where: short stacking energy: -180.006
Base-Backbone interact. energy: -0.001
local terms energy: -171.175185
where:
bonds (distance) C4'-P energy: -31.399
bonds (distance) P-C4' energy: -30.078
flat angles C4'-P-C4' energy: -31.544
flat angles P-C4'-P energy: -26.546
tors. eta vs tors. theta energy: -51.609
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -623.633127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.633127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.972925 (E_RNA)
where:
Base-Base interactions energy: -454.731
where: short stacking energy: -171.054
Base-Backbone interact. energy: -0.217
local terms energy: -169.111011
where:
bonds (distance) C4'-P energy: -29.701
bonds (distance) P-C4' energy: -29.584
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -25.345
tors. eta vs tors. theta energy: -52.056
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -607.275275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.275275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.516845 (E_RNA)
where:
Base-Base interactions energy: -440.699
where: short stacking energy: -169.049
Base-Backbone interact. energy: -0.001
local terms energy: -166.816646
where:
bonds (distance) C4'-P energy: -32.625
bonds (distance) P-C4' energy: -25.278
flat angles C4'-P-C4' energy: -31.265
flat angles P-C4'-P energy: -25.055
tors. eta vs tors. theta energy: -52.594
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -613.984512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.984512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.427398 (E_RNA)
where:
Base-Base interactions energy: -457.835
where: short stacking energy: -171.933
Base-Backbone interact. energy: -0.123
local terms energy: -157.206782
where:
bonds (distance) C4'-P energy: -21.234
bonds (distance) P-C4' energy: -25.155
flat angles C4'-P-C4' energy: -32.321
flat angles P-C4'-P energy: -27.103
tors. eta vs tors. theta energy: -51.393
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -575.964741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.964741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.449329 (E_RNA)
where:
Base-Base interactions energy: -428.168
where: short stacking energy: -154.643
Base-Backbone interact. energy: 5.829
local terms energy: -156.191338
where:
bonds (distance) C4'-P energy: -30.504
bonds (distance) P-C4' energy: -28.358
flat angles C4'-P-C4' energy: -32.926
flat angles P-C4'-P energy: -22.006
tors. eta vs tors. theta energy: -42.397
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -567.127764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.127764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.735612 (E_RNA)
where:
Base-Base interactions energy: -428.896
where: short stacking energy: -161.453
Base-Backbone interact. energy: 4.578
local terms energy: -143.417772
where:
bonds (distance) C4'-P energy: -24.656
bonds (distance) P-C4' energy: -25.605
flat angles C4'-P-C4' energy: -31.817
flat angles P-C4'-P energy: -19.769
tors. eta vs tors. theta energy: -41.571
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -543.347585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.347585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.624148 (E_RNA)
where:
Base-Base interactions energy: -402.593
where: short stacking energy: -147.780
Base-Backbone interact. energy: -0.185
local terms energy: -142.424666
where:
bonds (distance) C4'-P energy: -27.614
bonds (distance) P-C4' energy: -15.882
flat angles C4'-P-C4' energy: -35.435
flat angles P-C4'-P energy: -24.635
tors. eta vs tors. theta energy: -38.859
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -502.929658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.929658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.552759 (E_RNA)
where:
Base-Base interactions energy: -377.371
where: short stacking energy: -136.940
Base-Backbone interact. energy: -0.148
local terms energy: -128.033653
where:
bonds (distance) C4'-P energy: -22.785
bonds (distance) P-C4' energy: -17.116
flat angles C4'-P-C4' energy: -29.239
flat angles P-C4'-P energy: -22.410
tors. eta vs tors. theta energy: -36.484
Dist. restrs. and SS energy: 2.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -531.092555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.092555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.367458 (E_RNA)
where:
Base-Base interactions energy: -401.414
where: short stacking energy: -148.212
Base-Backbone interact. energy: 1.082
local terms energy: -131.035380
where:
bonds (distance) C4'-P energy: -23.060
bonds (distance) P-C4' energy: -24.299
flat angles C4'-P-C4' energy: -25.965
flat angles P-C4'-P energy: -18.190
tors. eta vs tors. theta energy: -39.522
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -643.545938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.545938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.578125 (E_RNA)
where:
Base-Base interactions energy: -463.926
where: short stacking energy: -181.137
Base-Backbone interact. energy: -0.125
local terms energy: -179.527103
where:
bonds (distance) C4'-P energy: -33.042
bonds (distance) P-C4' energy: -31.165
flat angles C4'-P-C4' energy: -33.226
flat angles P-C4'-P energy: -27.373
tors. eta vs tors. theta energy: -54.721
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -640.393281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.393281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.562586 (E_RNA)
where:
Base-Base interactions energy: -464.713
where: short stacking energy: -178.241
Base-Backbone interact. energy: -0.574
local terms energy: -175.275008
where:
bonds (distance) C4'-P energy: -31.808
bonds (distance) P-C4' energy: -32.222
flat angles C4'-P-C4' energy: -31.350
flat angles P-C4'-P energy: -24.855
tors. eta vs tors. theta energy: -55.040
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -616.915450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.915450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.426859 (E_RNA)
where:
Base-Base interactions energy: -450.653
where: short stacking energy: -173.846
Base-Backbone interact. energy: -0.005
local terms energy: -167.003985
where:
bonds (distance) C4'-P energy: -27.198
bonds (distance) P-C4' energy: -31.794
flat angles C4'-P-C4' energy: -34.572
flat angles P-C4'-P energy: -18.508
tors. eta vs tors. theta energy: -54.932
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -615.545448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.545448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.194474 (E_RNA)
where:
Base-Base interactions energy: -457.129
where: short stacking energy: -171.584
Base-Backbone interact. energy: -0.416
local terms energy: -158.650257
where:
bonds (distance) C4'-P energy: -23.707
bonds (distance) P-C4' energy: -25.988
flat angles C4'-P-C4' energy: -34.972
flat angles P-C4'-P energy: -23.715
tors. eta vs tors. theta energy: -50.268
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -612.709935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.709935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.855090 (E_RNA)
where:
Base-Base interactions energy: -449.249
where: short stacking energy: -174.225
Base-Backbone interact. energy: -0.007
local terms energy: -164.654789
where:
bonds (distance) C4'-P energy: -19.969
bonds (distance) P-C4' energy: -31.274
flat angles C4'-P-C4' energy: -35.410
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -54.007
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -558.780929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.780929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.611524 (E_RNA)
where:
Base-Base interactions energy: -418.616
where: short stacking energy: -151.082
Base-Backbone interact. energy: 5.001
local terms energy: -145.996142
where:
bonds (distance) C4'-P energy: -21.160
bonds (distance) P-C4' energy: -23.097
flat angles C4'-P-C4' energy: -34.161
flat angles P-C4'-P energy: -28.081
tors. eta vs tors. theta energy: -39.497
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -557.014927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.014927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.828352 (E_RNA)
where:
Base-Base interactions energy: -417.949
where: short stacking energy: -147.664
Base-Backbone interact. energy: -1.748
local terms energy: -138.131378
where:
bonds (distance) C4'-P energy: -17.028
bonds (distance) P-C4' energy: -26.826
flat angles C4'-P-C4' energy: -29.854
flat angles P-C4'-P energy: -19.562
tors. eta vs tors. theta energy: -44.861
Dist. restrs. and SS energy: 0.813 (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: 6
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -545.826549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.826549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.338177 (E_RNA)
where:
Base-Base interactions energy: -415.270
where: short stacking energy: -147.916
Base-Backbone interact. energy: 3.353
local terms energy: -134.581026
where:
bonds (distance) C4'-P energy: -23.843
bonds (distance) P-C4' energy: -16.785
flat angles C4'-P-C4' energy: -35.463
flat angles P-C4'-P energy: -18.620
tors. eta vs tors. theta energy: -39.870
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -506.454029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.454029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.523067 (E_RNA)
where:
Base-Base interactions energy: -373.106
where: short stacking energy: -132.636
Base-Backbone interact. energy: 1.367
local terms energy: -136.784377
where:
bonds (distance) C4'-P energy: -27.402
bonds (distance) P-C4' energy: -24.300
flat angles C4'-P-C4' energy: -23.733
flat angles P-C4'-P energy: -24.444
tors. eta vs tors. theta energy: -36.906
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -549.713123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.713123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.825904 (E_RNA)
where:
Base-Base interactions energy: -417.320
where: short stacking energy: -158.465
Base-Backbone interact. energy: -0.035
local terms energy: -133.469983
where:
bonds (distance) C4'-P energy: -20.498
bonds (distance) P-C4' energy: -20.754
flat angles C4'-P-C4' energy: -23.808
flat angles P-C4'-P energy: -22.375
tors. eta vs tors. theta energy: -46.036
Dist. restrs. and SS energy: 1.113 (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: 2
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -645.053824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.053824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.190242 (E_RNA)
where:
Base-Base interactions energy: -471.669
where: short stacking energy: -182.605
Base-Backbone interact. energy: -0.157
local terms energy: -173.364213
where:
bonds (distance) C4'-P energy: -29.535
bonds (distance) P-C4' energy: -30.345
flat angles C4'-P-C4' energy: -30.113
flat angles P-C4'-P energy: -30.455
tors. eta vs tors. theta energy: -52.915
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -636.499071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.499071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.594406 (E_RNA)
where:
Base-Base interactions energy: -469.738
where: short stacking energy: -185.192
Base-Backbone interact. energy: -0.001
local terms energy: -166.884843
where:
bonds (distance) C4'-P energy: -26.662
bonds (distance) P-C4' energy: -27.053
flat angles C4'-P-C4' energy: -34.226
flat angles P-C4'-P energy: -24.606
tors. eta vs tors. theta energy: -54.336
Dist. restrs. and SS energy: 0.095 (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: 3
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -618.095071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.095071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.470001 (E_RNA)
where:
Base-Base interactions energy: -450.560
where: short stacking energy: -171.858
Base-Backbone interact. energy: -0.002
local terms energy: -168.561379
where:
bonds (distance) C4'-P energy: -25.049
bonds (distance) P-C4' energy: -33.031
flat angles C4'-P-C4' energy: -33.871
flat angles P-C4'-P energy: -23.035
tors. eta vs tors. theta energy: -53.575
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -615.973593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.973593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.321313 (E_RNA)
where:
Base-Base interactions energy: -453.135
where: short stacking energy: -171.158
Base-Backbone interact. energy: -0.001
local terms energy: -163.185308
where:
bonds (distance) C4'-P energy: -29.875
bonds (distance) P-C4' energy: -28.718
flat angles C4'-P-C4' energy: -31.647
flat angles P-C4'-P energy: -24.593
tors. eta vs tors. theta energy: -48.352
Dist. restrs. and SS energy: 0.348 (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: 8
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -607.385262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.385262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.594019 (E_RNA)
where:
Base-Base interactions energy: -447.684
where: short stacking energy: -169.806
Base-Backbone interact. energy: -0.001
local terms energy: -160.693335
where:
bonds (distance) C4'-P energy: -26.964
bonds (distance) P-C4' energy: -26.173
flat angles C4'-P-C4' energy: -34.198
flat angles P-C4'-P energy: -21.431
tors. eta vs tors. theta energy: -51.927
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -563.209822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.209822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.747041 (E_RNA)
where:
Base-Base interactions energy: -422.491
where: short stacking energy: -157.647
Base-Backbone interact. energy: -0.691
local terms energy: -141.240066
where:
bonds (distance) C4'-P energy: -22.315
bonds (distance) P-C4' energy: -28.952
flat angles C4'-P-C4' energy: -32.620
flat angles P-C4'-P energy: -19.548
tors. eta vs tors. theta energy: -37.804
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -541.141224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.141224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.290660 (E_RNA)
where:
Base-Base interactions energy: -400.900
where: short stacking energy: -152.527
Base-Backbone interact. energy: -0.083
local terms energy: -141.307567
where:
bonds (distance) C4'-P energy: -20.736
bonds (distance) P-C4' energy: -25.114
flat angles C4'-P-C4' energy: -35.353
flat angles P-C4'-P energy: -20.646
tors. eta vs tors. theta energy: -39.457
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -546.598429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.598429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.097579 (E_RNA)
where:
Base-Base interactions energy: -414.945
where: short stacking energy: -153.290
Base-Backbone interact. energy: -2.001
local terms energy: -130.151863
where:
bonds (distance) C4'-P energy: -20.000
bonds (distance) P-C4' energy: -25.821
flat angles C4'-P-C4' energy: -30.651
flat angles P-C4'-P energy: -15.472
tors. eta vs tors. theta energy: -38.209
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -554.874676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.874676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.533432 (E_RNA)
where:
Base-Base interactions energy: -416.824
where: short stacking energy: -165.194
Base-Backbone interact. energy: -0.101
local terms energy: -138.608375
where:
bonds (distance) C4'-P energy: -19.620
bonds (distance) P-C4' energy: -25.284
flat angles C4'-P-C4' energy: -28.645
flat angles P-C4'-P energy: -19.260
tors. eta vs tors. theta energy: -45.800
Dist. restrs. and SS energy: 0.659 (S_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: 494
Temperature: 1.350000
Total energy: -520.735176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.735176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.301395 (E_RNA)
where:
Base-Base interactions energy: -401.288
where: short stacking energy: -152.988
Base-Backbone interact. energy: 0.725
local terms energy: -121.738175
where:
bonds (distance) C4'-P energy: -18.625
bonds (distance) P-C4' energy: -19.036
flat angles C4'-P-C4' energy: -30.894
flat angles P-C4'-P energy: -14.065
tors. eta vs tors. theta energy: -39.118
Dist. restrs. and SS energy: 1.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -641.178488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.178488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.769672 (E_RNA)
where:
Base-Base interactions energy: -468.148
where: short stacking energy: -183.900
Base-Backbone interact. energy: -0.156
local terms energy: -173.465845
where:
bonds (distance) C4'-P energy: -26.890
bonds (distance) P-C4' energy: -31.578
flat angles C4'-P-C4' energy: -35.691
flat angles P-C4'-P energy: -25.964
tors. eta vs tors. theta energy: -53.343
Dist. restrs. and SS energy: 0.591 (S_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: 495
Temperature: 0.950000
Total energy: -645.524344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.524344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.680806 (E_RNA)
where:
Base-Base interactions energy: -467.468
where: short stacking energy: -178.148
Base-Backbone interact. energy: -0.041
local terms energy: -178.171446
where:
bonds (distance) C4'-P energy: -26.906
bonds (distance) P-C4' energy: -32.153
flat angles C4'-P-C4' energy: -35.325
flat angles P-C4'-P energy: -30.475
tors. eta vs tors. theta energy: -53.313
Dist. restrs. and SS energy: 0.156 (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: 3
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -629.895310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.895310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.959961 (E_RNA)
where:
Base-Base interactions energy: -460.131
where: short stacking energy: -173.118
Base-Backbone interact. energy: -0.158
local terms energy: -169.670867
where:
bonds (distance) C4'-P energy: -26.227
bonds (distance) P-C4' energy: -29.432
flat angles C4'-P-C4' energy: -34.856
flat angles P-C4'-P energy: -27.870
tors. eta vs tors. theta energy: -51.286
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -606.794995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.794995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.165683 (E_RNA)
where:
Base-Base interactions energy: -444.620
where: short stacking energy: -173.682
Base-Backbone interact. energy: -0.003
local terms energy: -162.750827
where:
bonds (distance) C4'-P energy: -25.384
bonds (distance) P-C4' energy: -31.547
flat angles C4'-P-C4' energy: -31.569
flat angles P-C4'-P energy: -24.153
tors. eta vs tors. theta energy: -50.098
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -600.574304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.574304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.189724 (E_RNA)
where:
Base-Base interactions energy: -439.998
where: short stacking energy: -168.251
Base-Backbone interact. energy: -0.001
local terms energy: -161.190681
where:
bonds (distance) C4'-P energy: -28.137
bonds (distance) P-C4' energy: -24.035
flat angles C4'-P-C4' energy: -28.476
flat angles P-C4'-P energy: -27.294
tors. eta vs tors. theta energy: -53.248
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -541.339645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.339645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.753163 (E_RNA)
where:
Base-Base interactions energy: -407.916
where: short stacking energy: -156.265
Base-Backbone interact. energy: 3.966
local terms energy: -141.383295
where:
bonds (distance) C4'-P energy: -27.472
bonds (distance) P-C4' energy: -23.147
flat angles C4'-P-C4' energy: -33.998
flat angles P-C4'-P energy: -19.391
tors. eta vs tors. theta energy: -37.375
Dist. restrs. and SS energy: 3.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -544.396253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.396253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.933584 (E_RNA)
where:
Base-Base interactions energy: -416.569
where: short stacking energy: -154.826
Base-Backbone interact. energy: 2.469
local terms energy: -132.189990
where:
bonds (distance) C4'-P energy: -23.854
bonds (distance) P-C4' energy: -25.394
flat angles C4'-P-C4' energy: -23.083
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -36.757
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -563.669124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.669124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.201973 (E_RNA)
where:
Base-Base interactions energy: -410.050
where: short stacking energy: -152.616
Base-Backbone interact. energy: 0.327
local terms energy: -154.478738
where:
bonds (distance) C4'-P energy: -28.339
bonds (distance) P-C4' energy: -27.829
flat angles C4'-P-C4' energy: -31.160
flat angles P-C4'-P energy: -23.846
tors. eta vs tors. theta energy: -43.304
Dist. restrs. and SS energy: 0.533 (S_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: 495
Temperature: 1.300000
Total energy: -547.039983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.039983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.459575 (E_RNA)
where:
Base-Base interactions energy: -404.492
where: short stacking energy: -149.390
Base-Backbone interact. energy: 2.040
local terms energy: -145.007255
where:
bonds (distance) C4'-P energy: -24.021
bonds (distance) P-C4' energy: -28.690
flat angles C4'-P-C4' energy: -28.746
flat angles P-C4'-P energy: -21.682
tors. eta vs tors. theta energy: -41.867
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -506.813702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.813702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.131202 (E_RNA)
where:
Base-Base interactions energy: -371.590
where: short stacking energy: -139.379
Base-Backbone interact. energy: 0.747
local terms energy: -139.288249
where:
bonds (distance) C4'-P energy: -22.013
bonds (distance) P-C4' energy: -33.543
flat angles C4'-P-C4' energy: -24.129
flat angles P-C4'-P energy: -22.673
tors. eta vs tors. theta energy: -36.930
Dist. restrs. and SS energy: 3.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -639.922748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.922748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.090980 (E_RNA)
where:
Base-Base interactions energy: -463.735
where: short stacking energy: -180.834
Base-Backbone interact. energy: -0.000
local terms energy: -176.783839
where:
bonds (distance) C4'-P energy: -32.779
bonds (distance) P-C4' energy: -25.417
flat angles C4'-P-C4' energy: -37.864
flat angles P-C4'-P energy: -26.395
tors. eta vs tors. theta energy: -54.328
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -640.459976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.459976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.541454 (E_RNA)
where:
Base-Base interactions energy: -464.261
where: short stacking energy: -173.807
Base-Backbone interact. energy: -0.123
local terms energy: -176.157107
where:
bonds (distance) C4'-P energy: -31.737
bonds (distance) P-C4' energy: -29.387
flat angles C4'-P-C4' energy: -34.605
flat angles P-C4'-P energy: -27.326
tors. eta vs tors. theta energy: -53.103
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -625.078431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.078431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.275197 (E_RNA)
where:
Base-Base interactions energy: -450.771
where: short stacking energy: -173.107
Base-Backbone interact. energy: -0.017
local terms energy: -174.486584
where:
bonds (distance) C4'-P energy: -30.360
bonds (distance) P-C4' energy: -30.079
flat angles C4'-P-C4' energy: -35.348
flat angles P-C4'-P energy: -25.042
tors. eta vs tors. theta energy: -53.657
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -620.252866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.252866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.530121 (E_RNA)
where:
Base-Base interactions energy: -455.742
where: short stacking energy: -173.512
Base-Backbone interact. energy: -0.714
local terms energy: -164.074230
where:
bonds (distance) C4'-P energy: -31.986
bonds (distance) P-C4' energy: -26.203
flat angles C4'-P-C4' energy: -35.378
flat angles P-C4'-P energy: -20.549
tors. eta vs tors. theta energy: -49.958
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -607.856781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.856781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.204602 (E_RNA)
where:
Base-Base interactions energy: -442.292
where: short stacking energy: -169.443
Base-Backbone interact. energy: -0.001
local terms energy: -165.910931
where:
bonds (distance) C4'-P energy: -32.951
bonds (distance) P-C4' energy: -29.408
flat angles C4'-P-C4' energy: -32.018
flat angles P-C4'-P energy: -20.106
tors. eta vs tors. theta energy: -51.428
Dist. restrs. and SS energy: 0.348 (S_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: 496
Temperature: 1.150000
Total energy: -550.084086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.084086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.535321 (E_RNA)
where:
Base-Base interactions energy: -420.116
where: short stacking energy: -154.472
Base-Backbone interact. energy: 4.198
local terms energy: -134.617504
where:
bonds (distance) C4'-P energy: -22.221
bonds (distance) P-C4' energy: -24.909
flat angles C4'-P-C4' energy: -26.551
flat angles P-C4'-P energy: -20.432
tors. eta vs tors. theta energy: -40.504
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -563.440426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.440426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.817405 (E_RNA)
where:
Base-Base interactions energy: -433.625
where: short stacking energy: -154.635
Base-Backbone interact. energy: 1.043
local terms energy: -131.235598
where:
bonds (distance) C4'-P energy: -23.066
bonds (distance) P-C4' energy: -21.767
flat angles C4'-P-C4' energy: -24.991
flat angles P-C4'-P energy: -18.416
tors. eta vs tors. theta energy: -42.995
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -539.341906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.341906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.064292 (E_RNA)
where:
Base-Base interactions energy: -406.582
where: short stacking energy: -151.123
Base-Backbone interact. energy: 1.192
local terms energy: -135.674137
where:
bonds (distance) C4'-P energy: -21.177
bonds (distance) P-C4' energy: -24.125
flat angles C4'-P-C4' energy: -26.160
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -40.257
Dist. restrs. and SS energy: 1.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -522.847702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.847702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.166362 (E_RNA)
where:
Base-Base interactions energy: -403.135
where: short stacking energy: -144.331
Base-Backbone interact. energy: 2.106
local terms energy: -122.137382
where:
bonds (distance) C4'-P energy: -13.569
bonds (distance) P-C4' energy: -27.826
flat angles C4'-P-C4' energy: -24.939
flat angles P-C4'-P energy: -15.874
tors. eta vs tors. theta energy: -39.929
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -520.100175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.100175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.978288 (E_RNA)
where:
Base-Base interactions energy: -398.432
where: short stacking energy: -145.933
Base-Backbone interact. energy: 0.606
local terms energy: -123.151875
where:
bonds (distance) C4'-P energy: -20.485
bonds (distance) P-C4' energy: -23.106
flat angles C4'-P-C4' energy: -24.435
flat angles P-C4'-P energy: -18.188
tors. eta vs tors. theta energy: -36.938
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -640.870177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.870177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.049768 (E_RNA)
where:
Base-Base interactions energy: -467.361
where: short stacking energy: -182.105
Base-Backbone interact. energy: -0.123
local terms energy: -173.565834
where:
bonds (distance) C4'-P energy: -30.669
bonds (distance) P-C4' energy: -28.911
flat angles C4'-P-C4' energy: -34.587
flat angles P-C4'-P energy: -25.031
tors. eta vs tors. theta energy: -54.368
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -640.317523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.317523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.543052 (E_RNA)
where:
Base-Base interactions energy: -466.342
where: short stacking energy: -179.361
Base-Backbone interact. energy: -0.001
local terms energy: -174.200200
where:
bonds (distance) C4'-P energy: -28.914
bonds (distance) P-C4' energy: -26.066
flat angles C4'-P-C4' energy: -34.942
flat angles P-C4'-P energy: -28.647
tors. eta vs tors. theta energy: -55.631
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -630.028560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.028560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.230606 (E_RNA)
where:
Base-Base interactions energy: -460.474
where: short stacking energy: -178.938
Base-Backbone interact. energy: -0.001
local terms energy: -170.258697
where:
bonds (distance) C4'-P energy: -26.832
bonds (distance) P-C4' energy: -31.035
flat angles C4'-P-C4' energy: -35.643
flat angles P-C4'-P energy: -25.935
tors. eta vs tors. theta energy: -50.814
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -638.483494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.483494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.749323 (E_RNA)
where:
Base-Base interactions energy: -461.837
where: short stacking energy: -175.907
Base-Backbone interact. energy: -0.239
local terms energy: -176.673714
where:
bonds (distance) C4'-P energy: -30.125
bonds (distance) P-C4' energy: -30.208
flat angles C4'-P-C4' energy: -35.974
flat angles P-C4'-P energy: -27.676
tors. eta vs tors. theta energy: -52.690
Dist. restrs. and SS energy: 0.266 (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: 4
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -611.113981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.113981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.943196 (E_RNA)
where:
Base-Base interactions energy: -452.010
where: short stacking energy: -173.364
Base-Backbone interact. energy: -0.001
local terms energy: -159.931786
where:
bonds (distance) C4'-P energy: -25.175
bonds (distance) P-C4' energy: -29.496
flat angles C4'-P-C4' energy: -29.480
flat angles P-C4'-P energy: -23.570
tors. eta vs tors. theta energy: -52.211
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -582.078832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.078832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.325631 (E_RNA)
where:
Base-Base interactions energy: -433.857
where: short stacking energy: -162.923
Base-Backbone interact. energy: 0.133
local terms energy: -148.602449
where:
bonds (distance) C4'-P energy: -22.488
bonds (distance) P-C4' energy: -29.906
flat angles C4'-P-C4' energy: -30.489
flat angles P-C4'-P energy: -20.869
tors. eta vs tors. theta energy: -44.850
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -557.368241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.368241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.900849 (E_RNA)
where:
Base-Base interactions energy: -414.833
where: short stacking energy: -152.179
Base-Backbone interact. energy: 0.614
local terms energy: -143.682393
where:
bonds (distance) C4'-P energy: -21.430
bonds (distance) P-C4' energy: -30.644
flat angles C4'-P-C4' energy: -31.012
flat angles P-C4'-P energy: -20.144
tors. eta vs tors. theta energy: -40.452
Dist. restrs. and SS energy: 0.533 (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: 9
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -548.000556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.000556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.885713 (E_RNA)
where:
Base-Base interactions energy: -404.080
where: short stacking energy: -148.209
Base-Backbone interact. energy: 1.939
local terms energy: -146.744825
where:
bonds (distance) C4'-P energy: -24.519
bonds (distance) P-C4' energy: -24.460
flat angles C4'-P-C4' energy: -33.370
flat angles P-C4'-P energy: -25.307
tors. eta vs tors. theta energy: -39.088
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -546.310479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.310479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.835251 (E_RNA)
where:
Base-Base interactions energy: -405.989
where: short stacking energy: -155.611
Base-Backbone interact. energy: -1.022
local terms energy: -141.933594
where:
bonds (distance) C4'-P energy: -26.509
bonds (distance) P-C4' energy: -23.829
flat angles C4'-P-C4' energy: -32.097
flat angles P-C4'-P energy: -17.194
tors. eta vs tors. theta energy: -42.304
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.109 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -502.523838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.523838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.626931 (E_RNA)
where:
Base-Base interactions energy: -374.415
where: short stacking energy: -141.085
Base-Backbone interact. energy: -0.194
local terms energy: -131.018406
where:
bonds (distance) C4'-P energy: -19.007
bonds (distance) P-C4' energy: -26.625
flat angles C4'-P-C4' energy: -28.953
flat angles P-C4'-P energy: -16.049
tors. eta vs tors. theta energy: -40.385
Dist. restrs. and SS energy: 3.103 (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: 2
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -652.308616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.308616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.531860 (E_RNA)
where:
Base-Base interactions energy: -473.163
where: short stacking energy: -183.517
Base-Backbone interact. energy: -0.001
local terms energy: -179.367578
where:
bonds (distance) C4'-P energy: -31.448
bonds (distance) P-C4' energy: -32.404
flat angles C4'-P-C4' energy: -36.042
flat angles P-C4'-P energy: -27.353
tors. eta vs tors. theta energy: -52.121
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -635.212347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.212347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.293843 (E_RNA)
where:
Base-Base interactions energy: -465.610
where: short stacking energy: -175.875
Base-Backbone interact. energy: -0.004
local terms energy: -169.680006
where:
bonds (distance) C4'-P energy: -27.707
bonds (distance) P-C4' energy: -31.994
flat angles C4'-P-C4' energy: -36.511
flat angles P-C4'-P energy: -22.809
tors. eta vs tors. theta energy: -50.660
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -625.406144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.406144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.566377 (E_RNA)
where:
Base-Base interactions energy: -458.971
where: short stacking energy: -176.497
Base-Backbone interact. energy: -0.001
local terms energy: -166.594885
where:
bonds (distance) C4'-P energy: -26.535
bonds (distance) P-C4' energy: -27.022
flat angles C4'-P-C4' energy: -33.315
flat angles P-C4'-P energy: -27.649
tors. eta vs tors. theta energy: -52.074
Dist. restrs. and SS energy: 0.160 (S_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: 498
Temperature: 1.050000
Total energy: -616.554779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.554779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.767113 (E_RNA)
where:
Base-Base interactions energy: -457.106
where: short stacking energy: -172.526
Base-Backbone interact. energy: -0.004
local terms energy: -159.657388
where:
bonds (distance) C4'-P energy: -22.829
bonds (distance) P-C4' energy: -32.763
flat angles C4'-P-C4' energy: -30.902
flat angles P-C4'-P energy: -21.496
tors. eta vs tors. theta energy: -51.668
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -603.154604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.154604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.565017 (E_RNA)
where:
Base-Base interactions energy: -449.737
where: short stacking energy: -174.052
Base-Backbone interact. energy: -0.631
local terms energy: -153.197018
where:
bonds (distance) C4'-P energy: -31.603
bonds (distance) P-C4' energy: -23.355
flat angles C4'-P-C4' energy: -33.192
flat angles P-C4'-P energy: -15.914
tors. eta vs tors. theta energy: -49.134
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -577.827125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.827125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.065355 (E_RNA)
where:
Base-Base interactions energy: -430.256
where: short stacking energy: -163.154
Base-Backbone interact. energy: 0.686
local terms energy: -148.495497
where:
bonds (distance) C4'-P energy: -23.141
bonds (distance) P-C4' energy: -26.088
flat angles C4'-P-C4' energy: -36.457
flat angles P-C4'-P energy: -19.004
tors. eta vs tors. theta energy: -43.806
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 498
Temperature: 1.200000
Total energy: -547.796554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.796554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.174192 (E_RNA)
where:
Base-Base interactions energy: -404.378
where: short stacking energy: -144.532
Base-Backbone interact. energy: -0.250
local terms energy: -143.546884
where:
bonds (distance) C4'-P energy: -21.556
bonds (distance) P-C4' energy: -32.137
flat angles C4'-P-C4' energy: -33.699
flat angles P-C4'-P energy: -15.185
tors. eta vs tors. theta energy: -40.970
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -534.742465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.742465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.747724 (E_RNA)
where:
Base-Base interactions energy: -406.706
where: short stacking energy: -150.389
Base-Backbone interact. energy: 0.451
local terms energy: -130.102328
where:
bonds (distance) C4'-P energy: -16.722
bonds (distance) P-C4' energy: -23.752
flat angles C4'-P-C4' energy: -28.700
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -40.189
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -536.485614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.485614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.440082 (E_RNA)
where:
Base-Base interactions energy: -405.234
where: short stacking energy: -155.385
Base-Backbone interact. energy: -1.139
local terms energy: -135.825532
where:
bonds (distance) C4'-P energy: -23.372
bonds (distance) P-C4' energy: -20.826
flat angles C4'-P-C4' energy: -26.017
flat angles P-C4'-P energy: -24.372
tors. eta vs tors. theta energy: -41.238
Dist. restrs. and SS energy: 4.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -499.053332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.053332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.827329 (E_RNA)
where:
Base-Base interactions energy: -371.358
where: short stacking energy: -134.181
Base-Backbone interact. energy: -0.135
local terms energy: -133.334745
where:
bonds (distance) C4'-P energy: -30.652
bonds (distance) P-C4' energy: -27.949
flat angles C4'-P-C4' energy: -26.314
flat angles P-C4'-P energy: -12.828
tors. eta vs tors. theta energy: -35.592
Dist. restrs. and SS energy: 5.774 (S_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: 499
Temperature: 0.900000
Total energy: -648.825914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.825914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.138762 (E_RNA)
where:
Base-Base interactions energy: -465.780
where: short stacking energy: -179.621
Base-Backbone interact. energy: -0.002
local terms energy: -183.356719
where:
bonds (distance) C4'-P energy: -26.105
bonds (distance) P-C4' energy: -36.837
flat angles C4'-P-C4' energy: -35.571
flat angles P-C4'-P energy: -29.692
tors. eta vs tors. theta energy: -55.152
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -632.296603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.296603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.514311 (E_RNA)
where:
Base-Base interactions energy: -461.288
where: short stacking energy: -172.812
Base-Backbone interact. energy: -0.043
local terms energy: -171.717539
where:
bonds (distance) C4'-P energy: -29.803
bonds (distance) P-C4' energy: -29.496
flat angles C4'-P-C4' energy: -32.576
flat angles P-C4'-P energy: -28.907
tors. eta vs tors. theta energy: -50.935
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -622.353541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.353541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.692632 (E_RNA)
where:
Base-Base interactions energy: -453.731
where: short stacking energy: -171.985
Base-Backbone interact. energy: -0.000
local terms energy: -168.961782
where:
bonds (distance) C4'-P energy: -29.818
bonds (distance) P-C4' energy: -28.385
flat angles C4'-P-C4' energy: -33.466
flat angles P-C4'-P energy: -26.416
tors. eta vs tors. theta energy: -50.877
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -612.652152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.652152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.857034 (E_RNA)
where:
Base-Base interactions energy: -446.727
where: short stacking energy: -170.880
Base-Backbone interact. energy: -0.354
local terms energy: -165.775784
where:
bonds (distance) C4'-P energy: -27.811
bonds (distance) P-C4' energy: -34.128
flat angles C4'-P-C4' energy: -29.811
flat angles P-C4'-P energy: -24.130
tors. eta vs tors. theta energy: -49.895
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -599.905852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.905852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.069483 (E_RNA)
where:
Base-Base interactions energy: -441.334
where: short stacking energy: -169.315
Base-Backbone interact. energy: -0.002
local terms energy: -158.733461
where:
bonds (distance) C4'-P energy: -29.512
bonds (distance) P-C4' energy: -22.368
flat angles C4'-P-C4' energy: -32.354
flat angles P-C4'-P energy: -25.701
tors. eta vs tors. theta energy: -48.798
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -571.711433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.711433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.533167 (E_RNA)
where:
Base-Base interactions energy: -437.167
where: short stacking energy: -163.662
Base-Backbone interact. energy: -0.175
local terms energy: -135.191656
where:
bonds (distance) C4'-P energy: -22.396
bonds (distance) P-C4' energy: -26.985
flat angles C4'-P-C4' energy: -27.956
flat angles P-C4'-P energy: -15.226
tors. eta vs tors. theta energy: -42.629
Dist. restrs. and SS energy: 0.822 (S_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: 499
Temperature: 1.200000
Total energy: -549.932153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.932153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.421077 (E_RNA)
where:
Base-Base interactions energy: -411.822
where: short stacking energy: -153.089
Base-Backbone interact. energy: -0.516
local terms energy: -138.082575
where:
bonds (distance) C4'-P energy: -23.425
bonds (distance) P-C4' energy: -17.694
flat angles C4'-P-C4' energy: -34.039
flat angles P-C4'-P energy: -21.157
tors. eta vs tors. theta energy: -41.767
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -553.473923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.473923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.840593 (E_RNA)
where:
Base-Base interactions energy: -408.579
where: short stacking energy: -154.185
Base-Backbone interact. energy: -1.857
local terms energy: -151.350644
where:
bonds (distance) C4'-P energy: -22.513
bonds (distance) P-C4' energy: -29.146
flat angles C4'-P-C4' energy: -31.782
flat angles P-C4'-P energy: -24.837
tors. eta vs tors. theta energy: -43.072
Dist. restrs. and SS energy: 7.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -535.895459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.895459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.257177 (E_RNA)
where:
Base-Base interactions energy: -404.632
where: short stacking energy: -150.220
Base-Backbone interact. energy: -1.282
local terms energy: -132.504759
where:
bonds (distance) C4'-P energy: -23.587
bonds (distance) P-C4' energy: -20.601
flat angles C4'-P-C4' energy: -31.336
flat angles P-C4'-P energy: -17.112
tors. eta vs tors. theta energy: -39.869
Dist. restrs. and SS energy: 1.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -489.986119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.986119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.671525 (E_RNA)
where:
Base-Base interactions energy: -370.577
where: short stacking energy: -135.559
Base-Backbone interact. energy: -0.993
local terms energy: -125.101081
where:
bonds (distance) C4'-P energy: -27.392
bonds (distance) P-C4' energy: -25.051
flat angles C4'-P-C4' energy: -23.014
flat angles P-C4'-P energy: -14.144
tors. eta vs tors. theta energy: -35.501
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)
out arg RESULTS//1/PHYHIPL_1-0c516ff3_01
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
==================================
temp. level: 1, replica: 2
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -638.372728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.372728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.491333 (E_RNA)
where:
Base-Base interactions energy: -468.982
where: short stacking energy: -180.195
Base-Backbone interact. energy: -0.041
local terms energy: -169.967917
where:
bonds (distance) C4'-P energy: -24.136
bonds (distance) P-C4' energy: -30.078
flat angles C4'-P-C4' energy: -37.574
flat angles P-C4'-P energy: -25.308
tors. eta vs tors. theta energy: -52.871
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 500
Temperature: 0.950000
Total energy: -642.811579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.811579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.025380 (E_RNA)
where:
Base-Base interactions energy: -458.537
where: short stacking energy: -169.682
Base-Backbone interact. energy: -0.000
local terms energy: -184.488105
where:
bonds (distance) C4'-P energy: -32.074
bonds (distance) P-C4' energy: -33.782
flat angles C4'-P-C4' energy: -36.160
flat angles P-C4'-P energy: -28.047
tors. eta vs tors. theta energy: -54.424
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 500
Temperature: 1.000000
Total energy: -615.614810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.614810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.002448 (E_RNA)
where:
Base-Base interactions energy: -448.568
where: short stacking energy: -170.857
Base-Backbone interact. energy: -0.047
local terms energy: -167.387410
where:
bonds (distance) C4'-P energy: -27.914
bonds (distance) P-C4' energy: -30.265
flat angles C4'-P-C4' energy: -35.741
flat angles P-C4'-P energy: -23.026
tors. eta vs tors. theta energy: -50.441
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 500
Temperature: 1.050000
Total energy: -615.569554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.569554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.028226 (E_RNA)
where:
Base-Base interactions energy: -451.198
where: short stacking energy: -172.899
Base-Backbone interact. energy: -0.156
local terms energy: -164.674076
where:
bonds (distance) C4'-P energy: -29.163
bonds (distance) P-C4' energy: -26.093
flat angles C4'-P-C4' energy: -32.663
flat angles P-C4'-P energy: -25.911
tors. eta vs tors. theta energy: -50.845
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 500
Temperature: 1.100000
Total energy: -589.148187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.148187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.340610 (E_RNA)
where:
Base-Base interactions energy: -437.934
where: short stacking energy: -162.722
Base-Backbone interact. energy: -0.166
local terms energy: -151.240546
where:
bonds (distance) C4'-P energy: -27.669
bonds (distance) P-C4' energy: -28.241
flat angles C4'-P-C4' energy: -28.335
flat angles P-C4'-P energy: -21.529
tors. eta vs tors. theta energy: -45.466
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 500
Temperature: 1.150000
Total energy: -606.479759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.479759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.946829 (E_RNA)
where:
Base-Base interactions energy: -446.511
where: short stacking energy: -175.497
Base-Backbone interact. energy: -0.122
local terms energy: -160.313508
where:
bonds (distance) C4'-P energy: -26.572
bonds (distance) P-C4' energy: -30.186
flat angles C4'-P-C4' energy: -31.480
flat angles P-C4'-P energy: -23.452
tors. eta vs tors. theta energy: -48.624
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 500
Temperature: 1.200000
Total energy: -548.059989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.059989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.779821 (E_RNA)
where:
Base-Base interactions energy: -413.425
where: short stacking energy: -155.365
Base-Backbone interact. energy: -0.137
local terms energy: -135.218581
where:
bonds (distance) C4'-P energy: -23.939
bonds (distance) P-C4' energy: -22.059
flat angles C4'-P-C4' energy: -29.931
flat angles P-C4'-P energy: -17.112
tors. eta vs tors. theta energy: -42.178
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 500
Temperature: 1.250000
Total energy: -543.344076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.344076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.894226 (E_RNA)
where:
Base-Base interactions energy: -399.240
where: short stacking energy: -142.238
Base-Backbone interact. energy: 0.550
local terms energy: -145.204726
where:
bonds (distance) C4'-P energy: -23.667
bonds (distance) P-C4' energy: -28.527
flat angles C4'-P-C4' energy: -33.040
flat angles P-C4'-P energy: -22.714
tors. eta vs tors. theta energy: -37.257
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 500
Temperature: 1.300000
Total energy: -530.936251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.936251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.355987 (E_RNA)
where:
Base-Base interactions energy: -377.987
where: short stacking energy: -143.997
Base-Backbone interact. energy: -0.363
local terms energy: -155.190766
where:
bonds (distance) C4'-P energy: -29.464
bonds (distance) P-C4' energy: -26.947
flat angles C4'-P-C4' energy: -30.472
flat angles P-C4'-P energy: -23.869
tors. eta vs tors. theta energy: -44.438
Dist. restrs. and SS energy: 2.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -495.889880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.889880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.476713 (E_RNA)
where:
Base-Base interactions energy: -378.019
where: short stacking energy: -141.298
Base-Backbone interact. energy: -0.279
local terms energy: -127.178545
where:
bonds (distance) C4'-P energy: -15.378
bonds (distance) P-C4' energy: -29.453
flat angles C4'-P-C4' energy: -25.786
flat angles P-C4'-P energy: -20.986
tors. eta vs tors. theta energy: -35.575
Dist. restrs. and SS energy: 9.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)